diff --git a/.gitattributes b/.gitattributes index 660c85d619..f81d32a235 100644 --- a/.gitattributes +++ b/.gitattributes @@ -3,3 +3,9 @@ .github export-ignore .lgtm.yml export-ignore SECURITY.md export-ignore +* text=auto +*.jpg -text +*.pdf -text +*.gz -text +*.png -text +*.ps -text diff --git a/bench/POTENTIALS/ffield.comb b/bench/POTENTIALS/ffield.comb index d1817464fb..50474104b1 100644 --- a/bench/POTENTIALS/ffield.comb +++ b/bench/POTENTIALS/ffield.comb @@ -1,98 +1,98 @@ -# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys) -# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 -# -# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O -# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O -# -# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) -# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) -# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) -# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) -# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation) -# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005) -# -# Multiple entries can be added to this file, LAMMPS reads the ones it needs -# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters -# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA -# 27 entries for a system containing three elements A, B and C -# These entries are in LAMMPS "metal" units -# -Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 -O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 -Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0 -Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0 -Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -# -Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -# -Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0 -O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 -# -Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16 -Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16 -# -Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 -O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 -Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 -O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 -Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30 -O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30 -# -Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 -O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 -Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 -O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 -Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 -O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 -# -Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 -Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 -Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 -O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys) +# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 +# +# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O +# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O +# +# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) +# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) +# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) +# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) +# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation) +# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005) +# +# Multiple entries can be added to this file, LAMMPS reads the ones it needs +# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters +# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA +# 27 entries for a system containing three elements A, B and C +# These entries are in LAMMPS "metal" units +# +Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 +O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 +Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0 +Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0 +Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +# +Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +# +Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0 +O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 +# +Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16 +Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16 +# +Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 +O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 +Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 +O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 +Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30 +O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30 +# +Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 +O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 +Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 +O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 +Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 +O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 +# +Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 +Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 +Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 +O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 947c555842..4db1eb1541 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -51,6 +51,7 @@ if(DOWNLOAD_QUIP) GIT_TAG origin/public GIT_SHALLOW YES GIT_PROGRESS YES + GIT_SUBMODULES "src/fox;src/GAP" PATCH_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_BINARY_DIR}/quip.config /arch/Makefile.lammps CONFIGURE_COMMAND env QUIP_ARCH=lammps make config BUILD_COMMAND env QUIP_ARCH=lammps make libquip diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 4947bf53a0..264a77ed5b 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -261,4 +261,4 @@ in case the new code is intended to be later included in LAMMPS directly. A plugin may be registered under an existing style name. In that case the plugin will override the existing code. This can be used to modify the behavior of existing styles or to debug new versions of them without -having to recompile/reinstall all of LAMMPS. +having to re-compile or re-install all of LAMMPS. diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index a5dc19fe79..a0b141b0ca 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -165,5 +165,4 @@ changed. How to do this depends on the build system you are using. URL "git@github.com:lammps/lammps.git". The LAMMPS GitHub project is currently managed by Axel Kohlmeyer -(Temple U, akohlmey at gmail.com) and Richard Berger (Temple U, -richard.berger at temple.edu). +(Temple U, akohlmey at gmail.com). diff --git a/doc/src/fix_polarize.rst b/doc/src/fix_polarize.rst index 760c977b62..b95692b92b 100644 --- a/doc/src/fix_polarize.rst +++ b/doc/src/fix_polarize.rst @@ -143,7 +143,7 @@ control the induced charge solver and the initial values of the interface elemen *polarize/bem/gmres* or *polarize/bem/icc* compute a global 2-element vector which can be accessed by various :doc:`output commands `. The first element is the number of iterations when the solver terminates -(of which the upperbound is set by *iter_max*). The second element is the RMS error. +(of which the upper bound is set by *iter_max*). The second element is the RMS error. Restrictions diff --git a/doc/src/pair_python.rst b/doc/src/pair_python.rst index 65e1cd1611..b74eb74557 100644 --- a/doc/src/pair_python.rst +++ b/doc/src/pair_python.rst @@ -20,6 +20,9 @@ Examples pair_style python 2.5 pair_coeff * * py_pot.LJCutMelt lj + pair_style python 10.0 + pair_coeff * * py_pot.HarmonicCut A B + pair_style hybrid/overlay coul/long 12.0 python 12.0 pair_coeff * * coul/long pair_coeff * * python py_pot.LJCutSPCE OW NULL @@ -159,23 +162,82 @@ Following the *LJCutMelt* example, here are the two functions: to be multiplied by delta x, delta y, and delta z to conveniently obtain the three components of the force vector between these two atoms. +Below is a more complex example using *real* units and defines an interaction +equivalent to: + +.. code-block:: LAMMPS + + units real + pair_style harmonic/cut + pair_coeff 1 1 0.2 9.0 + pair_coeff 2 2 0.4 9.0 + +This uses the default geometric mixing. The equivalent input with pair +style *python* is: + +.. code-block:: LAMMPS + + units real + pair_style python 10.0 + pair_coeff * * py_pot.Harmonic A B + +Note that while for pair style *harmonic/cut* the cutoff is implicitly +set to the minimum of the harmonic potential, for pair style python a +global cutoff must be set and it must be equal or larger to the implicit +cutoff of the potential in python, which has to explicitly return zero +force and energy beyond the cutoff. Also, the mixed parameters have to +be explicitly provided. The corresponding python code is: + +.. code-block:: python + + class Harmonic(LAMMPSPairPotential): + def __init__(self): + super(Harmonic,self).__init__() + self.units = 'real' + # set coeffs: K, r0 + self.coeff = {'A' : {'A' : (0.2,9.0), + 'B' : (math.sqrt(0.2*0.4),9.0)}, + 'B' : {'A' : (math.sqrt(0.2*0.4),9.0), + 'B' : (0.4,9.0)}} + + def compute_force(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r < coeff[1]): + return 2.0*delta*coeff[0]/r + else: + return 0.0 + + def compute_energy(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r < coeff[1]): + return delta*delta*coeff[0] + else: + return 0.0 + ---------- -.. note:: +.. admonition:: Performance Impact + :class: note - The evaluation of scripted python code will slow down the - computation pairwise interactions quite significantly. However, this - can be largely worked around through using the python pair style not - for the actual simulation, but to generate tabulated potentials on the - fly using the :doc:`pair_write ` command. Please see below - for an example LAMMPS input of how to build a table file: + The evaluation of scripted python code will slow down the computation + of pairwise interactions quite significantly. However, this performance + penalty can be worked around through using the python pair style not + for the actual simulation, but to generate tabulated potentials using + the :doc:`pair_write ` command. This will also enable + GPU or multi-thread acceleration through the GPU, KOKKOS, or OPENMP + package versions of the *table* pair style. Please see below for a + LAMMPS input example demonstrating how to build a table file: .. code-block:: LAMMPS pair_style python 2.5 pair_coeff * * py_pot.LJCutMelt lj - shell rm -f melt.table - pair_write 1 1 2000 rsq 0.01 2.5 lj1_lj2.table lj + shell rm -f lj.table + pair_write 1 1 2000 rsq 0.01 2.5 lj.table lj Note that it is strongly recommended to try to **delete** the potential table file before generating it. Since the *pair_write* command will @@ -190,7 +252,7 @@ to be assigned to the LAMMPS atom types like this: .. code-block:: LAMMPS pair_style table linear 2000 - pair_coeff 1 1 melt.table lj + pair_coeff 1 1 lj.table lj This can also be done for more complex systems. Please see the *examples/python* folders for a few more examples. diff --git a/doc/src/shell.rst b/doc/src/shell.rst index af5c110fee..6ebd9e2abf 100644 --- a/doc/src/shell.rst +++ b/doc/src/shell.rst @@ -20,8 +20,9 @@ Syntax dir1,dir2 = one or more directories to create *mv* args = old new old = old filename - new = new filename - *rm* args = file1 file2 ... + new = new filename or destination folder + *rm* args = [-f] file1 file2 ... + -f = turn off warnings (optional) file1,file2 = one or more filenames to delete *rmdir* args = dir1 dir2 ... dir1,dir2 = one or more directories to delete @@ -36,8 +37,8 @@ Examples shell cd sub1 shell cd .. - shell mkdir tmp1 tmp2 tmp3 - shell rmdir tmp1 + shell mkdir tmp1 tmp2/tmp3 + shell rmdir tmp1 tmp2 shell mv log.lammps hold/log.1 shell rm TMP/file1 TMP/file2 shell putenv LAMMPS_POTENTIALS=../../potentials @@ -50,34 +51,39 @@ Description Execute a shell command. A few simple file-based shell commands are supported directly, in Unix-style syntax. Any command not listed above is passed as-is to the C-library system() call, which invokes -the command in a shell. +the command in a shell. To use the external executable instead of +the built-in version one needs to use a full path, for example +*/bin/rm* instead of *rm*. The built-in commands will also work +on operating systems, that do not - by default - provide the +corresponding external executables (like *mkdir* on Windows). -This is means to invoke other commands from your input script. For -example, you can move files around in preparation for the next section -of the input script. Or you can run a program that pre-processes data -for input into LAMMPS. Or you can run a program that post-processes -LAMMPS output data. +This command provides a ways to invoke custom commands or executables +from your input script. For example, you can move files around in +preparation for the next section of the input script. Or you can run a +program that pre-processes data for input into LAMMPS. Or you can run a +program that post-processes LAMMPS output data. With the exception of *cd*, all commands, including ones invoked via a system() call, are executed by only a single processor, so that -files/directories are not being manipulated by multiple processors. +files/directories are not being manipulated by multiple processors +concurrently which may result in unexpected errors or corrupted files. -The *cd* command executes the Unix "cd" command to change the working -directory. All subsequent LAMMPS commands that read/write files will -use the new directory. All processors execute this command. +The *cd* command changes the current working directory similar to +the ``cd`` command. All subsequent LAMMPS commands that read/write files +will use the new directory. All processors execute this command. -The *mkdir* command executes the Unix "mkdir" command to create one or -more directories. +The *mkdir* command creates directories similar to the Unix ``mkdir -p`` +command. That is, it will attempt to create the entire path of +sub-directories if they do not exist yet. -The *mv* command executes the Unix "mv" command to rename a file and/or -move it to a new directory. +The *mv* command renames a file and/or moves it to a new directory. +It cannot rename files across filesystem boundaries or between drives. -The *rm* command executes the Unix "rm" command to remove one or more -files. +The *rm* command deletes file similar to the Unix ``rm`` command. -The *rmdir* command executes the Unix "rmdir" command to remove one or -more directories. A directory must be empty to be successfully -removed. +The *rmdir* command deletes directories similar to Unix ``rmdir`` command. +If a directory is not empty, its contents are also removed recursively +similar to the Unix ``rm -r`` command. The *putenv* command defines or updates an environment variable directly. Since this command does not pass through the shell, no shell variable @@ -107,9 +113,9 @@ with 3 arguments: file1 10 file2. Restrictions """""""""""" -LAMMPS does not detect errors or print warnings when any of these -commands execute. E.g. if the specified directory does not exist, -executing the *cd* command will silently do nothing. +LAMMPS will do a best effort to detect errors and print suitable +warnings, but due to the nature of delegating commands to the C-library +system() call, this is not always reliable. Related commands """""""""""""""" diff --git a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse b/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse index c45ea874e9..16eea4667f 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse +++ b/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse @@ -1,72 +1,72 @@ -# DESCRIPTION: haynes-schockley -echo both -units metal - -variable V equal 5000.0 -variable n0 equal 0.085 -variable dn equal 2.0*${n0} -variable dt equal 0.0005 -variable s equal 10 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion Cu_cddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC material all Cu - -fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -#fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC fix electron_temperature all 300. -#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -#fix_modify AtC fix electron_density all ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix temperature lbc 300.0 -fix_modify AtC fix temperature rbc 300.0 -fix_modify AtC fix electron_temperature lbc 300.0 -fix_modify AtC fix electron_temperature rbc 300.0 -fix_modify AtC fix electric_potential all 0. -fix_modify AtC extrinsic electron_integration implicit - -# electron velocity -fix_modify AtC initial electron_velocity x all 0. -#fix_modify AtC fix electron_velocity x all 0. -fix_modify AtC initial electron_velocity y all 0. -fix_modify AtC fix electron_velocity y all 0 -fix_modify AtC initial electron_velocity z all 0. -fix_modify AtC fix electron_velocity z all 0. - -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output convective_pulseFE $s text binary -thermo $s -#run 100 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc -$V -fix_modify AtC fix electric_potential rbc 0 -fix_modify AtC source electric_potential all ${n0} -fix_modify AtC extrinsic electron_integration implicit 10 -run 100 +# DESCRIPTION: haynes-schockley +echo both +units metal + +variable V equal 5000.0 +variable n0 equal 0.085 +variable dn equal 2.0*${n0} +variable dt equal 0.0005 +variable s equal 10 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block -50 50 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc convective_drift_diffusion Cu_cddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 100 1 1 simRegion f p p + +fix_modify AtC material all Cu + +fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF + +# fix a temperature +fix_modify AtC initial temperature all 300.0 +#fix_modify AtC initial electron_temperature all 300.0 +fix_modify AtC fix electron_temperature all 300. +#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. +fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} +#fix_modify AtC fix electron_density all ${n0} +# isolate system: +# diffusion: dn/dx = 0 +# drift : n = 0 +fix_modify AtC fix electron_density lbc ${n0} +fix_modify AtC fix electron_density rbc ${n0} +fix_modify AtC fix temperature lbc 300.0 +fix_modify AtC fix temperature rbc 300.0 +fix_modify AtC fix electron_temperature lbc 300.0 +fix_modify AtC fix electron_temperature rbc 300.0 +fix_modify AtC fix electric_potential all 0. +fix_modify AtC extrinsic electron_integration implicit + +# electron velocity +fix_modify AtC initial electron_velocity x all 0. +#fix_modify AtC fix electron_velocity x all 0. +fix_modify AtC initial electron_velocity y all 0. +fix_modify AtC fix electron_velocity y all 0 +fix_modify AtC initial electron_velocity z all 0. +fix_modify AtC fix electron_velocity z all 0. + +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output convective_pulseFE $s text binary +thermo $s +#run 100 + +# free electric field and allow shielding +fix_modify AtC unfix electric_potential all +fix_modify AtC fix electric_potential lbc -$V +fix_modify AtC fix electric_potential rbc 0 +fix_modify AtC source electric_potential all ${n0} +fix_modify AtC extrinsic electron_integration implicit 10 +run 100 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger b/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger index 8cbe4f9627..b9d5057e48 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger +++ b/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger @@ -1,66 +1,66 @@ -# needs description -# DESCRIPTION: haynes-schockley -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x - -echo both -units metal - -variable dt equal 0.0000001 -variable s equal 1 -variable L equal 10.0 -variable N equal 40 -variable T equal 30000.0 -variable E equal 0.5 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block 0 $L 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p - -variable a equal $L-0.1 -variable b equal $L+0.1 -fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF - -# ics/bcs : density consistent with wave function -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density lbc 0 -#fix_modify AtC fix electron_density rbc 0 -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0 -fix_modify AtC fix electron_wavefunction rbc 0 - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output ddm_schrodingerFE $s text -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 -fix_modify AtC unfix electric_potential all -# ends zero -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc 0 -run 1 -# ends from gradient -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 -run 1 - +# needs description +# DESCRIPTION: haynes-schockley +# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) +# w/ E = phi,x + +echo both +units metal + +variable dt equal 0.0000001 +variable s equal 1 +variable L equal 10.0 +variable N equal 40 +variable T equal 30000.0 +variable E equal 0.5 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block 0 $L 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create $N 1 1 simRegion f p p + +variable a equal $L-0.1 +variable b equal $L+0.1 +fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF + +# ics/bcs : density consistent with wave function +fix_modify AtC initial temperature all 300.0 +fix_modify AtC fix temperature all 300.0 +fix_modify AtC initial electron_temperature all $T +fix_modify AtC fix electron_temperature all $T +fix_modify AtC initial electron_density all 0.0 +#fix_modify AtC fix electron_density lbc 0 +#fix_modify AtC fix electron_density rbc 0 +fix_modify AtC initial electric_potential all 0.0 +fix_modify AtC initial electron_wavefunction all 0.0 +fix_modify AtC fix electron_wavefunction lbc 0 +fix_modify AtC fix electron_wavefunction rbc 0 + +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output ddm_schrodingerFE $s text +fix_modify AtC extrinsic electron_integration implicit 1 +fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 +fix_modify AtC unfix electric_potential all +# ends zero +fix_modify AtC fix electric_potential lbc 0 +fix_modify AtC fix electric_potential rbc 0 +run 1 +# ends from gradient +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 +run 1 + diff --git a/examples/PACKAGES/atc/drift_diffusion/in.finite_well b/examples/PACKAGES/atc/drift_diffusion/in.finite_well index 6abe0c88e6..7750ad8b59 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.finite_well +++ b/examples/PACKAGES/atc/drift_diffusion/in.finite_well @@ -1,75 +1,75 @@ -#needs description -echo both -units metal - -variable E equal 0.1 -variable L equal 10.0 -#variable N equal 100 -variable N equal 80 -variable T equal 1000 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 -variable s equal 1 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -variable a equal 0.5*$L -region simRegion block -$a $a 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p -variable a equal 0.2*$L+0.001 -fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF -fix_modify AtC material well Ge - -variable b equal $a-0.002 -fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF - -# ics/bcs -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -# -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -# -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density all -0.001 -#fix_modify AtC fix electron_density well 0.002 -# -fix_modify AtC initial electric_potential all 0.0 -#fix_modify AtC fix electric_potential lbc 0.5 -#fix_modify AtC fix electric_potential rbc 0.5 -fix_modify AtC fix electric_potential lbc 0.0 -fix_modify AtC fix electric_potential rbc 0.0 -# -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0.0 -fix_modify AtC fix electron_wavefunction rbc 0.0 - - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output finite_wellFE $s text -fix_modify AtC extrinsic electron_integration implicit 3 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 -variable m equal 1*$s -# (A) no field -run $m -# (B) fixed boundary field -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -run $m +#needs description +echo both +units metal + +variable E equal 0.1 +variable L equal 10.0 +#variable N equal 100 +variable N equal 80 +variable T equal 1000 +variable n0 equal 0.0001 +variable dn equal 2.0*${n0} +variable dt equal 0.0000001 +variable s equal 1 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +variable a equal 0.5*$L +region simRegion block -$a $a 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create $N 1 1 simRegion f p p +variable a equal 0.2*$L+0.001 +fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF +fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF +fix_modify AtC material well Ge + +variable b equal $a-0.002 +fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF + +# ics/bcs +fix_modify AtC initial temperature all 300.0 +fix_modify AtC fix temperature all 300.0 +# +fix_modify AtC initial electron_temperature all $T +fix_modify AtC fix electron_temperature all $T +# +fix_modify AtC initial electron_density all 0.0 +#fix_modify AtC fix electron_density all -0.001 +#fix_modify AtC fix electron_density well 0.002 +# +fix_modify AtC initial electric_potential all 0.0 +#fix_modify AtC fix electric_potential lbc 0.5 +#fix_modify AtC fix electric_potential rbc 0.5 +fix_modify AtC fix electric_potential lbc 0.0 +fix_modify AtC fix electric_potential rbc 0.0 +# +fix_modify AtC initial electron_wavefunction all 0.0 +fix_modify AtC fix electron_wavefunction lbc 0.0 +fix_modify AtC fix electron_wavefunction rbc 0.0 + + +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output finite_wellFE $s text +fix_modify AtC extrinsic electron_integration implicit 3 +fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 +variable m equal 1*$s +# (A) no field +run $m +# (B) fixed boundary field +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 +run $m diff --git a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm b/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm index 89dd9acca1..38ca809126 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm +++ b/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm @@ -1,65 +1,65 @@ -# needs description -# DESCRIPTION: haynes-schockley -# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) -# w/ J = D n,x + mu n phi,x -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x -# NOTE: does not conserve electrons even with fixed E field and zero mobility -# if J=0 --> n,x = mu/D n phi,x - -echo both -units metal - -variable E equal 10.0 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Si_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 -variable perm equal 0.06 -variable nD equal 1.0e-4 -fix_modify AtC source electric_potential all ${nD} - -variable s equal 10 -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output no_atoms_ddmFE $s text -fix_modify AtC extrinsic electron_integration implicit -run 40 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -fix_modify AtC extrinsic electron_integration implicit 10 -run 40 +# needs description +# DESCRIPTION: haynes-schockley +# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) +# w/ J = D n,x + mu n phi,x +# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) +# w/ E = phi,x +# NOTE: does not conserve electrons even with fixed E field and zero mobility +# if J=0 --> n,x = mu/D n phi,x + +echo both +units metal + +variable E equal 10.0 +variable n0 equal 0.0001 +variable dn equal 2.0*${n0} +variable dt equal 0.0000001 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block -50 50 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion Si_ddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 100 1 1 simRegion f p p + +fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF + +# fix a temperature +fix_modify AtC initial temperature all 300.0 +fix_modify AtC initial electron_temperature all 300.0 +fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} +# isolate system: +# diffusion: dn/dx = 0 +# drift : n = 0 +fix_modify AtC fix electron_density lbc ${n0} +fix_modify AtC fix electron_density rbc ${n0} +fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 +variable perm equal 0.06 +variable nD equal 1.0e-4 +fix_modify AtC source electric_potential all ${nD} + +variable s equal 10 +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output no_atoms_ddmFE $s text +fix_modify AtC extrinsic electron_integration implicit +run 40 + +# free electric field and allow shielding +fix_modify AtC unfix electric_potential all +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 +fix_modify AtC extrinsic electron_integration implicit 10 +run 40 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm b/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm index 623b171880..db5e7f0586 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm +++ b/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm @@ -1,79 +1,79 @@ -# needs description -#AtC drift diffusion Coupling -# DESCRIPTION: -# electric potential solved over whole domain -# all others only over the lower half -# temperature is fixed over whole domain - -# NOTE the vacuum can fully masked out by making the material -# have null electron_density in Ar_ddm.mat - -echo both -units metal - -variable s equal 100 -variable T equal 20 -variable n equal 0.000004 -variable tol equal 0.1 -variable W equal 1000 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -create_box 1 FE -mass 1 39.95 -atom_modify sort 0 1 - -timestep 0.002 -thermo $s - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Ar_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 4 1 FE f f p - -variable a equal $W+${tol} -fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF -# void is the complement of the wire nodeset -variable a equal $W-${tol} -fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF -fix_modify AtC mesh output null_material_ddmMESH binary - -fix_modify AtC control thermal none - -# fix a temperature -fix_modify AtC initial temperature all $T -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_density all $n -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial temperature void 0.0 -fix_modify AtC initial electron_density void 0.0 -fix_modify AtC initial electric_potential void 0.0 - -# create vacuum -fix_modify AtC material gap Vacuum - -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output null_material_ddmFE $s full_text binary -fix_modify AtC extrinsic electron_integration implicit - -# -fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -fix_modify AtC fix electron_density lbc $n -fix_modify AtC fix electric_potential lbc 0.0 - -variable m equal $s*10 -run $m - +# needs description +#AtC drift diffusion Coupling +# DESCRIPTION: +# electric potential solved over whole domain +# all others only over the lower half +# temperature is fixed over whole domain + +# NOTE the vacuum can fully masked out by making the material +# have null electron_density in Ar_ddm.mat + +echo both +units metal + +variable s equal 100 +variable T equal 20 +variable n equal 0.000004 +variable tol equal 0.1 +variable W equal 1000 + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region FE block -8 8 -6 6 0 3 +region MD block -7 7 -6 0 0 3 +region FREE block -4 4 -6 0 0 3 + +boundary f f p + +# create atoms +create_box 1 FE +mass 1 39.95 +atom_modify sort 0 1 + +timestep 0.002 +thermo $s + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion Ar_ddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 4 4 1 FE f f p + +variable a equal $W+${tol} +fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF +fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF +# void is the complement of the wire nodeset +variable a equal $W-${tol} +fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF +fix_modify AtC mesh output null_material_ddmMESH binary + +fix_modify AtC control thermal none + +# fix a temperature +fix_modify AtC initial temperature all $T +fix_modify AtC initial electron_temperature all $T +fix_modify AtC initial electron_density all $n +fix_modify AtC initial electric_potential all 0.0 +fix_modify AtC initial temperature void 0.0 +fix_modify AtC initial electron_density void 0.0 +fix_modify AtC initial electric_potential void 0.0 + +# create vacuum +fix_modify AtC material gap Vacuum + +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output null_material_ddmFE $s full_text binary +fix_modify AtC extrinsic electron_integration implicit + +# +fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc $T +fix_modify AtC fix electron_temperature rbc $T +fix_modify AtC fix electron_density lbc $n +fix_modify AtC fix electric_potential lbc 0.0 + +variable m equal $s*10 +run $m + diff --git a/examples/PACKAGES/atc/elastic/in.bar1d b/examples/PACKAGES/atc/elastic/in.bar1d index e7f1fa93af..d1eb454b03 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d +++ b/examples/PACKAGES/atc/elastic/in.bar1d @@ -1,91 +1,91 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1dFE 50 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1dFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 +# needs description +#AtC Thermal Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13.5 +#pair_coeff 1 1 0.010323166 3.405 13.5 +pair_coeff 1 1 .238 3.405 13.5 + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum glc_velocity +fix_modify AtC filter type exponential +fix_modify AtC filter scale 1000.0 +fix_modify AtC filter on + +# run to extension +#fix_modify AtC output bar1dFE 50 text +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1dFE 500 text + +# run to equilibrium +timestep 5 +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_damped b/examples/PACKAGES/atc/elastic/in.bar1d_damped index 293c3b2810..740e71ffcf 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_damped +++ b/examples/PACKAGES/atc/elastic/in.bar1d_damped @@ -1,116 +1,116 @@ -# needs description -echo both - -units metal -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 2 simRegion -create_atoms 1 region mdRegion -mass * 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff * * .238 3.405 13.5 -pair_coeff * * 0.010323166 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_damped.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - - -variable v equal 0.00000004e3 -variable n equal 1000 -variable dt equal 0.005 -variable u equal $v*$n*${dt} - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc $v -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1.0 -#fix_modify AtC filter on - -# run to extension -timestep 0.005 -thermo 100 -thermo_style custom step cpu ke pe -run 0 -variable pe0 equal pe -variable pe equal pe-${pe0} -thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] - -run $n - -fix_modify AtC output bar1d_dampedFE 500 text -dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc $u - -# run to equilibrium -thermo 100 -log bar1d_damped.log -run 2000 -fix_modify AtC material all cubic # M damping -run 2000 -fix_modify AtC material all damped # K damping -run 2000 -# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat -# real to metal 1 kcal/mol = 0.04336 eV -variable kCal2eV equal 0.04336 -variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass -#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< -#variable k equal 0.75*0.355649e3*${kCal2eV} -variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark -#variable g equal 0.75*0.355649e3*${kCal2eV} -variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark -variable m equal 2. #0.5*39.95 -fix_modify AtC boundary_dynamics damped_harmonic $k $g $m -run 2000 +# needs description +echo both + +units metal +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 2 simRegion +create_atoms 1 region mdRegion +mass * 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13.5 +#pair_coeff * * .238 3.405 13.5 +pair_coeff * * 0.010323166 3.405 13.5 + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_damped.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + + +variable v equal 0.00000004e3 +variable n equal 1000 +variable dt equal 0.005 +variable u equal $v*$n*${dt} + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc $v +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +fix_modify AtC boundary ghosts + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum glc_velocity +#fix_modify AtC filter type exponential +#fix_modify AtC filter scale 1.0 +#fix_modify AtC filter on + +# run to extension +timestep 0.005 +thermo 100 +thermo_style custom step cpu ke pe +run 0 +variable pe0 equal pe +variable pe equal pe-${pe0} +thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] + +run $n + +fix_modify AtC output bar1d_dampedFE 500 text +dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc $u + +# run to equilibrium +thermo 100 +log bar1d_damped.log +run 2000 +fix_modify AtC material all cubic # M damping +run 2000 +fix_modify AtC material all damped # K damping +run 2000 +# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat +# real to metal 1 kcal/mol = 0.04336 eV +variable kCal2eV equal 0.04336 +variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass +#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< +#variable k equal 0.75*0.355649e3*${kCal2eV} +variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark +#variable g equal 0.75*0.355649e3*${kCal2eV} +variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark +variable m equal 2. #0.5*39.95 +fix_modify AtC boundary_dynamics damped_harmonic $k $g $m +run 2000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_flux b/examples/PACKAGES/atc/elastic/in.bar1d_flux index ee41555cd4..2e6e1925d7 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_flux +++ b/examples/PACKAGES/atc/elastic/in.bar1d_flux @@ -1,98 +1,98 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -#fix_modify AtC control lumped_lambda_solve on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -fix_modify AtC control momentum flux interpolate -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_fluxFE 10 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_fluxFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 +# needs description +#AtC Thermal Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13. +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +#fix_modify AtC control lumped_lambda_solve on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +fix_modify AtC control momentum flux interpolate +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_fluxFE 10 text +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1d_fluxFE 500 text + +# run to equilibrium +timestep 5 +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step b/examples/PACKAGES/atc/elastic/in.bar1d_frac_step index 42531d0a9a..7ce6b2a1d7 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step +++ b/examples/PACKAGES/atc/elastic/in.bar1d_frac_step @@ -1,99 +1,99 @@ -# needs description -#AtC Elastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -8 8 -3 3 -3 3 -region mdRegion block -6 6 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region atomRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum flux interpolate -#fix_modify AtC control momentum hoover # tested in this mode -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1d_frac_step_initFE 50 text binary -#dump D1 all atom 50 bar1d_frac_step_init.dmp -timestep 5 -thermo 100 -run 1000 - -# reset time -fix_modify AtC reset_time 0. -reset_timestep 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_frac_stepFE 500 text #binary -#fix_modify AtC output index step -#undump D1 -#dump D1 all atom 500 bar1d_frac_step.dmp - -# run to equilibrium -timestep 5 -thermo 100 -run 5000 +# needs description +#AtC Elastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -8 8 -3 3 -3 3 +region mdRegion block -6 6 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region atomRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13.5 +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 +fix_modify AtC time_integration fractional_step +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum flux interpolate +#fix_modify AtC control momentum hoover # tested in this mode +#fix_modify AtC filter type exponential +#fix_modify AtC filter scale 1000.0 +#fix_modify AtC filter on + +# run to extension +#fix_modify AtC output bar1d_frac_step_initFE 50 text binary +#dump D1 all atom 50 bar1d_frac_step_init.dmp +timestep 5 +thermo 100 +run 1000 + +# reset time +fix_modify AtC reset_time 0. +reset_timestep 0 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1d_frac_stepFE 500 text #binary +#fix_modify AtC output index step +#undump D1 +#dump D1 all atom 500 bar1d_frac_step.dmp + +# run to equilibrium +timestep 5 +thermo 100 +run 5000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux b/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux index 4584eb67a6..963ccd129b 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux +++ b/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux @@ -1,101 +1,101 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -region simRegion block -12 12 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# turn on multiscale -fix_modify AtC control momentum ghost_flux - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_ghost_fluxFE 500 text -#dump D1 all atom 100 bar1d_ghost_flux.dmp -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 +# Computes elastic waves propagating in and out of a finite temperature region +#AtC ThermoElastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +region simRegion block -12 12 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0, NOTE next for lines commented out for restart +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13. +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# turn on multiscale +fix_modify AtC control momentum ghost_flux + +# new boundary conditions +fix_modify AtC fix velocity x rbc 0.00000004 + + +#fix_modify AtC output follow_ex.fe 50 +#fix_modify AtC localized_lambda on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +#fix_modify AtC control momentum flux +#fix_modify AtC control momentum ghost_flux +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_ghost_fluxFE 500 text +#dump D1 all atom 100 bar1d_ghost_flux.dmp +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC unfix velocity x rbc +#fix_modify AtC fix displacement x rbc 0.0002 + +#fix_modify AtC output bar1d_fluxFE 500 text binary + +# run to equilibrium +timestep 5 +thermo 100 +run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic b/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic index 89068e281f..5bf9a4a26b 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic +++ b/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic @@ -1,139 +1,139 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13. -read_data temp.init -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -8 8 -3 3 -3 3 -#boundary f p p -#region mdBox block -9 9 -3 3 -3 3 -#create_box 1 mdBox -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13. -##pair_coeff 1 1 0.010323166 3.405 13. -#pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat - -# zero initial momentum -fix AtC internal atc elastic Ar_thermo_elastic.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC fix displacement x all 0. -fix_modify AtC fix displacement y all 0. -fix_modify AtC fix displacement z all 0. -fix_modify AtC fix velocity x all 0. -fix_modify AtC fix velocity y all 0. -fix_modify AtC fix velocity z all 0. -fix_modify AtC control momentum glc_velocity -#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary -timestep 0 -thermo 1 -run 1 -unfix AtC - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 -fix_modify AtC fix temperature all 20. - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# rescale thermostat for initial atomic temperatures -fix_modify AtC control thermal rescale 10 -fix_modify AtC control momentum ghost_flux -fix_modify AtC output bar1d_thermo_elasticFE 100 text #binary -timestep 5 -thermo 100 -run 1000 - -# free all nodes -#fix_modify AtC unfix displacement x all -#fix_modify AtC unfix velocity x all -fix_modify AtC unfix temperature all - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix temperature lbc 20. - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -fix_modify AtC control thermal flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_thermo_elasticFE 500 text -#dump D1 all custom 100 bar1d_thermo_elastic.dmp id type x y z vx vy vz -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 +# Computes elastic waves propagating in and out of a finite temperature region +#AtC ThermoElastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# NOTE following 3 lines added for restart +boundary f p p +pair_style lj/cut 13. +read_data temp.init +region simRegion block -12 12 -3 3 -3 3 +# create atoms, NOTE commented out for restart +#region mdRegion block -8 8 -3 3 -3 3 +#boundary f p p +#region mdBox block -9 9 -3 3 -3 3 +#create_box 1 mdBox +#create_atoms 1 region mdRegion +#mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0, NOTE next for lines commented out for restart +#velocity internal create 40. 87287 mom yes loop geom +#pair_style lj/cut 13. +##pair_coeff 1 1 0.010323166 3.405 13. +#pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no +#write_restart tinit.dat + +# zero initial momentum +fix AtC internal atc elastic Ar_thermo_elastic.mat +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off +fix_modify AtC fix displacement x all 0. +fix_modify AtC fix displacement y all 0. +fix_modify AtC fix displacement z all 0. +fix_modify AtC fix velocity x all 0. +fix_modify AtC fix velocity y all 0. +fix_modify AtC fix velocity z all 0. +fix_modify AtC control momentum glc_velocity +#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary +timestep 0 +thermo 1 +run 1 +unfix AtC + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 +fix_modify AtC fix temperature all 20. + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# rescale thermostat for initial atomic temperatures +fix_modify AtC control thermal rescale 10 +fix_modify AtC control momentum ghost_flux +fix_modify AtC output bar1d_thermo_elasticFE 100 text #binary +timestep 5 +thermo 100 +run 1000 + +# free all nodes +#fix_modify AtC unfix displacement x all +#fix_modify AtC unfix velocity x all +fix_modify AtC unfix temperature all + +# new boundary conditions +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix temperature lbc 20. + + +#fix_modify AtC output follow_ex.fe 50 +#fix_modify AtC localized_lambda on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +#fix_modify AtC control momentum flux +#fix_modify AtC control momentum ghost_flux +fix_modify AtC control thermal flux +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_thermo_elasticFE 500 text +#dump D1 all custom 100 bar1d_thermo_elastic.dmp id type x y z vx vy vz +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC unfix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0.0002 + +#fix_modify AtC output bar1d_fluxFE 500 text binary + +# run to equilibrium +timestep 5 +thermo 100 +run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.eam_energy b/examples/PACKAGES/atc/elastic/in.eam_energy index 62398b4e23..20cc51a38f 100644 --- a/examples/PACKAGES/atc/elastic/in.eam_energy +++ b/examples/PACKAGES/atc/elastic/in.eam_energy @@ -1,80 +1,80 @@ -echo both -units metal -atom_style atomic -atom_modify map hash -boundary p p p - -variable l equal 3 -variable l2 equal 0.5*$l -variable L equal 10 -variable L2 equal 0.5*$L -variable h equal $L - -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} -create_box 1 BOX -create_atoms 1 region BOX - -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 - - -### NOTE change to CB -linear -fix PP all atc field Au_elastic.mat -fix_modify PP mesh create 1 $h 1 BOX p f p -fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy -fix_modify PP gradients add displacement -fix_modify PP set reference_potential_energy -fix_modify PP output counter step -fix_modify PP output eam_energyPP 1 text - -fix ATC all atc elastic Au_elastic.mat -fix_modify ATC mesh create 1 $h 1 BOX p f p -fix_modify ATC internal_quadrature off -fix_modify ATC control momentum none -#fix_modify ATC consistent_fe_initialization on -fix_modify ATC output counter step -fix_modify ATC output eam_energyFE 1 text binary -fix_modify ATC material all Au_cubic - - -dump CONFIG all custom 1 eam_energy.dmp id type x y z -thermo 1 - -timestep 0 # 1.e-20 # 0 - -variable e0 equal pe -variable L0 equal ly -run 0 -variable pe equal pe-${e0} -variable dL equal ly-${L0} -variable strain equal v_dL/${L0} - -variable x equal y[1] -variable x2 equal y[2] -variable v equal vy[1] -thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain -thermo_modify format 2 %15.8g - -############################################################################### -log eam_energy.log -run 1 -velocity all set 0 0.1 0 units box -fix_modify ATC fix velocity y all 0.1 -run 1 -velocity all set 0 0.2 0 units box -fix_modify ATC fix velocity y all 0.2 -run 1 -velocity all set 0 0.3 0 units box -fix_modify ATC fix velocity y all 0.3 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 -run 1 +echo both +units metal +atom_style atomic +atom_modify map hash +boundary p p p + +variable l equal 3 +variable l2 equal 0.5*$l +variable L equal 10 +variable L2 equal 0.5*$L +variable h equal $L + +lattice fcc 4.08 origin 0.25 0.25 0.25 +region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} +create_box 1 BOX +create_atoms 1 region BOX + +pair_style eam +pair_coeff * * Au_u3.eam +mass * 196.97 + + +### NOTE change to CB -linear +fix PP all atc field Au_elastic.mat +fix_modify PP mesh create 1 $h 1 BOX p f p +fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy +fix_modify PP gradients add displacement +fix_modify PP set reference_potential_energy +fix_modify PP output counter step +fix_modify PP output eam_energyPP 1 text + +fix ATC all atc elastic Au_elastic.mat +fix_modify ATC mesh create 1 $h 1 BOX p f p +fix_modify ATC internal_quadrature off +fix_modify ATC control momentum none +#fix_modify ATC consistent_fe_initialization on +fix_modify ATC output counter step +fix_modify ATC output eam_energyFE 1 text binary +fix_modify ATC material all Au_cubic + + +dump CONFIG all custom 1 eam_energy.dmp id type x y z +thermo 1 + +timestep 0 # 1.e-20 # 0 + +variable e0 equal pe +variable L0 equal ly +run 0 +variable pe equal pe-${e0} +variable dL equal ly-${L0} +variable strain equal v_dL/${L0} + +variable x equal y[1] +variable x2 equal y[2] +variable v equal vy[1] +thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain +thermo_modify format 2 %15.8g + +############################################################################### +log eam_energy.log +run 1 +velocity all set 0 0.1 0 units box +fix_modify ATC fix velocity y all 0.1 +run 1 +velocity all set 0 0.2 0 units box +fix_modify ATC fix velocity y all 0.2 +run 1 +velocity all set 0 0.3 0 units box +fix_modify ATC fix velocity y all 0.3 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 +run 1 diff --git a/examples/PACKAGES/atc/elastic/in.electron_density b/examples/PACKAGES/atc/elastic/in.electron_density index bd56f8cdd3..446e50397d 100644 --- a/examples/PACKAGES/atc/elastic/in.electron_density +++ b/examples/PACKAGES/atc/elastic/in.electron_density @@ -1,74 +1,74 @@ -# needs description -echo both -units metal -# PARAMETERS----------------------------- -variable s equal 1 -variable L equal 10 -variable e equal 4 -variable E equal 0.0001 -variable V equal $E*$L -# END ----------------------------------- - -atom_style atomic -lattice diamond 1.0 -boundary f p p -region box block -$L $L 0 1 0 1 -create_box 1 box -group box region box -atom_modify sort 0 1 -timestep 0.0 -mass * 12.01 - -# coupling -### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null -fix AtC box atc electrostatic-equilibrium CNT.mat -fix_modify AtC internal_quadrature off -#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group -fix_modify AtC atom_weight constant box 1.0 -fix_modify AtC omit atomic_charge -fix_modify AtC mesh create $e 1 1 box f p p -#fix_modify AtC control momentum flux -fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF - -# bcs/ics conditions -fix_modify AtC fix displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC fix velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF -fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V - -# run -thermo_style custom step cpu etotal ke -thermo $s -fix_modify AtC output electron_densityFE $s text -fix_modify AtC output index step -log electron_density.log - -# run default material -print "default material - table linear" -run $s - -# run CNT1 material -print "CNT1 material - analytical linear" -fix_modify AtC material all CNT1 -run $s - -# run CNT2 material -print "CNT2 material - analytical exponetial" -fix_modify AtC material all CNT2 -run $s - -# run CNT material -print "CNT material - table DOS" -fix_modify AtC material all CNT -#variable E equal 10*$E -#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -run $s - +# needs description +echo both +units metal +# PARAMETERS----------------------------- +variable s equal 1 +variable L equal 10 +variable e equal 4 +variable E equal 0.0001 +variable V equal $E*$L +# END ----------------------------------- + +atom_style atomic +lattice diamond 1.0 +boundary f p p +region box block -$L $L 0 1 0 1 +create_box 1 box +group box region box +atom_modify sort 0 1 +timestep 0.0 +mass * 12.01 + +# coupling +### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null +fix AtC box atc electrostatic-equilibrium CNT.mat +fix_modify AtC internal_quadrature off +#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group +fix_modify AtC atom_weight constant box 1.0 +fix_modify AtC omit atomic_charge +fix_modify AtC mesh create $e 1 1 box f p p +#fix_modify AtC control momentum flux +fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF + +# bcs/ics conditions +fix_modify AtC fix displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC fix velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 + +fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF +fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V + +# run +thermo_style custom step cpu etotal ke +thermo $s +fix_modify AtC output electron_densityFE $s text +fix_modify AtC output index step +log electron_density.log + +# run default material +print "default material - table linear" +run $s + +# run CNT1 material +print "CNT1 material - analytical linear" +fix_modify AtC material all CNT1 +run $s + +# run CNT2 material +print "CNT2 material - analytical exponetial" +fix_modify AtC material all CNT2 +run $s + +# run CNT material +print "CNT material - table DOS" +fix_modify AtC material all CNT +#variable E equal 10*$E +#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V +#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V +run $s + diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex index f1a4356ada..be09981d10 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex @@ -1,56 +1,56 @@ -echo both -units real -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# create atoms -boundary f p p -create_box 1 mdRegion -create_atoms 1 region mdRegion -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -# specify interal/ghost atoms -group internal region mdInternal -velocity internal create 40 87287 mom yes loop geom # <<< NOTE - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -fix_modify AtC mesh read gaussianIC1d_hex.mesh - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -thermo 10 - -#output -fix_modify AtC output gaussianIC1d_hexFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 100 # 400 +echo both +units real +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdRegion block -12 12 -3 3 -3 3 +region mdInternal block -10 10 -3 3 -3 3 + +# create atoms +boundary f p p +create_box 1 mdRegion +create_atoms 1 region mdRegion +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 + +# specify interal/ghost atoms +group internal region mdInternal +velocity internal create 40 87287 mom yes loop geom # <<< NOTE + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +fix_modify AtC mesh read gaussianIC1d_hex.mesh + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# turn on thermostat +fix_modify AtC extrinsic exchange off +fix_modify AtC control thermal rescale 10 + +# equilibrate MD field +timestep 5.0 +thermo 10 + +#output +fix_modify AtC output gaussianIC1d_hexFE 10 text + +# change thermostat +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +# run with FE +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +reset_timestep 0 +run 100 # 400 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex index 2d148b1cb2..fd98c1df97 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex @@ -1,69 +1,69 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion cylinder z 0. 0. ${l2} -$w $w -region mdInternal cylinder z 0. 0. $l -$w $w - -boundary f f f -pair_style lj/cut 13.5 -read_data circle_temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost subtract all internal - -fix AtC internal atc two_temperature Ar_ttm.mat -# computational geometry -fix_modify AtC mesh read gaussianIC2d_hex.mesh -#fix_modify AtC mesh read gaussianIC2d_hex.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.mesh -fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh -fix_modify AtC mesh output gaussianIC2d_hexMESH -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC fix temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC extrinsic exchange off - -# run to equilibrate -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 400 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 - -# numerical parameters -fix_modify AtC extrinsic electron_integration explicit 10 - -# thermostat -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on - -# output -fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary -dump D1 all atom 10 gaussianIC2d_hex.dmp - -# relax the system -run 1000 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdRegion cylinder z 0. 0. ${l2} -$w $w +region mdInternal cylinder z 0. 0. $l -$w $w + +boundary f f f +pair_style lj/cut 13.5 +read_data circle_temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal +group ghost subtract all internal + +fix AtC internal atc two_temperature Ar_ttm.mat +# computational geometry +fix_modify AtC mesh read gaussianIC2d_hex.mesh +#fix_modify AtC mesh read gaussianIC2d_hex.exo +#fix_modify AtC mesh read gaussianIC2d_hex2.exo +#fix_modify AtC mesh read gaussianIC2d_hex2.mesh +fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh +fix_modify AtC mesh output gaussianIC2d_hexMESH +fix_modify AtC boundary ghost +# numerical parameters +fix_modify AtC time_integration fractional_step +fix_modify AtC internal_quadrature off + +# initial conditions +fix_modify AtC fix temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# thermostat +fix_modify AtC control thermal rescale 10 +fix_modify AtC extrinsic exchange off + +# run to equilibrate +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 400 + +# boundary conditions +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 + +# numerical parameters +fix_modify AtC extrinsic electron_integration explicit 10 + +# thermostat +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on + +# output +fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary +dump D1 all atom 10 gaussianIC2d_hex.dmp + +# relax the system +run 1000 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform index 49aa5c084d..251199255b 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform @@ -1,37 +1,37 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh -fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh +fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform index 897d420b2f..d90ea5c6bc 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform @@ -1,37 +1,37 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh -fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh +fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet index 6e5c0d7dd6..3d17e7cdb4 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet @@ -1,40 +1,40 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_tet.mesh -#fix_modify AtC mesh read gaussianIC2d_tet.exo -fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh -fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH -fix_modify AtC output gaussianIC2d_tetFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_tet.mesh +#fix_modify AtC mesh read gaussianIC2d_tet.exo +fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh +fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH +fix_modify AtC output gaussianIC2d_tetFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_hex b/examples/PACKAGES/atc/mesh/in.kernel2d_hex index 7b7710a816..8c61503672 100644 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_hex +++ b/examples/PACKAGES/atc/mesh/in.kernel2d_hex @@ -1,32 +1,32 @@ -echo both -units real -atom_style atomic - -# correct mass density = 1.0120 -# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_cylinder 5.0 -fix_modify AtC mesh read gaussianIC2d_hex.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_hexFE 1 full_text binary -#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +# correct mass density = 1.0120 +# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc hardy +fix_modify AtC kernel quartic_cylinder 5.0 +fix_modify AtC mesh read gaussianIC2d_hex.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output kernel2d_hexFE 1 full_text binary +#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_tet b/examples/PACKAGES/atc/mesh/in.kernel2d_tet index b5bc3832a4..a7680e6352 100644 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_tet +++ b/examples/PACKAGES/atc/mesh/in.kernel2d_tet @@ -1,28 +1,28 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_sphere 5.0 -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_tetFE 1 full_text binary - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc hardy +fix_modify AtC kernel quartic_sphere 5.0 +fix_modify AtC mesh read gaussianIC2d_tet.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output kernel2d_tetFE 1 full_text binary + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.mesh2d_tet b/examples/PACKAGES/atc/mesh/in.mesh2d_tet index 6bff0ef4fd..2c6059bf43 100644 --- a/examples/PACKAGES/atc/mesh/in.mesh2d_tet +++ b/examples/PACKAGES/atc/mesh/in.mesh2d_tet @@ -1,29 +1,29 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc field -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output mesh2d_tetFE 1 full_text binary - -dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc field +fix_modify AtC mesh read gaussianIC2d_tet.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output mesh2d_tetFE 1 full_text binary + +dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.semicircle b/examples/PACKAGES/atc/mesh/in.semicircle index eadb923013..fbf87a7cb3 100644 --- a/examples/PACKAGES/atc/mesh/in.semicircle +++ b/examples/PACKAGES/atc/mesh/in.semicircle @@ -1,101 +1,101 @@ -# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform -echo both -units real -atom_style atomic - -variable l equal 8 -variable g equal 2 -variable lg equal $l+$g -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -boundary f f f - -# region to create atoms -region bigCyl cylinder z 0. 0. ${lg} -$w $w -region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w -region mdRegion intersect 2 bigCyl offsetPlane -#create_box 1 mdRegion -pair_style lj/cut 13.5 -read_data semicircle.init - -# region for internal atoms -region mdInternalCyl cylinder z 0. 0. $l -$w $w -region leftHalfPlane block INF 0. INF INF INF INF -region mdInternal intersect 2 mdInternalCyl leftHalfPlane - -# region for coupling ghosts -region rightHalfPlane block 0. INF INF INF INF INF -region mdGhost union 2 rightHalfPlane mdInternal side out - -#create_atoms 1 region mdRegion -#create_atoms 1 region mdInternal -#create_atoms 2 region mdGhost -#region outerGhost intersect 2 rightHalfPlane mdRegion -#create_atoms 3 region outerGhost - -#pair_style lj/cut 13.5 -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -#mass 1 39.95 -#pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost region mdGhost -#velocity internal create 40 102486 mom yes rot yes dist gaussian -#write_restart semicircle_init.rst - -# ATC commands -fix AtC internal atc thermal Ar_ttm.mat -fix_modify AtC boundary ghost -fix_modify AtC mesh read semicircle.mesh f f p -fix_modify AtC mesh nodeset_to_elementset 2 hole min -fix_modify AtC internal_quadrature off -fix_modify AtC time_integration fractional_step - -# initial conditions -fix_modify AtC fix temperature all 20. -fix_modify AtC control thermal rescale 10 -fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results - -# initial output -#fix_modify AtC mesh output semicircle_mesh -#fix_modify AtC output semicircle_init 100 text binary -#dump D1 all atom 100 semicircle_init.dmp - -# run -timestep 5.0 -thermo 100 -run 500 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC fix temperature 1 20. -fix_modify AtC control thermal flux -fix_modify AtC control localized_lambda on - -# NOTE appears to be a problem with the temporal ramp function -variable delta_t equal 1000*5. -fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} - -# equilibrate filter -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000. -fix_modify AtC filter on - -# equilibration output -fix_modify AtC output semicircleFE 100 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle_equil.dmp - -# run -fix_modify AtC reset_time 0. -reset_timestep 0 -thermo 100 -run 1000 - -# heat source -# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why -#fix_modify AtC source temperature hole 0.0000000001 -#fix_modify AtC output semicircleFE 1 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle.dmp -#run 1#000 +# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform +echo both +units real +atom_style atomic + +variable l equal 8 +variable g equal 2 +variable lg equal $l+$g +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +boundary f f f + +# region to create atoms +region bigCyl cylinder z 0. 0. ${lg} -$w $w +region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w +region mdRegion intersect 2 bigCyl offsetPlane +#create_box 1 mdRegion +pair_style lj/cut 13.5 +read_data semicircle.init + +# region for internal atoms +region mdInternalCyl cylinder z 0. 0. $l -$w $w +region leftHalfPlane block INF 0. INF INF INF INF +region mdInternal intersect 2 mdInternalCyl leftHalfPlane + +# region for coupling ghosts +region rightHalfPlane block 0. INF INF INF INF INF +region mdGhost union 2 rightHalfPlane mdInternal side out + +#create_atoms 1 region mdRegion +#create_atoms 1 region mdInternal +#create_atoms 2 region mdGhost +#region outerGhost intersect 2 rightHalfPlane mdRegion +#create_atoms 3 region outerGhost + +#pair_style lj/cut 13.5 +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +#mass 1 39.95 +#pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal +group ghost region mdGhost +#velocity internal create 40 102486 mom yes rot yes dist gaussian +#write_restart semicircle_init.rst + +# ATC commands +fix AtC internal atc thermal Ar_ttm.mat +fix_modify AtC boundary ghost +fix_modify AtC mesh read semicircle.mesh f f p +fix_modify AtC mesh nodeset_to_elementset 2 hole min +fix_modify AtC internal_quadrature off +fix_modify AtC time_integration fractional_step + +# initial conditions +fix_modify AtC fix temperature all 20. +fix_modify AtC control thermal rescale 10 +fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results + +# initial output +#fix_modify AtC mesh output semicircle_mesh +#fix_modify AtC output semicircle_init 100 text binary +#dump D1 all atom 100 semicircle_init.dmp + +# run +timestep 5.0 +thermo 100 +run 500 + +# boundary conditions +fix_modify AtC unfix temperature all +fix_modify AtC fix temperature 1 20. +fix_modify AtC control thermal flux +fix_modify AtC control localized_lambda on + +# NOTE appears to be a problem with the temporal ramp function +variable delta_t equal 1000*5. +fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} + +# equilibrate filter +fix_modify AtC filter type exponential +fix_modify AtC filter scale 1000. +fix_modify AtC filter on + +# equilibration output +fix_modify AtC output semicircleFE 100 full_text #binary +#undump D1 +#dump D1 all atom 100 semicircle_equil.dmp + +# run +fix_modify AtC reset_time 0. +reset_timestep 0 +thermo 100 +run 1000 + +# heat source +# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why +#fix_modify AtC source temperature hole 0.0000000001 +#fix_modify AtC output semicircleFE 1 full_text #binary +#undump D1 +#dump D1 all atom 100 semicircle.dmp +#run 1#000 diff --git a/examples/PACKAGES/atc/thermal/in.no_atoms b/examples/PACKAGES/atc/thermal/in.no_atoms index cf8def8c6c..a72af18f72 100644 --- a/examples/PACKAGES/atc/thermal/in.no_atoms +++ b/examples/PACKAGES/atc/thermal/in.no_atoms @@ -1,56 +1,56 @@ -# needs description -#AtC thermal Coupling -# -echo both - -units real -atom_style atomic -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -1 1 -1 1 -boundary f p p -create_box 1 feRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc thermal Ar_thermal.mat -timestep 5.0 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix end temperatures and an internal source -fix_modify AtC initial temperature all 20.0 -fix_modify AtC source temperature all 0.0000000000632 -fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 20. -fix_modify AtC fix temperature rbc 20. - -fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF -fix_modify AtC material middle Ar2 - -thermo_style custom step cpu f_AtC[1] f_AtC[2] -fix_modify AtC output no_atomsFE 1000 text binary -thermo 100 -run 10000 - - -fix_modify AtC remove_source temperature all -fix_modify AtC unfix temperature rbc - -fix_modify AtC fix temperature all 20. -run 1 -fix_modify AtC unfix temperature all -reset_timestep 0 - -# fix one end temperature and the a source at the other -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_faceset rbcFace plane x 10.0 -fix_modify AtC fix_flux temperature rbcFace 0.000000001 - -fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used -thermo 100 -run 10000 +# needs description +#AtC thermal Coupling +# +echo both + +units real +atom_style atomic +lattice fcc 5.405 origin 0.25 0.25 0.25 +region feRegion block -10 10 -1 1 -1 1 +boundary f p p +create_box 1 feRegion +mass 1 39.95 # need to keep this +atom_modify sort 0 1 +region dummyRegion block -100 -99 -1 1 -1 1 +group dummy region dummyRegion + +# ID group atc PhysicsType ParameterFile +fix AtC dummy atc thermal Ar_thermal.mat +timestep 5.0 + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 10 1 1 feRegion f p p + +# fix end temperatures and an internal source +fix_modify AtC initial temperature all 20.0 +fix_modify AtC source temperature all 0.0000000000632 +fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF +fix_modify AtC fix temperature lbc 20. +fix_modify AtC fix temperature rbc 20. + +fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF +fix_modify AtC material middle Ar2 + +thermo_style custom step cpu f_AtC[1] f_AtC[2] +fix_modify AtC output no_atomsFE 1000 text binary +thermo 100 +run 10000 + + +fix_modify AtC remove_source temperature all +fix_modify AtC unfix temperature rbc + +fix_modify AtC fix temperature all 20. +run 1 +fix_modify AtC unfix temperature all +reset_timestep 0 + +# fix one end temperature and the a source at the other +fix_modify AtC fix temperature lbc 20. +fix_modify AtC mesh create_faceset rbcFace plane x 10.0 +fix_modify AtC fix_flux temperature rbcFace 0.000000001 + +fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/two_temperature/in.cutout b/examples/PACKAGES/atc/two_temperature/in.cutout index 63cba0f593..935c2a77b2 100644 --- a/examples/PACKAGES/atc/two_temperature/in.cutout +++ b/examples/PACKAGES/atc/two_temperature/in.cutout @@ -1,87 +1,87 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# delete elements from the mesh -# heating and then relaxation - -echo both -units metal -variable INF equal 1000 - -variable T equal 20 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -#create_box 1 FE -#create_atoms 1 region MD -#group internal region FREE -#mass 1 39.95 -#read_data cutout.data -#pair_coeff * * .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#fix NVE internal nve -#thermo 100 -#dump CONFIG all atom 100 cutout.dump -##run 1000 -#unfix NVE -#write_restart cutout.rst - -pair_style lj/cut 13.5 -read_data cutout.init -group internal region FREE -group ghost subtract all internal - -timestep 0.002 -thermo 20 - -# allow initial state to relax -fix NVT internal nvt temp $T $T 10 drag 0.2 -fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 -run 200 -unfix RESCALE -run 800 -unfix NVT - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 8 6 1 FE f f p - -fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF -fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh delete_elements gap - -fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF -fix_modify AtC control thermal flux faceset bndy - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial temperature gap 0.0 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output cutoutFE 10 text -fix_modify AtC extrinsic electron_integration implicit - -# heating -fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC source electron_temperature wire 0.001 -run 200 - -# relaxation -fix_modify AtC remove_source electron_temperature wire -run 200 +# needs description +#AtC Two temperature Coupling +# DESCRIPTION: +# delete elements from the mesh +# heating and then relaxation + +echo both +units metal +variable INF equal 1000 + +variable T equal 20 + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region FE block -8 8 -6 6 0 3 +region MD block -7 7 -6 0 0 3 +region FREE block -4 4 -6 0 0 3 + +boundary f f p + +# create atoms +#create_box 1 FE +#create_atoms 1 region MD +#group internal region FREE +#mass 1 39.95 +#read_data cutout.data +#pair_coeff * * .238 3.405 13.5 +#velocity internal create 40 87287 mom yes loop geom +#fix NVE internal nve +#thermo 100 +#dump CONFIG all atom 100 cutout.dump +##run 1000 +#unfix NVE +#write_restart cutout.rst + +pair_style lj/cut 13.5 +read_data cutout.init +group internal region FREE +group ghost subtract all internal + +timestep 0.002 +thermo 20 + +# allow initial state to relax +fix NVT internal nvt temp $T $T 10 drag 0.2 +fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 +run 200 +unfix RESCALE +run 800 +unfix NVT + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 8 6 1 FE f f p + +fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF +fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF +fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF +fix_modify AtC mesh delete_elements gap + +fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF +fix_modify AtC control thermal flux faceset bndy + +# fix a temperature +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all 30.0 +fix_modify AtC initial temperature gap 0.0 + +# relaxation +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output cutoutFE 10 text +fix_modify AtC extrinsic electron_integration implicit + +# heating +fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc 20. +fix_modify AtC fix electron_temperature rbc 20. +fix_modify AtC source electron_temperature wire 0.001 +run 200 + +# relaxation +fix_modify AtC remove_source electron_temperature wire +run 200 diff --git a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm b/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm index 600e3e95dd..a781f24e2e 100644 --- a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm +++ b/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm @@ -1,94 +1,94 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions w/ free ends & lateral periodic bcs -# initial gaussian electron temperature profile and uniform phonon temperature -# results in fast exchange followed by slower diffusion and finally relaxation -# to equilibrium -# -echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC output gaussianIC_ttmFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 +#AtC Two temperature Coupling +# DESCRIPTION: +# full overlap of MD and FE regions w/ free ends & lateral periodic bcs +# initial gaussian electron temperature profile and uniform phonon temperature +# results in fast exchange followed by slower diffusion and finally relaxation +# to equilibrium +# +echo both +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, +# where N = 4 for fcc, +# s = 3.405 A (Wagner) +# a = 5.25 A (Ashcroft & Mermin, p. 70) +# to create restart : +# write_restart temp.bin +# then : restart2data temp.bin temp.init +#if {restart} +boundary f p p +pair_style lj/cut 13.5 +read_data temp.init +#endif + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region feRegion block -10 10 -3 3 -3 3 +region mdRegion block -12 12 -3 3 -3 3 +region mdInternal block -10 10 -3 3 -3 3 + + +# create atoms, NOTE commented out for restart +#if !{restart} +#boundary f p p +#create_box 1 mdRegion +#create_atoms 1 region mdRegion +#mass 1 39.95 +#pair_style lj/cut 13.5 +#pair_coeff 1 1 .238 3.405 13.5 +#velocity internal create 40 87287 mom yes loop geom +#endif + +# specify interal/ghost atoms +group internal region mdInternal +# do not define ghosts if outside fe region +#group ghost subtract all internal + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 10 1 1 feRegion f p p + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + + +# turn on thermostat +fix_modify AtC extrinsic exchange off +fix_modify AtC control thermal rescale 10 + +# equilibrate MD field +timestep 5.0 +#timestep 0.1 +thermo 10 +#if !{restart} +#run 1000 +#endif + +# write restart file (for atoms) +#if !{restart} +#write_restart gaussianT0.dat +#endif + +#output +fix_modify AtC output gaussianIC_ttmFE 10 text + +# change thermostat +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +# run with FE +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +reset_timestep 0 +run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.no_atoms b/examples/PACKAGES/atc/two_temperature/in.no_atoms index 7bbeec183d..3ca4f125b2 100644 --- a/examples/PACKAGES/atc/two_temperature/in.no_atoms +++ b/examples/PACKAGES/atc/two_temperature/in.no_atoms @@ -1,61 +1,61 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# no atoms and FE regions with periodic boundary conditions. -# heating and then relaxation - -echo both -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# need to create atoms or lammps throws an error -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc two_temperature Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -#fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output no_atomsFE 10 text -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC fix temperature lbc 20. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC source electron_temperature all 1000.0 -fix_modify AtC source electron_temperature all 0.521981 -run 400 - -# relaxation -fix_modify AtC remove_source electron_temperature all -run 400 +# needs description +#AtC Two temperature Coupling +# DESCRIPTION: +# no atoms and FE regions with periodic boundary conditions. +# heating and then relaxation + +echo both +#units real +units metal + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region simRegion block -14 14 -3 3 -3 3 +region feRegion block -12 12 -3 3 -3 3 + +# need to create atoms or lammps throws an error +region mdRegion block -12 12 -3 3 -3 3 +boundary f p p +create_box 1 mdRegion +mass 1 39.95 # need to keep this +atom_modify sort 0 1 +region dummyRegion block -100 -99 -1 1 -1 1 +group dummy region dummyRegion + +# ID group atc PhysicsType ParameterFile +fix AtC dummy atc two_temperature Cu_ttm.mat +timestep 0.002 +thermo 20 + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 feRegion f p p + +# fix a temperature +fix_modify AtC initial temperature all 20.0 +#fix_modify AtC initial electron_temperature all 30.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# relaxation +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output no_atomsFE 10 text +#fix_modify AtC extrinsic electron_integration subcycle 100 +fix_modify AtC extrinsic electron_integration implicit +run 400 + +# heating +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc 20. +fix_modify AtC fix electron_temperature rbc 20. +#fix_modify AtC extrinsic exchange off +#fix_modify AtC fix temperature lbc 20. +#fix_modify AtC fix temperature rbc 20. +#fix_modify AtC extrinsic electron_integration lockstep +#fix_modify AtC source electron_temperature all 1000.0 +fix_modify AtC source electron_temperature all 0.521981 +run 400 + +# relaxation +fix_modify AtC remove_source electron_temperature all +run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange b/examples/PACKAGES/atc/two_temperature/in.uniform_exchange index 84fe1dca05..6e78240f76 100644 --- a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange +++ b/examples/PACKAGES/atc/two_temperature/in.uniform_exchange @@ -1,66 +1,66 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions with full periodic boundary conditions. -# initial electron and phonon temperatures are different and then allowed to -# relax. -# - -units real -atom_style atomic -boundary p p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -pair_style lj/cut 13.5 - -read_data uniform_exchange.init - -region simRegion block -12 12 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 - -# specify interal/ghost atoms -region mdInternal block -12 12 -3 3 -3 3 -group internal region mdInternal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 1 1 feRegion p p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC fix electron_temperature all 30.0 - -timestep 5.0 - -# output -thermo_style custom step pe temp f_AtC[2] f_AtC[4] -thermo 10 - -# equilibrate MD field -fix_modify AtC control thermal rescale 13 -run 500 - -# relax -fix_modify AtC output uniform_exchangeFE 100 text -fix_modify AtC filter type exponential -fix_modify AtC filter scale 5.0e2 -fix_modify AtC filter on -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux - -# run with FE -run 5000 +#AtC Two temperature Coupling +# DESCRIPTION: +# full overlap of MD and FE regions with full periodic boundary conditions. +# initial electron and phonon temperatures are different and then allowed to +# relax. +# + +units real +atom_style atomic +boundary p p p + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, +# where N = 4 for fcc, +# s = 3.405 A (Wagner) +# a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +pair_style lj/cut 13.5 + +read_data uniform_exchange.init + +region simRegion block -12 12 -3 3 -3 3 +region feRegion block -12 12 -3 3 -3 3 + +# create atoms +region mdRegion block -12 12 -3 3 -3 3 + +# specify interal/ghost atoms +region mdInternal block -12 12 -3 3 -3 3 +group internal region mdInternal + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 4 1 1 feRegion p p p + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC fix electron_temperature all 30.0 + +timestep 5.0 + +# output +thermo_style custom step pe temp f_AtC[2] f_AtC[4] +thermo 10 + +# equilibrate MD field +fix_modify AtC control thermal rescale 13 +run 500 + +# relax +fix_modify AtC output uniform_exchangeFE 100 text +fix_modify AtC filter type exponential +fix_modify AtC filter scale 5.0e2 +fix_modify AtC filter on +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux + +# run with FE +run 5000 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane index 6e07b0e4ce..17d12a3ff9 100644 --- a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane +++ b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane @@ -1,119 +1,119 @@ -Created by AJB - -102 atoms -3 atom types - --500.0 500.0 xlo xhi --500.0 500.0 ylo yhi --500.0 500.0 zlo zhi - -Masses - -1 12.01070 # C nuclei -2 1.000794 # H nuclei -3 1.000000 # electron - -Atoms - -1 1 6.00 0 0.000000 0.223271 2.836177 0.99547 -2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884 -3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294 -4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368 -5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518 -6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097 -7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163 -8 1 6.00 0 0.000000 2.887596 2.006776 0.178976 -9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445 -10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029 -11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893 -12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463 -13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795 -14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622 -15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955 -16 2 1.00 0 0.000000 0.703394 1.61118 4.917143 -17 2 1.00 0 0.000000 0.247516 4.887701 1.501501 -18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731 -19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244 -20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855 -21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467 -22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782 -23 2 1.00 0 0.000000 1.599389 -0.164293 -4.40463 -24 2 1.00 0 0.000000 0.980069 -3.286423 -3.255167 -25 2 1.00 0 0.000000 4.264224 2.353276 1.736734 -26 2 1.00 0 0.000000 3.530575 3.152347 -1.469016 -27 3 0.00 1 0.332948 0.223271 2.836177 0.99547 -28 3 0.00 -1 0.332948 0.223271 2.836177 0.99547 -29 3 0.00 1 0.332948 -0.611326 1.278041 3.303884 -30 3 0.00 -1 0.332948 -0.611326 1.278041 3.303884 -31 3 0.00 1 0.332948 -0.645795 -1.544681 2.608294 -32 3 0.00 -1 0.332948 -0.645795 -1.544681 2.608294 -33 3 0.00 1 0.332948 -2.509122 -1.980433 0.419368 -34 3 0.00 -1 0.332948 -2.509122 -1.980433 0.419368 -35 3 0.00 1 0.332948 -1.674732 -0.422977 -1.889518 -36 3 0.00 -1 0.332948 -1.674732 -0.422977 -1.889518 -37 3 0.00 1 0.332948 -1.640226 2.39965 -1.193097 -38 3 0.00 -1 0.332948 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-2.344927 3.794588 -78 3 0.00 -1 1.543000 -1.075077 -2.344927 3.794588 -79 3 0.00 1 1.543000 -1.964103 1.711852 3.7533 -80 3 0.00 -1 1.543000 -1.964103 1.711852 3.7533 -81 3 0.00 1 1.543000 0.318181 1.513571 4.444458 -82 3 0.00 -1 1.543000 0.318181 1.513571 4.444458 -83 3 0.00 1 1.543000 0.240412 4.286604 1.353234 -84 3 0.00 -1 1.543000 0.240412 4.286604 1.353234 -85 3 0.00 1 1.543000 2.024586 -3.82604 1.459412 -86 3 0.00 -1 1.543000 2.024586 -3.82604 1.459412 -87 3 0.00 1 1.543000 2.980948 -2.183945 2.913367 -88 3 0.00 -1 1.543000 2.980948 -2.183945 2.913367 -89 3 0.00 1 1.543000 4.223287 -1.241907 -0.936157 -90 3 0.00 -1 1.543000 4.223287 -1.241907 -0.936157 -91 3 0.00 1 1.543000 -1.242407 3.214498 -2.375463 -92 3 0.00 -1 1.543000 -1.242407 3.214498 -2.375463 -93 3 0.00 1 1.543000 -3.006096 2.847556 -0.800517 -94 3 0.00 -1 1.543000 -3.006096 2.847556 -0.800517 -95 3 0.00 1 1.543000 1.420835 -0.48298 -3.906769 -96 3 0.00 -1 1.543000 1.420835 -0.48298 -3.906769 -97 3 0.00 1 1.543000 0.982976 -2.690326 -3.094098 -98 3 0.00 -1 1.543000 0.982976 -2.690326 -3.094098 -99 3 0.00 1 1.543000 3.860872 2.251751 1.280311 -100 3 0.00 -1 1.543000 3.860872 2.251751 1.280311 -101 3 0.00 1 1.543000 3.342182 2.816694 -0.986155 -102 3 0.00 -1 1.543000 3.342182 2.816694 -0.986155 +Created by AJB + +102 atoms +3 atom types + +-500.0 500.0 xlo xhi +-500.0 500.0 ylo yhi +-500.0 500.0 zlo zhi + +Masses + +1 12.01070 # C nuclei +2 1.000794 # H nuclei +3 1.000000 # electron + +Atoms + +1 1 6.00 0 0.000000 0.223271 2.836177 0.99547 +2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884 +3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294 +4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368 +5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518 +6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097 +7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163 +8 1 6.00 0 0.000000 2.887596 2.006776 0.178976 +9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445 +10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029 +11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893 +12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463 +13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795 +14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622 +15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955 +16 2 1.00 0 0.000000 0.703394 1.61118 4.917143 +17 2 1.00 0 0.000000 0.247516 4.887701 1.501501 +18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731 +19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244 +20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855 +21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467 +22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782 +23 2 1.00 0 0.000000 1.599389 -0.164293 -4.40463 +24 2 1.00 0 0.000000 0.980069 -3.286423 -3.255167 +25 2 1.00 0 0.000000 4.264224 2.353276 1.736734 +26 2 1.00 0 0.000000 3.530575 3.152347 -1.469016 +27 3 0.00 1 0.332948 0.223271 2.836177 0.99547 +28 3 0.00 -1 0.332948 0.223271 2.836177 0.99547 +29 3 0.00 1 0.332948 -0.611326 1.278041 3.303884 +30 3 0.00 -1 0.332948 -0.611326 1.278041 3.303884 +31 3 0.00 1 0.332948 -0.645795 -1.544681 2.608294 +32 3 0.00 -1 0.332948 -0.645795 -1.544681 2.608294 +33 3 0.00 1 0.332948 -2.509122 -1.980433 0.419368 +34 3 0.00 -1 0.332948 -2.509122 -1.980433 0.419368 +35 3 0.00 1 0.332948 -1.674732 -0.422977 -1.889518 +36 3 0.00 -1 0.332948 -1.674732 -0.422977 -1.889518 +37 3 0.00 1 0.332948 -1.640226 2.39965 -1.193097 +38 3 0.00 -1 0.332948 -1.640226 2.39965 -1.193097 +39 3 0.00 1 0.332948 2.018681 -2.373515 1.79163 +40 3 0.00 -1 0.332948 2.018681 -2.373515 1.79163 +41 3 0.00 1 0.332948 2.887596 2.006776 0.178976 +42 3 0.00 -1 0.332948 2.887596 2.006776 0.178976 +43 3 0.00 1 0.332948 0.98999 -1.251962 -2.705445 +44 3 0.00 -1 0.332948 0.98999 -1.251962 -2.705445 +45 3 0.00 1 0.332948 2.853997 -0.815965 -0.517029 +46 3 0.00 -1 0.332948 2.853997 -0.815965 -0.517029 +47 3 0.00 1 1.258000 -0.194028 2.057109 2.149677 +48 3 0.00 -1 1.258000 -0.194028 2.057109 2.149677 +49 3 0.00 1 1.258000 -0.628561 -0.13332 2.956089 +50 3 0.00 -1 1.258000 -0.628561 -0.13332 2.956089 +51 3 0.00 1 1.258000 -1.577458 -1.762557 1.513831 +52 3 0.00 -1 1.258000 -1.577458 -1.762557 1.513831 +53 3 0.00 1 1.258000 -2.091927 -1.201705 -0.735075 +54 3 0.00 -1 1.258000 -2.091927 -1.201705 -0.735075 +55 3 0.00 1 1.258000 -0.708477 2.617913 -0.098814 +56 3 0.00 -1 1.258000 -0.708477 2.617913 -0.098814 +57 3 0.00 1 1.258000 -1.657479 0.988336 -1.541308 +58 3 0.00 -1 1.258000 -1.657479 0.988336 -1.541308 +59 3 0.00 1 1.258000 0.686443 -1.959098 2.199962 +60 3 0.00 -1 1.258000 0.686443 -1.959098 2.199962 +61 3 0.00 1 1.258000 1.555434 2.421476 0.587223 +62 3 0.00 -1 1.258000 1.555434 2.421476 0.587223 +63 3 0.00 1 1.258000 -0.342371 -0.83747 -2.297482 +64 3 0.00 -1 1.258000 -0.342371 -0.83747 -2.297482 +65 3 0.00 1 1.258000 2.436339 -1.59474 0.637301 +66 3 0.00 -1 1.258000 2.436339 -1.59474 0.637301 +67 3 0.00 1 1.258000 2.870796 0.595405 -0.169027 +68 3 0.00 -1 1.258000 2.870796 0.595405 -0.169027 +69 3 0.00 1 1.258000 1.921993 -1.033964 -1.611237 +70 3 0.00 -1 1.258000 1.921993 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1.543000 4.223287 -1.241907 -0.936157 +91 3 0.00 1 1.543000 -1.242407 3.214498 -2.375463 +92 3 0.00 -1 1.543000 -1.242407 3.214498 -2.375463 +93 3 0.00 1 1.543000 -3.006096 2.847556 -0.800517 +94 3 0.00 -1 1.543000 -3.006096 2.847556 -0.800517 +95 3 0.00 1 1.543000 1.420835 -0.48298 -3.906769 +96 3 0.00 -1 1.543000 1.420835 -0.48298 -3.906769 +97 3 0.00 1 1.543000 0.982976 -2.690326 -3.094098 +98 3 0.00 -1 1.543000 0.982976 -2.690326 -3.094098 +99 3 0.00 1 1.543000 3.860872 2.251751 1.280311 +100 3 0.00 -1 1.543000 3.860872 2.251751 1.280311 +101 3 0.00 1 1.543000 3.342182 2.816694 -0.986155 +102 3 0.00 -1 1.543000 3.342182 2.816694 -0.986155 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane_ionized b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane_ionized index 17bbab695e..439a876e36 100644 --- a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane_ionized +++ b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane_ionized @@ -1,118 +1,118 @@ -Created by 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0.000000 0.251667 5.202465 1.579125 -18 2 1.00 0 0.000000 2.074796 -4.663951 1.320307 -19 2 1.00 0 0.000000 3.542471 -2.144066 3.551451 -20 2 1.00 0 0.000000 5.087753 -1.511020 -1.201338 -21 2 1.00 0 0.000000 -1.077021 3.711707 -3.045901 -22 2 1.00 0 0.000000 -3.783389 3.148492 -0.629227 -23 2 1.00 0 0.000000 1.671766 -0.104421 -4.626344 -24 2 1.00 0 0.000000 0.999815 -3.491890 -3.379184 -25 2 1.00 0 0.000000 4.450647 2.434018 1.865941 -26 2 1.00 0 0.000000 3.654660 3.300997 -1.612081 -27 3 0.00 -1 0.328405 -0.634804 1.315020 3.391634 -28 3 0.00 -1 0.328107 -0.670512 -1.590826 2.676675 -29 3 0.00 -1 0.328405 -2.587889 -2.038591 0.422899 -30 3 0.00 -1 0.328107 -1.729909 -0.435889 -1.954405 -31 3 0.00 -1 0.328405 -1.693676 2.469262 -1.236661 -32 3 0.00 -1 0.328405 2.072091 -2.443067 1.835165 -33 3 0.00 -1 0.328405 2.966303 2.064861 0.175553 -34 3 0.00 -1 0.328405 1.013370 -1.288814 -2.793067 -35 3 0.00 -1 0.328108 2.932965 -0.840567 -0.541247 -36 3 0.00 -1 1.326096 -0.210743 2.123398 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16.70400 -1935 2 0.00 -1 3.00000 50.11200 91.87200 25.05600 -1936 2 0.00 -1 3.00000 50.11200 100.22400 33.40800 -1937 2 0.00 -1 3.00000 41.76000 100.22400 41.76000 -1938 2 0.00 -1 3.00000 50.11200 100.22400 50.11200 -1939 2 0.00 -1 3.00000 50.11200 91.87200 58.46400 -1940 2 0.00 -1 3.00000 41.76000 91.87200 66.81600 -1941 2 0.00 -1 3.00000 50.11200 91.87200 75.16800 -1942 2 0.00 -1 3.00000 41.76000 91.87200 83.52000 -1943 2 0.00 -1 3.00000 41.76000 100.22400 91.87200 -1944 2 0.00 -1 3.00000 50.11200 100.22400 100.22400 -1945 2 0.00 -1 3.00000 66.81600 8.35200 8.35200 -1946 2 0.00 -1 3.00000 66.81600 16.70400 16.70400 -1947 2 0.00 -1 3.00000 58.46400 16.70400 25.05600 -1948 2 0.00 -1 3.00000 58.46400 8.35200 33.40800 -1949 2 0.00 -1 3.00000 58.46400 16.70400 41.76000 -1950 2 0.00 -1 3.00000 66.81600 16.70400 50.11200 -1951 2 0.00 -1 3.00000 66.81600 8.35200 58.46400 -1952 2 0.00 -1 3.00000 58.46400 8.35200 66.81600 -1953 2 0.00 -1 3.00000 58.46400 16.70400 75.16800 -1954 2 0.00 -1 3.00000 66.81600 16.70400 83.52000 -1955 2 0.00 -1 3.00000 58.46400 16.70400 91.87200 -1956 2 0.00 -1 3.00000 66.81600 16.70400 100.22400 -1957 2 0.00 -1 3.00000 66.81600 25.05600 8.35200 -1958 2 0.00 -1 3.00000 66.81600 33.40800 16.70400 -1959 2 0.00 -1 3.00000 58.46400 33.40800 25.05600 -1960 2 0.00 -1 3.00000 58.46400 25.05600 33.40800 -1961 2 0.00 -1 3.00000 66.81600 25.05600 41.76000 -1962 2 0.00 -1 3.00000 66.81600 33.40800 50.11200 -1963 2 0.00 -1 3.00000 58.46400 33.40800 58.46400 -1964 2 0.00 -1 3.00000 58.46400 25.05600 66.81600 -1965 2 0.00 -1 3.00000 66.81600 25.05600 75.16800 -1966 2 0.00 -1 3.00000 66.81600 33.40800 83.52000 -1967 2 0.00 -1 3.00000 66.81600 25.05600 91.87200 -1968 2 0.00 -1 3.00000 66.81600 33.40800 100.22400 -1969 2 0.00 -1 3.00000 66.81600 41.76000 8.35200 -1970 2 0.00 -1 3.00000 58.46400 41.76000 16.70400 -1971 2 0.00 -1 3.00000 58.46400 50.11200 25.05600 -1972 2 0.00 -1 3.00000 66.81600 50.11200 33.40800 -1973 2 0.00 -1 3.00000 58.46400 50.11200 41.76000 -1974 2 0.00 -1 3.00000 66.81600 50.11200 50.11200 -1975 2 0.00 -1 3.00000 58.46400 50.11200 58.46400 -1976 2 0.00 -1 3.00000 66.81600 50.11200 66.81600 -1977 2 0.00 -1 3.00000 58.46400 50.11200 75.16800 -1978 2 0.00 -1 3.00000 58.46400 41.76000 83.52000 -1979 2 0.00 -1 3.00000 58.46400 50.11200 91.87200 -1980 2 0.00 -1 3.00000 58.46400 41.76000 100.22400 -1981 2 0.00 -1 3.00000 58.46400 66.81600 8.35200 -1982 2 0.00 -1 3.00000 66.81600 66.81600 16.70400 -1983 2 0.00 -1 3.00000 58.46400 66.81600 25.05600 -1984 2 0.00 -1 3.00000 58.46400 58.46400 33.40800 -1985 2 0.00 -1 3.00000 66.81600 58.46400 41.76000 -1986 2 0.00 -1 3.00000 66.81600 66.81600 50.11200 -1987 2 0.00 -1 3.00000 58.46400 66.81600 58.46400 -1988 2 0.00 -1 3.00000 58.46400 58.46400 66.81600 -1989 2 0.00 -1 3.00000 58.46400 66.81600 75.16800 -1990 2 0.00 -1 3.00000 66.81600 66.81600 83.52000 -1991 2 0.00 -1 3.00000 58.46400 66.81600 91.87200 -1992 2 0.00 -1 3.00000 58.46400 58.46400 100.22400 -1993 2 0.00 -1 3.00000 66.81600 75.16800 8.35200 -1994 2 0.00 -1 3.00000 58.46400 75.16800 16.70400 -1995 2 0.00 -1 3.00000 58.46400 83.52000 25.05600 -1996 2 0.00 -1 3.00000 66.81600 83.52000 33.40800 -1997 2 0.00 -1 3.00000 58.46400 83.52000 41.76000 -1998 2 0.00 -1 3.00000 58.46400 75.16800 50.11200 -1999 2 0.00 -1 3.00000 58.46400 83.52000 58.46400 -2000 2 0.00 -1 3.00000 58.46400 75.16800 66.81600 -2001 2 0.00 -1 3.00000 58.46400 83.52000 75.16800 -2002 2 0.00 -1 3.00000 58.46400 75.16800 83.52000 -2003 2 0.00 -1 3.00000 66.81600 75.16800 91.87200 -2004 2 0.00 -1 3.00000 58.46400 75.16800 100.22400 -2005 2 0.00 -1 3.00000 66.81600 91.87200 8.35200 -2006 2 0.00 -1 3.00000 66.81600 100.22400 16.70400 -2007 2 0.00 -1 3.00000 58.46400 100.22400 25.05600 -2008 2 0.00 -1 3.00000 58.46400 91.87200 33.40800 -2009 2 0.00 -1 3.00000 58.46400 100.22400 41.76000 -2010 2 0.00 -1 3.00000 58.46400 91.87200 50.11200 -2011 2 0.00 -1 3.00000 66.81600 91.87200 58.46400 -2012 2 0.00 -1 3.00000 66.81600 100.22400 66.81600 -2013 2 0.00 -1 3.00000 66.81600 91.87200 75.16800 -2014 2 0.00 -1 3.00000 66.81600 100.22400 83.52000 -2015 2 0.00 -1 3.00000 58.46400 100.22400 91.87200 -2016 2 0.00 -1 3.00000 66.81600 100.22400 100.22400 -2017 2 0.00 -1 3.00000 83.52000 8.35200 8.35200 -2018 2 0.00 -1 3.00000 83.52000 16.70400 16.70400 -2019 2 0.00 -1 3.00000 75.16800 16.70400 25.05600 -2020 2 0.00 -1 3.00000 83.52000 16.70400 33.40800 -2021 2 0.00 -1 3.00000 83.52000 8.35200 41.76000 -2022 2 0.00 -1 3.00000 83.52000 16.70400 50.11200 -2023 2 0.00 -1 3.00000 75.16800 16.70400 58.46400 -2024 2 0.00 -1 3.00000 75.16800 8.35200 66.81600 -2025 2 0.00 -1 3.00000 75.16800 16.70400 75.16800 -2026 2 0.00 -1 3.00000 75.16800 8.35200 83.52000 -2027 2 0.00 -1 3.00000 83.52000 8.35200 91.87200 -2028 2 0.00 -1 3.00000 75.16800 8.35200 100.22400 -2029 2 0.00 -1 3.00000 75.16800 33.40800 8.35200 -2030 2 0.00 -1 3.00000 83.52000 33.40800 16.70400 -2031 2 0.00 -1 3.00000 83.52000 25.05600 25.05600 -2032 2 0.00 -1 3.00000 83.52000 33.40800 33.40800 -2033 2 0.00 -1 3.00000 75.16800 33.40800 41.76000 -2034 2 0.00 -1 3.00000 83.52000 33.40800 50.11200 -2035 2 0.00 -1 3.00000 75.16800 33.40800 58.46400 -2036 2 0.00 -1 3.00000 83.52000 33.40800 66.81600 -2037 2 0.00 -1 3.00000 83.52000 25.05600 75.16800 -2038 2 0.00 -1 3.00000 75.16800 25.05600 83.52000 -2039 2 0.00 -1 3.00000 83.52000 25.05600 91.87200 -2040 2 0.00 -1 3.00000 83.52000 33.40800 100.22400 -2041 2 0.00 -1 3.00000 83.52000 41.76000 8.35200 -2042 2 0.00 -1 3.00000 83.52000 50.11200 16.70400 -2043 2 0.00 -1 3.00000 75.16800 50.11200 25.05600 -2044 2 0.00 -1 3.00000 75.16800 41.76000 33.40800 -2045 2 0.00 -1 3.00000 83.52000 41.76000 41.76000 -2046 2 0.00 -1 3.00000 75.16800 41.76000 50.11200 -2047 2 0.00 -1 3.00000 83.52000 41.76000 58.46400 -2048 2 0.00 -1 3.00000 83.52000 50.11200 66.81600 -2049 2 0.00 -1 3.00000 83.52000 41.76000 75.16800 -2050 2 0.00 -1 3.00000 75.16800 41.76000 83.52000 -2051 2 0.00 -1 3.00000 75.16800 50.11200 91.87200 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75.16800 83.52000 58.46400 -2072 2 0.00 -1 3.00000 83.52000 83.52000 66.81600 -2073 2 0.00 -1 3.00000 75.16800 83.52000 75.16800 -2074 2 0.00 -1 3.00000 75.16800 75.16800 83.52000 -2075 2 0.00 -1 3.00000 75.16800 83.52000 91.87200 -2076 2 0.00 -1 3.00000 75.16800 75.16800 100.22400 -2077 2 0.00 -1 3.00000 83.52000 91.87200 8.35200 -2078 2 0.00 -1 3.00000 83.52000 100.22400 16.70400 -2079 2 0.00 -1 3.00000 83.52000 91.87200 25.05600 -2080 2 0.00 -1 3.00000 83.52000 100.22400 33.40800 -2081 2 0.00 -1 3.00000 83.52000 91.87200 41.76000 -2082 2 0.00 -1 3.00000 83.52000 100.22400 50.11200 -2083 2 0.00 -1 3.00000 75.16800 100.22400 58.46400 -2084 2 0.00 -1 3.00000 75.16800 91.87200 66.81600 -2085 2 0.00 -1 3.00000 83.52000 91.87200 75.16800 -2086 2 0.00 -1 3.00000 83.52000 100.22400 83.52000 -2087 2 0.00 -1 3.00000 75.16800 100.22400 91.87200 -2088 2 0.00 -1 3.00000 83.52000 100.22400 100.22400 -2089 2 0.00 -1 3.00000 100.22400 8.35200 8.35200 -2090 2 0.00 -1 3.00000 100.22400 16.70400 16.70400 -2091 2 0.00 -1 3.00000 100.22400 8.35200 25.05600 -2092 2 0.00 -1 3.00000 100.22400 16.70400 33.40800 -2093 2 0.00 -1 3.00000 91.87200 16.70400 41.76000 -2094 2 0.00 -1 3.00000 91.87200 8.35200 50.11200 -2095 2 0.00 -1 3.00000 100.22400 8.35200 58.46400 -2096 2 0.00 -1 3.00000 100.22400 16.70400 66.81600 -2097 2 0.00 -1 3.00000 100.22400 8.35200 75.16800 -2098 2 0.00 -1 3.00000 100.22400 16.70400 83.52000 -2099 2 0.00 -1 3.00000 100.22400 8.35200 91.87200 -2100 2 0.00 -1 3.00000 100.22400 16.70400 100.22400 -2101 2 0.00 -1 3.00000 100.22400 25.05600 8.35200 -2102 2 0.00 -1 3.00000 91.87200 25.05600 16.70400 -2103 2 0.00 -1 3.00000 100.22400 25.05600 25.05600 -2104 2 0.00 -1 3.00000 91.87200 25.05600 33.40800 -2105 2 0.00 -1 3.00000 91.87200 33.40800 41.76000 -2106 2 0.00 -1 3.00000 100.22400 33.40800 50.11200 -2107 2 0.00 -1 3.00000 91.87200 33.40800 58.46400 -2108 2 0.00 -1 3.00000 91.87200 25.05600 66.81600 -2109 2 0.00 -1 3.00000 100.22400 25.05600 75.16800 -2110 2 0.00 -1 3.00000 91.87200 25.05600 83.52000 -2111 2 0.00 -1 3.00000 91.87200 33.40800 91.87200 -2112 2 0.00 -1 3.00000 100.22400 33.40800 100.22400 -2113 2 0.00 -1 3.00000 91.87200 50.11200 8.35200 -2114 2 0.00 -1 3.00000 100.22400 50.11200 16.70400 -2115 2 0.00 -1 3.00000 100.22400 41.76000 25.05600 -2116 2 0.00 -1 3.00000 100.22400 50.11200 33.40800 -2117 2 0.00 -1 3.00000 100.22400 41.76000 41.76000 -2118 2 0.00 -1 3.00000 91.87200 41.76000 50.11200 -2119 2 0.00 -1 3.00000 100.22400 41.76000 58.46400 -2120 2 0.00 -1 3.00000 100.22400 50.11200 66.81600 -2121 2 0.00 -1 3.00000 100.22400 41.76000 75.16800 -2122 2 0.00 -1 3.00000 100.22400 50.11200 83.52000 -2123 2 0.00 -1 3.00000 100.22400 41.76000 91.87200 -2124 2 0.00 -1 3.00000 100.22400 50.11200 100.22400 -2125 2 0.00 -1 3.00000 100.22400 58.46400 8.35200 -2126 2 0.00 -1 3.00000 91.87200 58.46400 16.70400 -2127 2 0.00 -1 3.00000 100.22400 58.46400 25.05600 -2128 2 0.00 -1 3.00000 91.87200 58.46400 33.40800 -2129 2 0.00 -1 3.00000 91.87200 66.81600 41.76000 -2130 2 0.00 -1 3.00000 91.87200 58.46400 50.11200 -2131 2 0.00 -1 3.00000 100.22400 58.46400 58.46400 -2132 2 0.00 -1 3.00000 91.87200 58.46400 66.81600 -2133 2 0.00 -1 3.00000 91.87200 66.81600 75.16800 -2134 2 0.00 -1 3.00000 100.22400 66.81600 83.52000 -2135 2 0.00 -1 3.00000 91.87200 66.81600 91.87200 -2136 2 0.00 -1 3.00000 91.87200 58.46400 100.22400 -2137 2 0.00 -1 3.00000 91.87200 83.52000 8.35200 -2138 2 0.00 -1 3.00000 91.87200 75.16800 16.70400 -2139 2 0.00 -1 3.00000 100.22400 75.16800 25.05600 -2140 2 0.00 -1 3.00000 100.22400 83.52000 33.40800 -2141 2 0.00 -1 3.00000 91.87200 83.52000 41.76000 -2142 2 0.00 -1 3.00000 91.87200 75.16800 50.11200 -2143 2 0.00 -1 3.00000 100.22400 75.16800 58.46400 -2144 2 0.00 -1 3.00000 100.22400 83.52000 66.81600 -2145 2 0.00 -1 3.00000 100.22400 75.16800 75.16800 -2146 2 0.00 -1 3.00000 91.87200 75.16800 83.52000 -2147 2 0.00 -1 3.00000 100.22400 75.16800 91.87200 -2148 2 0.00 -1 3.00000 91.87200 75.16800 100.22400 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2 0.00 1 3.00000 91.87200 50.11200 75.16800 +3418 2 0.00 1 3.00000 91.87200 41.76000 83.52000 +3419 2 0.00 1 3.00000 91.87200 50.11200 91.87200 +3420 2 0.00 1 3.00000 91.87200 41.76000 100.22400 +3421 2 0.00 1 3.00000 91.87200 66.81600 8.35200 +3422 2 0.00 1 3.00000 100.22400 66.81600 16.70400 +3423 2 0.00 1 3.00000 91.87200 66.81600 25.05600 +3424 2 0.00 1 3.00000 100.22400 66.81600 33.40800 +3425 2 0.00 1 3.00000 100.22400 58.46400 41.76000 +3426 2 0.00 1 3.00000 100.22400 66.81600 50.11200 +3427 2 0.00 1 3.00000 91.87200 66.81600 58.46400 +3428 2 0.00 1 3.00000 100.22400 66.81600 66.81600 +3429 2 0.00 1 3.00000 100.22400 58.46400 75.16800 +3430 2 0.00 1 3.00000 91.87200 58.46400 83.52000 +3431 2 0.00 1 3.00000 100.22400 58.46400 91.87200 +3432 2 0.00 1 3.00000 100.22400 66.81600 100.22400 +3433 2 0.00 1 3.00000 100.22400 75.16800 8.35200 +3434 2 0.00 1 3.00000 100.22400 83.52000 16.70400 +3435 2 0.00 1 3.00000 91.87200 83.52000 25.05600 +3436 2 0.00 1 3.00000 91.87200 75.16800 33.40800 +3437 2 0.00 1 3.00000 100.22400 75.16800 41.76000 +3438 2 0.00 1 3.00000 100.22400 83.52000 50.11200 +3439 2 0.00 1 3.00000 91.87200 83.52000 58.46400 +3440 2 0.00 1 3.00000 91.87200 75.16800 66.81600 +3441 2 0.00 1 3.00000 91.87200 83.52000 75.16800 +3442 2 0.00 1 3.00000 100.22400 83.52000 83.52000 +3443 2 0.00 1 3.00000 91.87200 83.52000 91.87200 +3444 2 0.00 1 3.00000 100.22400 83.52000 100.22400 +3445 2 0.00 1 3.00000 91.87200 100.22400 8.35200 +3446 2 0.00 1 3.00000 100.22400 100.22400 16.70400 +3447 2 0.00 1 3.00000 100.22400 91.87200 25.05600 +3448 2 0.00 1 3.00000 100.22400 100.22400 33.40800 +3449 2 0.00 1 3.00000 91.87200 100.22400 41.76000 +3450 2 0.00 1 3.00000 91.87200 91.87200 50.11200 +3451 2 0.00 1 3.00000 91.87200 100.22400 58.46400 +3452 2 0.00 1 3.00000 91.87200 91.87200 66.81600 +3453 2 0.00 1 3.00000 91.87200 100.22400 75.16800 +3454 2 0.00 1 3.00000 100.22400 100.22400 83.52000 +3455 2 0.00 1 3.00000 91.87200 100.22400 91.87200 +3456 2 0.00 1 3.00000 100.22400 100.22400 100.22400 diff --git a/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs b/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs index 76ecae7b44..2b4094af75 100644 --- a/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs +++ b/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs @@ -1,6006 +1,6006 @@ -Source: M.I. Mendelev, unpublished -Contact information: mendelev@ameslab.gov -Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4) -1 Na -10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000 -11 2.29897700000000E+0001 4.22786798098572E+0000 bcc -0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001 --2.23606797749979E-0001 -2.44948974278318E-0001 -2.64575131106459E-0001 -2.82842712474619E-0001 -3.00000000000000E-0001 --3.16227766016838E-0001 -3.31662479035540E-0001 -3.46410161513775E-0001 -3.60555127546399E-0001 -3.74165738677394E-0001 --3.87298334620742E-0001 -4.00000000000000E-0001 -4.12310562561766E-0001 -4.24264068711929E-0001 -4.35889894354067E-0001 --4.47213595499958E-0001 -4.58257569495584E-0001 -4.69041575982343E-0001 -4.79583152331272E-0001 -4.89897948556636E-0001 --5.00000000000000E-0001 -5.09901951359279E-0001 -5.19615242270663E-0001 -5.29150262212918E-0001 -5.38516480713450E-0001 --5.47722557505166E-0001 -5.56776436283002E-0001 -5.65685424949238E-0001 -5.74456264653803E-0001 -5.83095189484530E-0001 --5.91607978309962E-0001 -6.00000000000000E-0001 -6.08276253029822E-0001 -6.16441400296898E-0001 -6.24499799839840E-0001 --6.32455532033676E-0001 -6.40312423743285E-0001 -6.48074069840786E-0001 -6.55743852430200E-0001 -6.63324958071080E-0001 --6.70820393249937E-0001 -6.78232998312527E-0001 -6.85565460040104E-0001 -6.92820323027551E-0001 -7.00000000000000E-0001 --7.07106781186548E-0001 -7.14142842854285E-0001 -7.21110255092798E-0001 -7.28010988928052E-0001 -7.34846922834953E-0001 --7.41619848709566E-0001 -7.48331477354788E-0001 -7.54983443527075E-0001 -7.61577310586391E-0001 -7.68114574786861E-0001 --7.74596669241483E-0001 -7.81024967590665E-0001 -7.87400787401181E-0001 -7.93725393319377E-0001 -8.00000000000000E-0001 --8.06225774829855E-0001 -8.12403840463596E-0001 -8.18535277187245E-0001 -8.24621125123532E-0001 -8.30662386291807E-0001 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6.66873977273309E-0008 - 5.97411358917731E-0008 5.33437554593655E-0008 4.74667383980654E-0008 4.20821916984745E-0008 3.71628586402839E-0008 - 3.26821301281065E-0008 2.86140560970481E-0008 2.49333569882986E-0008 2.16154352947598E-0008 1.86363871771627E-0008 - 1.59730141507011E-0008 1.36028348424899E-0008 1.15040968200991E-0008 9.65578849126629E-0009 8.03765107514337E-0009 - 6.63019064518825E-0009 5.41469024397186E-0009 4.37322207013818E-0009 3.48865973767612E-0009 2.74469060779544E-0009 - 2.12582819357182E-0009 1.61742463760986E-0009 1.20568326295078E-0009 8.77671197425942E-0010 6.21332071693833E-0010 - 4.25498791185477E-0010 2.79906382168121E-0010 1.75204912166188E-0010 1.02972484952037E-0010 5.57283103367888E-0011 - 2.69458489853916E-0011 1.10660324784449E-0011 3.51055884905364E-0012 6.95263818452957E-0013 4.35679574858516E-0014 +Source: M.I. Mendelev, unpublished +Contact information: mendelev@ameslab.gov +Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4) +1 Na +10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000 +11 2.29897700000000E+0001 4.22786798098572E+0000 bcc +0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001 +-2.23606797749979E-0001 -2.44948974278318E-0001 -2.64575131106459E-0001 -2.82842712474619E-0001 -3.00000000000000E-0001 +-3.16227766016838E-0001 -3.31662479035540E-0001 -3.46410161513775E-0001 -3.60555127546399E-0001 -3.74165738677394E-0001 +-3.87298334620742E-0001 -4.00000000000000E-0001 -4.12310562561766E-0001 -4.24264068711929E-0001 -4.35889894354067E-0001 +-4.47213595499958E-0001 -4.58257569495584E-0001 -4.69041575982343E-0001 -4.79583152331272E-0001 -4.89897948556636E-0001 +-5.00000000000000E-0001 -5.09901951359279E-0001 -5.19615242270663E-0001 -5.29150262212918E-0001 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a/examples/PACKAGES/interlayer/lebedeva/2particles.in +++ b/examples/PACKAGES/interlayer/lebedeva/2particles.in @@ -1,63 +1,63 @@ -# After running LAMMPS with this input script a number of dump files is created. -# To extract the data from there I used grep script: -# grep '^2 ' *cfg > LammpsResult.dat -# After that after removing some text from LammpsResult.dat, -# the data can be viewed by lebedeva00.plot -# -# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland -# Email: softquake@gmail.com - - -# ---------- Start simulation --------------------- -clear -units metal -dimension 3 -boundary f f f -atom_style atomic - -# ========================== Create Atomistic Structure =========================== - -region whole block 0 20 0 20 0 10 -create_box 2 whole - -read_data 2particles.dat add append - -region graphite block INF INF INF INF 0 10 units box -group graphite type 1 2 -group graphene1 type 1 -group graphene2 type 2 - -pair_style hybrid/overlay lebedeva/z 20 -pair_coeff * * none -pair_coeff 1 2 lebedeva/z CC.Lebedeva C C - -mass 1 12.01 # Carbon -mass 2 12.01 # Carbon - -neighbor 0.3 bin -neigh_modify delay 1 check yes - -compute peratom all pe/atom - -dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz -dump_modify 1 pad 3 - -thermo 10 -thermo_style custom step pe press temp -thermo_modify lost ignore - -label STEP_LOOP - -variable MYSTEP loop 0 400 pad # in degrees -variable DELTA_STEP equal 0.05 - -displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0 - -run 1 - -next MYSTEP -jump SELF STEP_LOOP - -print "all done" - - +# After running LAMMPS with this input script a number of dump files is created. +# To extract the data from there I used grep script: +# grep '^2 ' *cfg > LammpsResult.dat +# After that after removing some text from LammpsResult.dat, +# the data can be viewed by lebedeva00.plot +# +# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland +# Email: softquake@gmail.com + + +# ---------- Start simulation --------------------- +clear +units metal +dimension 3 +boundary f f f +atom_style atomic + +# ========================== Create Atomistic Structure =========================== + +region whole block 0 20 0 20 0 10 +create_box 2 whole + +read_data 2particles.dat add append + +region graphite block INF INF INF INF 0 10 units box +group graphite type 1 2 +group graphene1 type 1 +group graphene2 type 2 + +pair_style hybrid/overlay lebedeva/z 20 +pair_coeff * * none +pair_coeff 1 2 lebedeva/z CC.Lebedeva C C + +mass 1 12.01 # Carbon +mass 2 12.01 # Carbon + +neighbor 0.3 bin +neigh_modify delay 1 check yes + +compute peratom all pe/atom + +dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz +dump_modify 1 pad 3 + +thermo 10 +thermo_style custom step pe press temp +thermo_modify lost ignore + +label STEP_LOOP + +variable MYSTEP loop 0 400 pad # in degrees +variable DELTA_STEP equal 0.05 + +displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0 + +run 1 + +next MYSTEP +jump SELF STEP_LOOP + +print "all done" + + diff --git a/examples/PACKAGES/latboltz/toycar/in.toycar b/examples/PACKAGES/latboltz/toycar/in.toycar index 726dcde7b9..979a4f9750 100644 --- a/examples/PACKAGES/latboltz/toycar/in.toycar +++ b/examples/PACKAGES/latboltz/toycar/in.toycar @@ -11,6 +11,7 @@ units cgs dimension 3 boundary p p f atom_style atomic +processors * 1 * #-------------------------------------------------------------------------# # Set up the simulation box @@ -464,11 +465,11 @@ pair_style lj/cut 1.2 pair_coeff * * 0.0 0.0 timestep 0.025 - -unfix FL +if "$(is_defined(dump,mydump))" then "undump mydump" reset_timestep 0 +#dump mydump all atom 10000 run.lammpstrj #variable total_force equal 0.2 #variable node_force equal "v_total_force / 178" #fix drag all addforce 0.0 0.0 0.0 diff --git a/examples/PACKAGES/machdyn/funnel_flow/boundary.stl b/examples/PACKAGES/machdyn/funnel_flow/boundary.stl index 6c3921a82c..b0b1efd03f 100644 --- 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2.0000000E+02 1.0212800E+02 + vertex -3.959172E+00 2.0000000E+02 9.9541112E+01 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 1.0548119E+00 2.0000000E+02 1.0518242E+02 + vertex -2.903173E+00 2.0000000E+02 1.0419064E+02 + vertex -5.808527E-02 2.0000000E+02 9.9766629E+01 + endloop + endfacet + facet normal 2.3509999E-14 -1.0 -9.685415E-15 + outer loop + vertex -1.409539E+01 2.0000000E+02 1.1513030E+02 + vertex -1.500000E+01 2.0000000E+02 1.1000000E+02 + vertex -1.176732E+01 2.0000000E+02 1.1197791E+02 + endloop + endfacet + facet normal -4.920683E-16 -1.0 1.2883734E-14 + outer loop + vertex -1.149067E+01 2.0000000E+02 1.1964181E+02 + vertex -1.409539E+01 2.0000000E+02 1.1513030E+02 + vertex -9.649045E+00 2.0000000E+02 1.1530012E+02 + endloop + endfacet + facet normal -1.390560E-14 -1.0 -4.034036E-16 + outer loop + vertex -7.500000E+00 2.0000000E+02 1.2299038E+02 + vertex -1.149067E+01 2.0000000E+02 1.1964181E+02 + vertex -7.361965E+00 2.0000000E+02 1.1823222E+02 + endloop + endfacet + facet normal 2.0746802E-15 -1.0 -5.700137E-15 + outer loop + vertex -2.604723E+00 2.0000000E+02 1.2477212E+02 + vertex -7.500000E+00 2.0000000E+02 1.2299038E+02 + vertex -3.816364E+00 2.0000000E+02 1.1934497E+02 + endloop + endfacet + facet normal 1.0911607E-14 -1.0 1.4172294E-16 + outer loop + vertex 2.6047227E+00 2.0000000E+02 1.2477212E+02 + vertex -2.604723E+00 2.0000000E+02 1.2477212E+02 + vertex 5.8952003E-02 2.0000000E+02 1.2023325E+02 + endloop + endfacet + facet normal -9.267166E-15 -1.0 -9.509628E-15 + outer loop + vertex 7.5000000E+00 2.0000000E+02 1.2299038E+02 + vertex 2.6047227E+00 2.0000000E+02 1.2477212E+02 + vertex 3.9650498E+00 2.0000000E+02 1.2045774E+02 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 1.1490667E+01 2.0000000E+02 1.1964181E+02 + vertex 7.5000000E+00 2.0000000E+02 1.2299038E+02 + vertex 6.9973625E+00 2.0000000E+02 1.1786983E+02 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 1.4095389E+01 2.0000000E+02 1.1513030E+02 + vertex 1.1490667E+01 2.0000000E+02 1.1964181E+02 + vertex 9.8376370E+00 2.0000000E+02 1.1547690E+02 + endloop + endfacet + facet normal -1.239326E-14 -1.0 3.3547027E-15 + outer loop + vertex 1.5000000E+01 2.0000000E+02 1.1000000E+02 + vertex 1.4095389E+01 2.0000000E+02 1.1513030E+02 + vertex 1.0933516E+01 2.0000000E+02 1.1192161E+02 + endloop + endfacet + facet normal -1.589785E-14 -1.0 -2.736748E-15 + outer loop + vertex 1.4095389E+01 2.0000000E+02 1.0486970E+02 + vertex 1.5000000E+01 2.0000000E+02 1.1000000E+02 + vertex 1.1766542E+01 2.0000000E+02 1.0801283E+02 + endloop + endfacet + facet normal -1.306895E-14 -1.0 7.5453610E-15 + outer loop + vertex 1.1490667E+01 2.0000000E+02 1.0035819E+02 + vertex 1.4095389E+01 2.0000000E+02 1.0486970E+02 + vertex 9.6469226E+00 2.0000000E+02 1.0469829E+02 + endloop + endfacet + facet normal 4.8909245E-15 -1.0 -5.828777E-15 + outer loop + vertex 7.5000000E+00 2.0000000E+02 9.7009619E+01 + vertex 1.1490667E+01 2.0000000E+02 1.0035819E+02 + vertex 7.3568782E+00 2.0000000E+02 1.0176563E+02 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex 2.6047227E+00 2.0000000E+02 9.5227884E+01 + vertex 7.5000000E+00 2.0000000E+02 9.7009619E+01 + vertex 3.8153832E+00 2.0000000E+02 1.0065458E+02 + endloop + endfacet + facet normal 0.0 -1.0 0.0 + outer loop + vertex -2.604723E+00 2.0000000E+02 9.5227884E+01 + vertex 2.6047227E+00 2.0000000E+02 9.5227884E+01 + vertex -5.808527E-02 2.0000000E+02 9.9766629E+01 + endloop + endfacet + facet normal 2.7078482E-15 -1.0 7.4397519E-15 + outer loop + vertex -7.500000E+00 2.0000000E+02 9.7009619E+01 + vertex -2.604723E+00 2.0000000E+02 9.5227884E+01 + vertex -3.959172E+00 2.0000000E+02 9.9541112E+01 + endloop + endfacet + facet normal -6.573997E-15 -1.0 6.5313915E-16 + outer loop + vertex -1.149067E+01 2.0000000E+02 1.0035819E+02 + vertex -7.500000E+00 2.0000000E+02 9.7009619E+01 + vertex -6.991479E+00 2.0000000E+02 1.0212800E+02 + endloop + endfacet + facet normal -5.479112E-16 -1.0 -6.616156E-15 + outer loop + vertex -1.409539E+01 2.0000000E+02 1.0486970E+02 + vertex -1.149067E+01 2.0000000E+02 1.0035819E+02 + vertex -9.834847E+00 2.0000000E+02 1.0451686E+02 + endloop + endfacet + facet normal 1.5251131E-14 -1.0 2.6891859E-15 + outer loop + vertex -1.500000E+01 2.0000000E+02 1.1000000E+02 + vertex -1.409539E+01 2.0000000E+02 1.0486970E+02 + vertex -1.093240E+01 2.0000000E+02 1.0806929E+02 + endloop + endfacet +endsolid diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline index ed2a67a962..78db9aeabc 100644 --- a/examples/PACKAGES/meam_spline/TiO.meam.spline +++ b/examples/PACKAGES/meam_spline/TiO.meam.spline @@ -1,130 +1,130 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle -meam/spline 2 Ti O -spline3eq -13 --20 0 -1.742692837 3.744277175966 99.4865081627958 -2.05580176725 0.910839730906 10.8702523265355 -2.3689106975 0.388045896634 -1.55322418749562 -2.68201962775 -0.018840906533 2.43630041329215 -2.995128558 -0.248098929639 2.67912713976835 -3.30823748825 -0.264489550297 -0.125056384603077 -3.6213464185 -0.227196189283 1.10662555360438 -3.93445534875 -0.129293090176 -0.592053676745914 -4.247564279 -0.059685366933 -0.470123414607672 -4.56067320925 -0.031100025561 -0.0380739973059663 -4.8737821395 -0.013847363202 -0.0711547960695406 -5.18689106975 -0.003203412728 -0.081768292420175 -5.5 0 -0.0571422964883619 -spline3eq -5 -0.155001355787331 0 -1.9 0.533321679606674 0 -2.8 0.456402081843862 -1.60311717015859 -3.7 -0.324281383502201 1.19940299483249 -4.6 -0.474029826906675 1.47909794595154 -5.5 0 -2.49521499855605 -spline3eq -13 -0 0 -1.742692837 0 0 -2.05580176725 0 0 -2.3689106975 0 0 -2.68201962775 0 0 -2.995128558 0 0 -3.30823748825 0 0 -3.6213464185 0 0 -3.93445534875 0 0 -4.247564279 0 0 -4.56067320925 0 0 -4.8737821395 0 0 -5.18689106975 0 0 -5.5 0 0 -spline3eq -11 --1 0 -2.055801767 1.7475279661 -525.869786904802 -2.2912215903 -5.8677963945 252.796316927755 -2.5266414136 -8.3376288737 71.7318388721015 -2.7620612369 -5.8398712842 -1.93587742753693 -2.9974810602 -3.1140648231 -39.2999192667503 -3.2329008835 -1.7257245065 14.3424136002004 -3.4683207068 -0.4428977017 -29.4925534559498 -3.7037405301 -0.1466643003 -3.18010534572236 -3.9391603534 -0.2095507945 3.33490838803603 -4.1745801767 -0.1442384563 3.71918691359508 -4.41 0 -9.66717019857564 -spline3eq -5 --61.9827585211652 0 -1.9 11.2293641315584 0 -2.8 -27.9976343076148 122.648031332411 -3.7 -8.32979773113248 -54.3340881766381 -4.6 -1.00863195297399 3.23150064581724 -5.5 0 -5.3514242228123 -spline3eq -4 -0.00776934946045395 0.105197706160344 --55.14233165 -0.29745568008 0.00152870603877451 --44.7409899033333 -0.15449458722 0.00038933722543571 --34.3396481566667 0.05098657168 0.00038124926922248 --23.93830641 0.57342694704 0.0156639264890892 -spline3eq -5 --0.00676745157022662 -0.0159520381982146 --23.9928 0.297607384684645 0 --15.9241175 0.216691597077105 -0.0024248755353942 --7.855435 0.0637598673719069 0.00306245895013358 -0.213247499999998 -0.00183450621970427 -0.00177588407633909 -8.28193 -0.111277018874367 0 -spline3eq -10 -2.77327511656661 0 -2.055801767 -0.1485215264 72.2010867146919 -2.31737934844444 1.6845304918 -47.2744689053404 -2.57895692988889 2.0113365977 -15.1859578405326 -2.84053451133333 1.1444092747 3.33978204841873 -3.10211209277778 0.2861606803 2.587867603808 -3.36368967422222 -0.3459281126 6.14070694084556 -3.62526725566667 -0.6257480601 3.7397696717154 -3.88684483711111 -0.6119510826 4.64749084871402 -4.14842241855556 -0.3112059651 2.83275746415936 -4.41 0 -15.0612086827734 -spline3eq -5 -12.3315547862781 0 -1.9 2.62105440156724 0 -2.8 10.2850803058354 -25.439802988016 -3.7 3.23933763743897 -7.20203673434025 -4.6 -5.79049355858613 39.5509978688682 -5.5 0 -41.221771373642 -spline3eq -8 -8.33642274810572 -60.4024574736564 --1 0.07651409193 -110.652321293778 --0.724509054371429 0.14155824541 44.8853405500508 --0.449018108742857 0.75788697341 -25.3065115342002 --0.173527163114286 0.63011570378 -2.48510144915082 -0.101963782514286 0.09049597305 2.68769386908235 -0.377454728142857 -0.35741586657 -1.01558570129633 -0.652945673771428 -0.65293217647 13.4224786001212 -0.9284366194 -6.00912190653 -452.752542694929 -spline3eq -5 -0.137191606537625 -1.55094230968985 --1 0.0513843442016519 0 --0.5 0.0179024412245673 -2.44986494990154 -0 -0.260650876879273 3.91774583656401 -0.5 -0.190163791764901 -4.84414871911743 -1 -0.763795416646599 0 -spline3eq -8 -0 0 --1 0 0 --0.724509054371429 0 0 --0.449018108742857 0 0 --0.173527163114286 0 0 -0.101963782514286 0 0 -0.377454728142857 0 0 -0.652945673771428 0 0 -0.9284366194 0 0 +# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +meam/spline 2 Ti O +spline3eq +13 +-20 0 +1.742692837 3.744277175966 99.4865081627958 +2.05580176725 0.910839730906 10.8702523265355 +2.3689106975 0.388045896634 -1.55322418749562 +2.68201962775 -0.018840906533 2.43630041329215 +2.995128558 -0.248098929639 2.67912713976835 +3.30823748825 -0.264489550297 -0.125056384603077 +3.6213464185 -0.227196189283 1.10662555360438 +3.93445534875 -0.129293090176 -0.592053676745914 +4.247564279 -0.059685366933 -0.470123414607672 +4.56067320925 -0.031100025561 -0.0380739973059663 +4.8737821395 -0.013847363202 -0.0711547960695406 +5.18689106975 -0.003203412728 -0.081768292420175 +5.5 0 -0.0571422964883619 +spline3eq +5 +0.155001355787331 0 +1.9 0.533321679606674 0 +2.8 0.456402081843862 -1.60311717015859 +3.7 -0.324281383502201 1.19940299483249 +4.6 -0.474029826906675 1.47909794595154 +5.5 0 -2.49521499855605 +spline3eq +13 +0 0 +1.742692837 0 0 +2.05580176725 0 0 +2.3689106975 0 0 +2.68201962775 0 0 +2.995128558 0 0 +3.30823748825 0 0 +3.6213464185 0 0 +3.93445534875 0 0 +4.247564279 0 0 +4.56067320925 0 0 +4.8737821395 0 0 +5.18689106975 0 0 +5.5 0 0 +spline3eq +11 +-1 0 +2.055801767 1.7475279661 -525.869786904802 +2.2912215903 -5.8677963945 252.796316927755 +2.5266414136 -8.3376288737 71.7318388721015 +2.7620612369 -5.8398712842 -1.93587742753693 +2.9974810602 -3.1140648231 -39.2999192667503 +3.2329008835 -1.7257245065 14.3424136002004 +3.4683207068 -0.4428977017 -29.4925534559498 +3.7037405301 -0.1466643003 -3.18010534572236 +3.9391603534 -0.2095507945 3.33490838803603 +4.1745801767 -0.1442384563 3.71918691359508 +4.41 0 -9.66717019857564 +spline3eq +5 +-61.9827585211652 0 +1.9 11.2293641315584 0 +2.8 -27.9976343076148 122.648031332411 +3.7 -8.32979773113248 -54.3340881766381 +4.6 -1.00863195297399 3.23150064581724 +5.5 0 -5.3514242228123 +spline3eq +4 +0.00776934946045395 0.105197706160344 +-55.14233165 -0.29745568008 0.00152870603877451 +-44.7409899033333 -0.15449458722 0.00038933722543571 +-34.3396481566667 0.05098657168 0.00038124926922248 +-23.93830641 0.57342694704 0.0156639264890892 +spline3eq +5 +-0.00676745157022662 -0.0159520381982146 +-23.9928 0.297607384684645 0 +-15.9241175 0.216691597077105 -0.0024248755353942 +-7.855435 0.0637598673719069 0.00306245895013358 +0.213247499999998 -0.00183450621970427 -0.00177588407633909 +8.28193 -0.111277018874367 0 +spline3eq +10 +2.77327511656661 0 +2.055801767 -0.1485215264 72.2010867146919 +2.31737934844444 1.6845304918 -47.2744689053404 +2.57895692988889 2.0113365977 -15.1859578405326 +2.84053451133333 1.1444092747 3.33978204841873 +3.10211209277778 0.2861606803 2.587867603808 +3.36368967422222 -0.3459281126 6.14070694084556 +3.62526725566667 -0.6257480601 3.7397696717154 +3.88684483711111 -0.6119510826 4.64749084871402 +4.14842241855556 -0.3112059651 2.83275746415936 +4.41 0 -15.0612086827734 +spline3eq +5 +12.3315547862781 0 +1.9 2.62105440156724 0 +2.8 10.2850803058354 -25.439802988016 +3.7 3.23933763743897 -7.20203673434025 +4.6 -5.79049355858613 39.5509978688682 +5.5 0 -41.221771373642 +spline3eq +8 +8.33642274810572 -60.4024574736564 +-1 0.07651409193 -110.652321293778 +-0.724509054371429 0.14155824541 44.8853405500508 +-0.449018108742857 0.75788697341 -25.3065115342002 +-0.173527163114286 0.63011570378 -2.48510144915082 +0.101963782514286 0.09049597305 2.68769386908235 +0.377454728142857 -0.35741586657 -1.01558570129633 +0.652945673771428 -0.65293217647 13.4224786001212 +0.9284366194 -6.00912190653 -452.752542694929 +spline3eq +5 +0.137191606537625 -1.55094230968985 +-1 0.0513843442016519 0 +-0.5 0.0179024412245673 -2.44986494990154 +0 -0.260650876879273 3.91774583656401 +0.5 -0.190163791764901 -4.84414871911743 +1 -0.763795416646599 0 +spline3eq +8 +0 0 +-1 0 0 +-0.724509054371429 0 0 +-0.449018108742857 0 0 +-0.173527163114286 0 0 +0.101963782514286 0 0 +0.377454728142857 0 0 +0.652945673771428 0 0 +0.9284366194 0 0 diff --git a/examples/PACKAGES/mop/in.compute_stress_mop b/examples/PACKAGES/mop/in.compute_stress_mop index 442596dcf1..00a522cc7a 100644 --- a/examples/PACKAGES/mop/in.compute_stress_mop +++ b/examples/PACKAGES/mop/in.compute_stress_mop @@ -1,40 +1,40 @@ -variable T equal 0.8 -variable p_solid equal 0.05 - -read_data data.mop - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 -pair_coeff 1 2 0.5 1.0 -pair_coeff 2 2 0.0 0.0 -neigh_modify delay 0 - -group liquid type 1 -group solid type 2 -region bottom block INF INF INF INF INF 7.0 -group bottom region bottom -group solid_bottom intersect solid bottom -group solid_up subtract solid solid_bottom - -variable faSolid equal ${p_solid}*lx*ly/count(solid_up) -fix piston_up solid_up aveforce NULL NULL -${faSolid} -fix freeze_up solid_up setforce 0.0 0.0 NULL -fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 -fix nvesol solid nve -compute Tliq liquid temp -fix nvtliq liquid nvt temp $T $T 0.5 -fix_modify nvtliq temp Tliq - -thermo 1000 -thermo_modify flush yes temp Tliq - -fix fxbal all balance 1000 1.05 shift z 10 1.05 - -compute mopz0 all stress/mop z center kin conf -fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time - -compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf -fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector - -run 0 - +variable T equal 0.8 +variable p_solid equal 0.05 + +read_data data.mop + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 0.5 1.0 +pair_coeff 2 2 0.0 0.0 +neigh_modify delay 0 + +group liquid type 1 +group solid type 2 +region bottom block INF INF INF INF INF 7.0 +group bottom region bottom +group solid_bottom intersect solid bottom +group solid_up subtract solid solid_bottom + +variable faSolid equal ${p_solid}*lx*ly/count(solid_up) +fix piston_up solid_up aveforce NULL NULL -${faSolid} +fix freeze_up solid_up setforce 0.0 0.0 NULL +fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 +fix nvesol solid nve +compute Tliq liquid temp +fix nvtliq liquid nvt temp $T $T 0.5 +fix_modify nvtliq temp Tliq + +thermo 1000 +thermo_modify flush yes temp Tliq + +fix fxbal all balance 1000 1.05 shift z 10 1.05 + +compute mopz0 all stress/mop z center kin conf +fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time + +compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf +fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector + +run 0 + diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map index 88d282690c..c815b2b59a 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map @@ -1,66 +1,66 @@ -map file: styrene growth - -1 edgeIDs -30 equivalences -16 createIDs - -InitiatorIDs - -4 -13 - -EdgeIDs - -30 - -CreateIDs - -1 -2 -3 -4 -5 -6 -7 -8 -9 -10 -11 -12 -13 -14 -15 -16 - -Equivalences - -1 45 -2 46 -3 44 -4 43 -5 42 -6 41 -7 40 -8 39 -9 38 -10 37 -11 36 -12 35 -13 34 -14 33 -15 32 -16 31 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 +map file: styrene growth + +1 edgeIDs +30 equivalences +16 createIDs + +InitiatorIDs + +4 +13 + +EdgeIDs + +30 + +CreateIDs + +1 +2 +3 +4 +5 +6 +7 +8 +9 +10 +11 +12 +13 +14 +15 +16 + +Equivalences + +1 45 +2 46 +3 44 +4 43 +5 42 +6 41 +7 40 +8 39 +9 38 +10 37 +11 36 +12 35 +13 34 +14 33 +15 32 +16 31 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template index de0c2383bb..7269e3a269 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template @@ -1,456 +1,456 @@ -molecule template: end of chain plus polymerized styrene - -46 atoms -48 bonds -81 angles -121 dihedrals -35 impropers -1 fragments - -Fragments - -create_fit 34 44 - -Types - -1 1 -2 2 -3 1 -4 5 -5 1 -6 2 -7 1 -8 2 -9 1 -10 2 -11 1 -12 2 -13 2 -14 6 -15 2 -16 2 -17 1 -18 2 -19 1 -20 5 -21 1 -22 2 -23 1 -24 2 -25 1 -26 2 -27 1 -28 2 -29 2 -30 6 -31 1 -32 2 -33 1 -34 5 -35 1 -36 2 -37 1 -38 2 -39 1 -40 2 -41 1 -42 2 -43 2 -44 6 -45 2 -46 2 - -Charges - -1 -0.129000 -2 0.123700 -3 0.026600 -4 -0.018200 -5 -0.129000 -6 0.123700 -7 -0.173400 -8 0.140300 -9 -0.113400 -10 0.128800 -11 -0.173400 -12 0.140300 -13 0.051600 -14 -0.069600 -15 0.035400 -16 0.035400 -17 -0.129000 -18 0.123700 -19 0.026600 -20 -0.018200 -21 -0.129000 -22 0.123700 -23 -0.173400 -24 0.140300 -25 -0.113400 -26 0.128800 -27 -0.173400 -28 0.140300 -29 0.051600 -30 -0.069600 -31 -0.129000 -32 0.123700 -33 0.026600 -34 -0.018200 -35 -0.129000 -36 0.123700 -37 -0.173400 -38 0.140300 -39 -0.113400 -40 0.128800 -41 -0.173400 -42 0.140300 -43 0.051600 -44 -0.069600 -45 0.035400 -46 0.035400 - -Coords - -1 24.130699 1.043900 -1.309300 -2 25.062700 1.582900 -1.309300 -3 22.900700 1.753900 -1.309300 -4 22.900700 3.253900 -1.309300 -5 21.670700 1.043900 -1.309300 -6 20.738701 1.582900 -1.309300 -7 21.670700 -0.376100 -1.309300 -8 20.738701 -0.915100 -1.309300 -9 22.900700 -1.086100 -1.309300 -10 22.900700 -2.163100 -1.309300 -11 24.130699 -0.376100 -1.309300 -12 25.062700 -0.915100 -1.309300 -13 23.766701 3.658900 -0.952300 -14 21.622700 3.802900 -1.871300 -15 21.672701 4.544900 -1.970300 -16 20.979700 2.979900 -2.165300 -17 13.465800 0.682500 -1.658900 -18 14.397800 1.221500 -1.658900 -19 12.235800 1.392500 -1.658900 -20 12.235800 2.892500 -1.658900 -21 11.005800 0.682500 -1.658900 -22 10.073800 1.221500 -1.658900 -23 11.005800 -0.737500 -1.658900 -24 10.073800 -1.276500 -1.658900 -25 12.235800 -1.447500 -1.658900 -26 12.235800 -2.524500 -1.658900 -27 13.465800 -0.737500 -1.658900 -28 14.397800 -1.276500 -1.658900 -29 13.101800 3.297500 -1.301900 -30 10.957800 3.441500 -2.220900 -31 18.663500 0.855500 -1.372100 -32 19.595501 1.394500 -1.372100 -33 17.433500 1.565500 -1.372100 -34 17.433500 3.065500 -1.372100 -35 16.203501 0.855500 -1.372100 -36 15.271500 1.394500 -1.372100 -37 16.203501 -0.564500 -1.372100 -38 15.271500 -1.103500 -1.372100 -39 17.433500 -1.274500 -1.372100 -40 17.433500 -2.351500 -1.372100 -41 18.663500 -0.564500 -1.372100 -42 19.595501 -1.103500 -1.372100 -43 18.299500 3.470500 -1.015100 -44 16.155500 3.614500 -1.934100 -45 16.205500 4.356500 -2.033100 -46 15.512500 2.791500 -2.228100 - -Bonds - -1 1 1 2 -2 2 1 3 -3 2 1 11 -4 11 3 4 -5 2 3 5 -6 12 13 4 -7 13 4 14 -8 1 5 6 -9 2 5 7 -10 1 7 8 -11 2 7 9 -12 1 9 10 -13 2 9 11 -14 1 11 12 -15 10 15 14 -16 10 16 14 -17 9 14 34 -18 1 17 18 -19 2 17 19 -20 2 17 27 -21 7 19 20 -22 2 19 21 -23 8 29 20 -24 9 30 20 -25 9 44 20 -26 1 21 22 -27 2 21 23 -28 1 23 24 -29 2 23 25 -30 1 25 26 -31 2 25 27 -32 1 27 28 -33 1 31 32 -34 2 31 33 -35 2 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4 41 31 33 35 +87 2 39 41 31 32 +88 5 32 31 41 42 +89 4 33 31 41 39 +90 2 33 31 41 42 +91 13 31 33 34 14 +92 12 31 33 34 43 +93 13 31 33 34 44 +94 13 35 33 34 14 +95 12 35 33 34 43 +96 13 35 33 34 44 +97 2 31 33 35 36 +98 4 31 33 35 37 +99 10 36 35 33 34 +100 11 37 35 33 34 +101 36 20 44 34 14 +102 33 45 44 34 14 +103 33 46 44 34 14 +104 34 20 44 34 33 +105 31 45 44 34 33 +106 31 46 44 34 33 +107 35 20 44 34 43 +108 32 45 44 34 43 +109 32 46 44 34 43 +110 2 33 35 37 38 +111 4 33 35 37 39 +112 5 36 35 37 38 +113 2 39 37 35 36 +114 2 35 37 39 40 +115 4 35 37 39 41 +116 5 38 37 39 40 +117 2 41 39 37 38 +118 4 37 39 41 31 +119 2 37 39 41 42 +120 2 31 41 39 40 +121 5 40 39 41 42 + +Impropers + +1 1 3 1 11 2 +2 8 1 3 5 4 +3 9 3 4 13 14 +4 1 3 5 7 6 +5 1 5 7 9 8 +6 1 7 9 11 10 +7 1 1 11 9 12 +8 1 19 17 27 18 +9 5 17 19 21 20 +10 1 19 21 23 22 +11 1 21 23 25 24 +12 1 23 25 27 26 +13 1 17 27 25 28 +14 1 33 31 41 32 +15 5 31 33 35 34 +16 1 33 35 37 36 +17 1 35 37 39 38 +18 1 37 39 41 40 +19 1 31 41 39 42 +20 1 15 14 16 4 +21 1 15 14 4 34 +22 1 16 14 4 34 +23 1 15 14 16 34 +24 1 19 20 29 30 +25 1 19 20 29 44 +26 1 19 20 30 44 +27 1 29 20 30 44 +28 1 33 34 43 14 +29 1 33 34 14 44 +30 1 43 34 14 44 +31 1 33 34 43 44 +32 1 45 44 34 20 +33 1 46 44 34 20 +34 1 45 44 46 20 +35 1 45 44 46 34 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene index 8950cec614..6e34fd2a67 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene @@ -1,48 +1,48 @@ -# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -variable T equal 530 - -read_data trimer.data & - extra/bond/per/atom 5 & - extra/angle/per/atom 15 & - extra/dihedral/per/atom 15 & - extra/improper/per/atom 25 & - extra/special/per/atom 25 - -molecule mol1 grow_styrene_pre.data_template -molecule mol2 grow_styrene_post.data_template - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map & - modify_create fit create_fit overlap 2.0 & - stabilize_steps 100 max_rxn 30 - -fix 1 statted_grp_REACT nvt temp $T $T 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 - -thermo_style custom step temp press density f_myrxns[1] - -thermo 100 - -run 8000 - -# write_data final.data nofix +# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data trimer.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +molecule mol1 grow_styrene_pre.data_template +molecule mol2 grow_styrene_post.data_template + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map & + modify_create fit create_fit overlap 2.0 & + stabilize_steps 100 max_rxn 30 + +fix 1 statted_grp_REACT nvt temp $T $T 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 + +thermo_style custom step temp press density f_myrxns[1] + +thermo 100 + +run 8000 + +# write_data final.data nofix diff --git a/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy index 3af058baf7..92d2e0daff 100644 --- a/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy +++ b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy @@ -1,6006 +1,6006 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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a/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy +++ b/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy @@ -1,15009 +1,15009 @@ -comment 1 -comment 2 -Converted by Ganga P Purja Pun using C++ code on Mon Nov 3 10:48:17 2014 -1 Fe -5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00 -26 5.584700000000000e+01 2.855300000000000e+00 BCC - 0.000000000000000e+00 - -2.338738741480766e-02 - -4.628214468925276e-02 - -6.912258036387915e-02 - -9.175603963501618e-02 - -1.141497214000000e-01 - -1.363388222824136e-01 - -1.583226111166723e-01 - -1.800965752913192e-01 - -2.016645989796093e-01 - -2.230289901000000e-01 - -2.441907391820846e-01 - -2.651515164004249e-01 - -2.859130554412839e-01 - -3.064769176965011e-01 - -3.268446844000000e-01 - -3.470179531091855e-01 - -3.669982968636285e-01 - -3.867872784635140e-01 - -4.063864535839295e-01 - -4.257973671999999e-01 - -4.450215551034667e-01 - -4.640605423684923e-01 - -4.829158454463851e-01 - 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-5.303766739728543e-09 + -2.863504097386866e-09 + -1.380623394721897e-09 + -5.650641971230870e-10 + -1.790372475752245e-10 + -3.511990521548007e-11 + -8.192061809269277e-13 + 0.000000000000000e+00 diff --git a/examples/SPIN/vmd/vmd_nano.vmd b/examples/SPIN/vmd/vmd_nano.vmd index f9e3454270..95b5217882 100644 --- a/examples/SPIN/vmd/vmd_nano.vmd +++ b/examples/SPIN/vmd/vmd_nano.vmd @@ -1,79 +1,79 @@ -proc vmd_draw_arrow {mol start end} { - set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] - graphics $mol cylinder $start $middle radius 0.05 - graphics $mol cone $middle $end radius 0.01 color 3 -} - -proc vmd_draw_vector {args} { - set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} - # defaults - set scale 2.0 - set res 50 - set radius 0.1 - set filled yes - - if {[llength $args] < 3} { - error "wrong # args: should be $usage" - } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" - } - - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } - } - } - - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] -# set sel [atomselect top "index 1200"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } - -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace - - - +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + diff --git a/examples/mscg/control.in b/examples/mscg/control.in index f0f9ef1429..20e5f4334a 100644 --- a/examples/mscg/control.in +++ b/examples/mscg/control.in @@ -1,12 +1,12 @@ -block_size 1 -start_frame 1 -n_frames 19 -nonbonded_cutoff 10.0 -basis_type 0 -primary_output_style 0 -output_solution_flag 1 -output_spline_coeffs_flag 1 -pair_nonbonded_bspline_basis_order 6 -pair_nonbonded_basis_set_resolution 0.7 -pair_nonbonded_output_binwidth 0.1 -matrix_type 0 +block_size 1 +start_frame 1 +n_frames 19 +nonbonded_cutoff 10.0 +basis_type 0 +primary_output_style 0 +output_solution_flag 1 +output_spline_coeffs_flag 1 +pair_nonbonded_bspline_basis_order 6 +pair_nonbonded_basis_set_resolution 0.7 +pair_nonbonded_output_binwidth 0.1 +matrix_type 0 diff --git a/examples/python/in.fix_python_invoke b/examples/python/in.fix_python_invoke index ac435762c5..7502c7ad89 100644 --- a/examples/python/in.fix_python_invoke +++ b/examples/python/in.fix_python_invoke @@ -1,21 +1,21 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no python end_of_step_callback here """ from __future__ import print_function @@ -32,19 +32,19 @@ def post_force_callback(lmp, v): print("### POST_FORCE ###", t) """ -fix 1 all nve +fix 1 all nve fix 2 all python/invoke 50 end_of_step end_of_step_callback fix 3 all python/invoke 50 post_force post_force_callback -#dump id all atom 50 dump.melt +#dump id all atom 50 dump.melt -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/python/in.fix_python_invoke_neighlist b/examples/python/in.fix_python_invoke_neighlist index f45a92c510..4820b23250 100644 --- a/examples/python/in.fix_python_invoke_neighlist +++ b/examples/python/in.fix_python_invoke_neighlist @@ -1,22 +1,22 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 2 0 2 0 2 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 2 0 2 0 2 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.1 bin +neighbor 0.1 bin -neigh_modify every 20 delay 0 check no +neigh_modify every 20 delay 0 check no python post_force_callback here """ from __future__ import print_function @@ -55,18 +55,18 @@ def post_force_callback(lmp, v): print(e) """ -fix 1 all nve +fix 1 all nve fix 3 all python/invoke 50 post_force post_force_callback -#dump id all atom 1 dump.melt +#dump id all atom 1 dump.melt -#dump 2 all image 1 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 1 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 1 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 1 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 1 -run 100 +thermo 1 +run 100 diff --git a/examples/python/in.fix_python_move_nve_melt b/examples/python/in.fix_python_move_nve_melt index 24828d7445..0bcba36f67 100644 --- a/examples/python/in.fix_python_move_nve_melt +++ b/examples/python/in.fix_python_move_nve_melt @@ -1,23 +1,23 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all python/move py_nve.NVE +fix 1 all python/move py_nve.NVE -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/python/in.fix_python_move_nve_melt_opt b/examples/python/in.fix_python_move_nve_melt_opt index 9564ffa02e..426b4f4a70 100644 --- a/examples/python/in.fix_python_move_nve_melt_opt +++ b/examples/python/in.fix_python_move_nve_melt_opt @@ -1,23 +1,23 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all python/move py_nve.NVE_Opt +fix 1 all python/move py_nve.NVE_Opt -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/python/in.pair_python_coulomb b/examples/python/in.pair_python_coulomb index 7eb8599ac2..a4bdf258cd 100644 --- a/examples/python/in.pair_python_coulomb +++ b/examples/python/in.pair_python_coulomb @@ -1,27 +1,27 @@ -units real -atom_style full +units real +atom_style full -read_data data.spce +read_data data.spce -pair_style hybrid/overlay coul/cut 12.0 python 12.0 +pair_style hybrid/overlay coul/cut 12.0 python 12.0 -pair_coeff * * coul/cut -pair_coeff * * python py_pot.LJCutSPCE OW NULL +pair_coeff * * coul/cut +pair_coeff * * python py_pot.LJCutSPCE OW NULL -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 neighbor 2.0 bin -fix 1 all shake 0.0001 20 0 b 1 a 1 -fix 2 all nvt temp 300.0 300.0 100.0 +fix 1 all shake 0.0001 20 0 b 1 a 1 +fix 2 all nvt temp 300.0 300.0 100.0 # create combined lj/coul table for all atom types # generate tabulated potential from python variant diff --git a/examples/python/in.pair_python_harmonic b/examples/python/in.pair_python_harmonic new file mode 100644 index 0000000000..9b7630551e --- /dev/null +++ b/examples/python/in.pair_python_harmonic @@ -0,0 +1,84 @@ +# 3d soft repulsive particles + +units real +atom_style atomic + +lattice fcc 5.0 origin 0.1 0.1 0.1 +region box block -5 5 -5 5 -5 5 +create_box 2 box +create_atoms 1 box +set type 1 type/ratio 2 0.5 424662346 +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 9.0 +pair_coeff * * py_pot.Harmonic A B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + +write_restart repulsive.restart + +clear + +read_restart repulsive.restart + +pair_style python 10.0 +pair_coeff * * py_pot.Harmonic A B + +shell rm -f python.dat +pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A +pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B +pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B + +fix 1 all nve + +thermo 50 +run 250 post no + +clear + +read_restart repulsive.restart + +pair_style harmonic/cut +pair_coeff 1 1 0.2 9.0 +pair_coeff 2 2 0.4 9.0 + +shell rm -f harmonic.dat +pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 +pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 +pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + +clear + +read_restart repulsive.restart + +pair_style table spline 1000 +pair_coeff 1 1 python.dat PYTH_A_A +pair_coeff 1 2 python.dat PYTH_A_B +pair_coeff 2 2 python.dat PYTH_B_B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + +# remove temporary files +shell rm repulsive.restart harmonic.dat python.dat diff --git a/examples/python/in.pair_python_hybrid b/examples/python/in.pair_python_hybrid index 5d5157ae6d..2b238fac04 100644 --- a/examples/python/in.pair_python_hybrid +++ b/examples/python/in.pair_python_hybrid @@ -1,29 +1,29 @@ # 3d Lennard-Jones hybrid -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 2 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 2 box +create_atoms 1 box +mass * 1.0 region half block -0.1 4.9 0 10 0 10 set region half type 2 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style hybrid lj/cut 2.5 python 2.5 -pair_coeff * * python py_pot.LJCutMelt lj NULL +pair_style hybrid lj/cut 2.5 python 2.5 +pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 write_data hybrid.data write_restart hybrid.restart @@ -32,32 +32,32 @@ clear read_restart hybrid.restart -pair_style hybrid lj/cut 2.5 python 2.5 -pair_coeff * * python py_pot.LJCutMelt lj NULL +pair_style hybrid lj/cut 2.5 python 2.5 +pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 clear -units lj -atom_style atomic +units lj +atom_style atomic read_data hybrid.data -pair_style hybrid lj/cut 2.5 python 2.5 -pair_coeff * * python py_pot.LJCutMelt lj NULL +pair_style hybrid lj/cut 2.5 python 2.5 +pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 shell rm hybrid.data hybrid.restart diff --git a/examples/python/in.pair_python_long b/examples/python/in.pair_python_long index a600e824df..df61ec3e33 100644 --- a/examples/python/in.pair_python_long +++ b/examples/python/in.pair_python_long @@ -1,25 +1,25 @@ -units real -atom_style full +units real +atom_style full -read_data data.spce +read_data data.spce -pair_style python 12.0 -pair_coeff * * py_pot.LJCutSPCE OW HW +pair_style python 12.0 +pair_coeff * * py_pot.LJCutSPCE OW HW -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 neighbor 2.0 bin -fix 1 all shake 0.0001 20 0 b 1 a 1 -fix 2 all nvt temp 300.0 300.0 100.0 +fix 1 all shake 0.0001 20 0 b 1 a 1 +fix 2 all nvt temp 300.0 300.0 100.0 # create only lj/cut table for the oxygen atoms from python shell rm -f spce.table @@ -27,7 +27,7 @@ pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW # switch to tabulated potential with long-range coulomb as overlay pair_style hybrid/overlay coul/long 12.0 table linear 2000 -kspace_style pppm 1.0e-6 +kspace_style pppm 1.0e-6 pair_coeff * * coul/long pair_coeff 1 1 table spce.table OW-OW diff --git a/examples/python/in.pair_python_melt b/examples/python/in.pair_python_melt index 3f775e6651..7223a1f24d 100644 --- a/examples/python/in.pair_python_melt +++ b/examples/python/in.pair_python_melt @@ -1,26 +1,26 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style python 2.5 -pair_coeff * * py_pot.LJCutMelt lj +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 write_data melt.data write_restart melt.restart @@ -29,30 +29,30 @@ clear read_restart melt.restart -pair_style python 2.5 -pair_coeff * * py_pot.LJCutMelt lj +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 clear -units lj -atom_style atomic +units lj +atom_style atomic read_data melt.data -pair_style python 2.5 -pair_coeff * * py_pot.LJCutMelt lj +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 shell rm melt.data melt.restart diff --git a/examples/python/in.pair_python_spce b/examples/python/in.pair_python_spce index 5bd9e1e23a..050fe8cdc6 100644 --- a/examples/python/in.pair_python_spce +++ b/examples/python/in.pair_python_spce @@ -1,28 +1,28 @@ -units real -atom_style full +units real +atom_style full -read_data data.spce +read_data data.spce -pair_style hybrid/overlay coul/long 12.0 python 12.0 -kspace_style pppm 1.0e-6 +pair_style hybrid/overlay coul/long 12.0 python 12.0 +kspace_style pppm 1.0e-6 -pair_coeff * * coul/long -pair_coeff * * python py_pot.LJCutSPCE OW NULL +pair_coeff * * coul/long +pair_coeff * * python py_pot.LJCutSPCE OW NULL -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 neighbor 2.0 bin -fix 1 all shake 0.0001 20 0 b 1 a 1 -fix 2 all nvt temp 300.0 300.0 100.0 +fix 1 all shake 0.0001 20 0 b 1 a 1 +fix 2 all nvt temp 300.0 300.0 100.0 thermo 10 run 100 diff --git a/examples/python/in.pair_python_table b/examples/python/in.pair_python_table index 761a6efd78..a834f18a59 100644 --- a/examples/python/in.pair_python_table +++ b/examples/python/in.pair_python_table @@ -1,18 +1,18 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass * 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass * 1.0 -velocity all create 3.0 87287 +velocity all create 3.0 87287 -pair_style python 2.5 -pair_coeff * * py_pot.LJCutMelt lj +pair_style python 2.5 +pair_coeff * * py_pot.LJCutMelt lj # generate tabulated potential from python variant pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ @@ -20,13 +20,13 @@ pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ pair_style table linear 2000 pair_coeff 1 1 lj_1_1.table LJ -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -thermo 50 -run 250 +thermo 50 +run 250 shell rm lj_1_1.table diff --git a/examples/python/in.python b/examples/python/in.python index 9372c684d6..4a2b4f66eb 100644 --- a/examples/python/in.python +++ b/examples/python/in.python @@ -1,25 +1,25 @@ # 3d Lennard-Jones melt with Python functions added -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve -run 10 +run 10 # 1st Python function # example of catching a syntax error diff --git a/examples/python/log.18Mar22.pair_python_harmonic.g++.1 b/examples/python/log.18Mar22.pair_python_harmonic.g++.1 new file mode 100644 index 0000000000..3055d157f2 --- /dev/null +++ b/examples/python/log.18Mar22.pair_python_harmonic.g++.1 @@ -0,0 +1,235 @@ +LAMMPS (17 Feb 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# 3d soft repulsive particles + +units real +atom_style atomic + +lattice fcc 5.0 origin 0.1 0.1 0.1 +Lattice spacing in x,y,z = 5 5 5 +region box block -5 5 -5 5 -5 5 +create_box 2 box +Created orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25) + create_atoms CPU = 0.001 seconds +set type 1 type/ratio 2 0.5 424662346 +Setting atom values ... + 2000 settings made for type/ratio +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 9.0 +pair_coeff * * py_pot.Harmonic A B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 423789.56 0 423825.32 249259.3 + 50 75.889551 422919.46 0 423824.08 248893.24 + 100 105.20972 422570.47 0 423824.6 250756.6 + 150 132.08764 422249.71 0 423824.23 251894.29 + 200 118.14116 422416.43 0 423824.7 252088.96 + 250 128.40086 422293.71 0 423824.28 252057.16 +Loop time of 17.4414 on 1 procs for 250 steps with 4000 atoms + + +write_restart repulsive.restart +System init for write_restart ... + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.001 seconds + +pair_style python 10.0 +pair_coeff * * py_pot.Harmonic A B + +shell rm -f python.dat +pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A +Creating table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.977 | 4.977 | 4.977 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 23.4715 on 1 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style harmonic/cut +pair_coeff 1 1 0.2 9.0 +pair_coeff 2 2 0.4 9.0 + +shell rm -f harmonic.dat +pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 +Creating table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair harmonic/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 0.843376 on 1 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style table spline 1000 +pair_coeff 1 1 python.dat PYTH_A_A +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 1 2 python.dat PYTH_A_B +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 2 2 python.dat PYTH_B_B +Reading pair table potential file python.dat with DATE: 2022-03-18 + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.552 | 4.552 | 4.552 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.14 + 300 119.72876 422397.4 0 423824.6 251985.1 + 350 124.88381 422335.77 0 423824.42 252051.26 + 400 121.76148 422373.11 0 423824.53 252006.37 + 450 125.29842 422330.9 0 423824.49 251997.21 + 500 126.87418 422312.08 0 423824.46 252053.48 +Loop time of 1.57415 on 1 procs for 250 steps with 4000 atoms + + +# remove temporary files +shell rm repulsive.restart harmonic.dat python.dat +Total wall time: 0:00:43 diff --git a/examples/python/log.18Mar22.pair_python_harmonic.g++.4 b/examples/python/log.18Mar22.pair_python_harmonic.g++.4 new file mode 100644 index 0000000000..f13c799ed1 --- /dev/null +++ b/examples/python/log.18Mar22.pair_python_harmonic.g++.4 @@ -0,0 +1,235 @@ +LAMMPS (17 Feb 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# 3d soft repulsive particles + +units real +atom_style atomic + +lattice fcc 5.0 origin 0.1 0.1 0.1 +Lattice spacing in x,y,z = 5 5 5 +region box block -5 5 -5 5 -5 5 +create_box 2 box +Created orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25) + create_atoms CPU = 0.000 seconds +set type 1 type/ratio 2 0.5 424662346 +Setting atom values ... + 2000 settings made for type/ratio +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 9.0 +pair_coeff * * py_pot.Harmonic A B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.225 | 3.225 | 3.225 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 423843.22 0 423878.98 249277.9 + 50 79.665061 422928.03 0 423877.66 248995.64 + 100 108.5878 422583.81 0 423878.21 250822.76 + 150 130.90607 422317.45 0 423877.89 251949.08 + 200 120.05458 422447.24 0 423878.33 252105.09 + 250 135.76605 422259.47 0 423877.84 252077.41 +Loop time of 4.70112 on 4 procs for 250 steps with 4000 atoms + + +write_restart repulsive.restart +System init for write_restart ... + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.001 seconds + +pair_style python 10.0 +pair_coeff * * py_pot.Harmonic A B + +shell rm -f python.dat +pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A +Creating table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.667 | 3.667 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 135.76605 422259.47 0 423877.84 252077.41 + 300 119.63404 422452.21 0 423878.28 251958.74 + 350 129.35013 422336.12 0 423878 252069.99 + 400 123.04377 422411.48 0 423878.19 252024.23 + 450 126.01375 422375.98 0 423878.1 252019.19 + 500 126.91094 422365.34 0 423878.15 252012.59 +Loop time of 6.20423 on 4 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.001 seconds + +pair_style harmonic/cut +pair_coeff 1 1 0.2 9.0 +pair_coeff 2 2 0.4 9.0 + +shell rm -f harmonic.dat +pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 +Creating table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair harmonic/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.227 | 3.227 | 3.229 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 135.76605 422259.47 0 423877.84 252077.41 + 300 119.63404 422452.21 0 423878.28 251958.74 + 350 129.35013 422336.12 0 423878 252069.99 + 400 123.04377 422411.48 0 423878.19 252024.23 + 450 126.01375 422375.98 0 423878.1 252019.19 + 500 126.91094 422365.34 0 423878.15 252012.59 +Loop time of 0.257048 on 4 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style table spline 1000 +pair_coeff 1 1 python.dat PYTH_A_A +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 1 2 python.dat PYTH_A_B +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 2 2 python.dat PYTH_B_B +Reading pair table potential file python.dat with DATE: 2022-03-18 + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.257 | 3.257 | 3.257 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 135.76605 422259.47 0 423877.84 252077.38 + 300 119.63401 422452.21 0 423878.28 251958.73 + 350 129.35009 422336.11 0 423878 252069.98 + 400 123.04383 422411.48 0 423878.19 252024.21 + 450 126.01378 422375.98 0 423878.1 252019.16 + 500 126.91078 422365.34 0 423878.15 252012.57 +Loop time of 0.497624 on 4 procs for 250 steps with 4000 atoms + + +# remove temporary files +shell rm repulsive.restart harmonic.dat python.dat +Total wall time: 0:00:11 diff --git a/examples/python/log.18Mar22.pair_python_harmonic.opencl.1 b/examples/python/log.18Mar22.pair_python_harmonic.opencl.1 new file mode 100644 index 0000000000..42df69b3a3 --- /dev/null +++ b/examples/python/log.18Mar22.pair_python_harmonic.opencl.1 @@ -0,0 +1,288 @@ +LAMMPS (17 Feb 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +package gpu 0 +# 3d soft repulsive particles + +units real +atom_style atomic + +lattice fcc 5.0 origin 0.1 0.1 0.1 +Lattice spacing in x,y,z = 5 5 5 +region box block -5 5 -5 5 -5 5 +create_box 2 box +Created orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25) + create_atoms CPU = 0.000 seconds +set type 1 type/ratio 2 0.5 424662346 +Setting atom values ... + 2000 settings made for type/ratio +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 9.0 +pair_coeff * * py_pot.Harmonic A B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GPU package (short-range, long-range and three-body potentials): + +@Article{Brown11, + author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces}, + journal = {Comp.~Phys.~Comm.}, + year = 2011, + volume = 182, + pages = {898--911} +} + +@Article{Brown12, + author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh}, + journal = {Comp.~Phys.~Comm.}, + year = 2012, + volume = 183, + pages = {449--459} +} + +@Article{Brown13, + author = {W. M. Brown, Y. Masako}, + title = {Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials}, + journal = {Comp.~Phys.~Comm.}, + year = 2013, + volume = 184, + pages = {2785--2793} +} + +@Article{Trung15, + author = {T. D. Nguyen, S. J. Plimpton}, + title = {Accelerating dissipative particle dynamics simulations for soft matter systems}, + journal = {Comput.~Mater.~Sci.}, + year = 2015, + volume = 100, + pages = {173--180} +} + +@Article{Trung17, + author = {T. D. Nguyen}, + title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations}, + journal = {Comp.~Phys.~Comm.}, + year = 2017, + volume = 212, + pages = {113--122} +} + +@Article{Nikolskiy19, + author = {V. Nikolskiy, V. Stegailov}, + title = {GPU acceleration of four-site water models in LAMMPS}, + journal = {Proceeding of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic}, + year = 2019 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.612 | 4.612 | 4.612 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 423789.56 0 423825.32 249259.3 + 50 75.889551 422919.46 0 423824.08 248893.24 + 100 105.20972 422570.47 0 423824.6 250756.6 + 150 132.08764 422249.71 0 423824.23 251894.29 + 200 118.14116 422416.43 0 423824.7 252088.96 + 250 128.40086 422293.71 0 423824.28 252057.16 +Loop time of 21.1837 on 1 procs for 250 steps with 4000 atoms + + +write_restart repulsive.restart +System init for write_restart ... + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +package gpu 0 + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style python 10.0 +pair_coeff * * py_pot.Harmonic A B + +shell rm -f python.dat +pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A +Creating table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.451 | 5.451 | 5.451 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 28.5184 on 1 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +package gpu 0 + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style harmonic/cut +pair_coeff 1 1 0.2 9.0 +pair_coeff 2 2 0.4 9.0 + +shell rm -f harmonic.dat +pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 +Creating table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair harmonic/cut, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 1.1146 on 1 procs for 250 steps with 4000 atoms + + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +package gpu 0 + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style table spline 1000 +pair_coeff 1 1 python.dat PYTH_A_A +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 1 2 python.dat PYTH_A_B +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 2 2 python.dat PYTH_B_B +Reading pair table potential file python.dat with DATE: 2022-03-18 + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.14 + 300 119.72876 422397.4 0 423824.6 251985.09 + 350 124.88381 422335.77 0 423824.42 252051.26 + 400 121.76148 422373.11 0 423824.53 252006.37 + 450 125.29841 422330.9 0 423824.49 251997.2 + 500 126.87418 422312.08 0 423824.45 252053.48 +Loop time of 0.389958 on 1 procs for 250 steps with 4000 atoms + + +# remove temporary files +shell rm repulsive.restart harmonic.dat python.dat +Total wall time: 0:00:54 diff --git a/examples/python/log.18Mar22.pair_python_harmonic.openmp.1 b/examples/python/log.18Mar22.pair_python_harmonic.openmp.1 new file mode 100644 index 0000000000..dcadfcb004 --- /dev/null +++ b/examples/python/log.18Mar22.pair_python_harmonic.openmp.1 @@ -0,0 +1,268 @@ +LAMMPS (17 Feb 2022) + using 4 OpenMP thread(s) per MPI task +package omp 0 +using multi-threaded neighbor list subroutines +# 3d soft repulsive particles + +units real +atom_style atomic + +lattice fcc 5.0 origin 0.1 0.1 0.1 +Lattice spacing in x,y,z = 5 5 5 +region box block -5 5 -5 5 -5 5 +create_box 2 box +Created orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + using lattice units in orthogonal box = (-25 -25 -25) to (25 25 25) + create_atoms CPU = 0.001 seconds +set type 1 type/ratio 2 0.5 424662346 +Setting atom values ... + 2000 settings made for type/ratio +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style python 9.0 +pair_coeff * * py_pot.Harmonic A B + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +No /omp style for force computation currently active +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on, omp + pair build: half/bin/atomonly/newton/omp + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 423789.56 0 423825.32 249259.3 + 50 75.889551 422919.46 0 423824.08 248893.24 + 100 105.20972 422570.47 0 423824.6 250756.6 + 150 132.08764 422249.71 0 423824.23 251894.29 + 200 118.14116 422416.43 0 423824.7 252088.96 + 250 128.40086 422293.71 0 423824.28 252057.16 +Loop time of 18.9294 on 4 procs for 250 steps with 4000 atoms + + +write_restart repulsive.restart +System init for write_restart ... + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +No /omp style for force computation currently active + +clear + using 4 OpenMP thread(s) per MPI task +package omp 0 +using multi-threaded neighbor list subroutines + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.001 seconds + +pair_style python 10.0 +pair_coeff * * py_pot.Harmonic A B + +shell rm -f python.dat +pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A +Creating table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B +Appending to table file python.dat with DATE: 2022-03-18 + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +No /omp style for force computation currently active +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair python, perpetual + attributes: half, newton on, omp + pair build: half/bin/atomonly/newton/omp + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.626 | 7.626 | 7.626 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 24.3294 on 4 procs for 250 steps with 4000 atoms + + +clear + using 4 OpenMP thread(s) per MPI task +package omp 0 +using multi-threaded neighbor list subroutines + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style harmonic/cut +pair_coeff 1 1 0.2 9.0 +pair_coeff 2 2 0.4 9.0 + +shell rm -f harmonic.dat +pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1 +Creating table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair harmonic/cut/omp, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2 +Appending to table file harmonic.dat with DATE: 2022-03-18 + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Last active /omp style is pair_style harmonic/cut/omp +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair harmonic/cut/omp, perpetual + attributes: half, newton on, omp + pair build: half/bin/atomonly/newton/omp + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.023 | 6.023 | 6.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.16 + 300 119.72871 422397.4 0 423824.6 251985.11 + 350 124.88375 422335.77 0 423824.42 252051.28 + 400 121.76143 422373.11 0 423824.53 252006.39 + 450 125.29847 422330.9 0 423824.49 251997.23 + 500 126.87408 422312.08 0 423824.45 252053.51 +Loop time of 0.219199 on 4 procs for 250 steps with 4000 atoms + + +clear + using 4 OpenMP thread(s) per MPI task +package omp 0 +using multi-threaded neighbor list subroutines + +read_restart repulsive.restart +Reading restart file ... + restart file = 17 Feb 2022, LAMMPS = 17 Feb 2022 + restoring atom style atomic from restart + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + pair style python stores no restart info + 4000 atoms + read_restart CPU = 0.000 seconds + +pair_style table spline 1000 +pair_coeff 1 1 python.dat PYTH_A_A +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 1 2 python.dat PYTH_A_B +Reading pair table potential file python.dat with DATE: 2022-03-18 +pair_coeff 2 2 python.dat PYTH_B_B +Reading pair table potential file python.dat with DATE: 2022-03-18 + +neighbor 1.0 bin +neigh_modify every 2 delay 4 check yes + +fix 1 all nve + +thermo 50 +run 250 post no + generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Last active /omp style is pair_style table/omp +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11 + ghost atom cutoff = 11 + binsize = 5.5, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair table/omp, perpetual + attributes: half, newton on, omp + pair build: half/bin/atomonly/newton/omp + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.056 | 6.056 | 6.056 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 128.40086 422293.71 0 423824.28 252057.14 + 300 119.72876 422397.4 0 423824.6 251985.1 + 350 124.88381 422335.77 0 423824.42 252051.26 + 400 121.76148 422373.11 0 423824.53 252006.37 + 450 125.29842 422330.9 0 423824.49 251997.21 + 500 126.87418 422312.08 0 423824.46 252053.48 +Loop time of 0.374806 on 4 procs for 250 steps with 4000 atoms + + +# remove temporary files +shell rm repulsive.restart harmonic.dat python.dat +Total wall time: 0:00:44 diff --git a/examples/python/py_pot.py b/examples/python/py_pot.py index 5699bd082c..1d3fafd019 100644 --- a/examples/python/py_pot.py +++ b/examples/python/py_pot.py @@ -1,4 +1,5 @@ from __future__ import print_function +import math class LAMMPSPairPotential(object): def __init__(self): @@ -10,6 +11,34 @@ class LAMMPSPairPotential(object): if (units != self.units): raise Exception("Conflicting units: %s vs. %s" % (self.units,units)) +class Harmonic(LAMMPSPairPotential): + def __init__(self): + super(Harmonic,self).__init__() + self.units = 'real' + # set coeffs: K, r0 + self.coeff = {'A' : {'A' : (0.2,9.0), + 'B' : (math.sqrt(0.2*0.4),9.0)}, + 'B' : {'A' : (math.sqrt(0.2*0.4),9.0), + 'B' : (0.4,9.0)}} + + def compute_force(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r <= coeff[1]): + return 2.0*delta*coeff[0]/r + else: + return 0.0 + + def compute_energy(self,rsq,itype,jtype): + coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]] + r = math.sqrt(rsq) + delta = coeff[1]-r + if (r <= coeff[1]): + return delta*delta*coeff[0] + else: + return 0.0 + class LJCutMelt(LAMMPSPairPotential): def __init__(self): super(LJCutMelt,self).__init__() diff --git a/examples/relres/Data.22DMH.in.real b/examples/relres/Data.22DMH.in.real index a53f4a84a5..c746a0a853 100644 --- a/examples/relres/Data.22DMH.in.real +++ b/examples/relres/Data.22DMH.in.real @@ -1,37051 +1,37051 @@ -LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000 - -8000 atoms -6 atom types -7000 bonds -1 bond types -9000 angles -1 angle types -5000 dihedrals -2 dihedral types - -3.7421629011908360e+00 6.8257837098808229e+01 xlo xhi -3.7421629011908360e+00 6.8257837098808229e+01 ylo yhi -3.7421629011908360e+00 6.8257837098808229e+01 zlo zhi - -Masses - -1 12.011 -2 14.027 -3 14.027 -4 14.027 -5 15.035 -6 15.035 - -Bond Coeffs # harmonic - -1 260.0 1.526 - -Angle Coeffs # harmonic - -1 63.0 112.4 - -Dihedral Coeffs # fourier - -1 1 0.666667 3 0 -2 1 2.0 3 0 - -Atoms # molecular 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2 7337 7338 7344 7342 +4991 1 2235 2233 2234 2240 +4992 1 2236 2233 2234 2240 +4993 1 2237 2233 2234 2240 +4994 2 2233 2234 2240 2238 +4995 2 2234 2240 2238 2239 +4996 2 7945 7946 7952 7950 +4997 1 7947 7945 7946 7952 +4998 1 7948 7945 7946 7952 +4999 1 7949 7945 7946 7952 +5000 2 7946 7952 7950 7951 diff --git a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp index 5c079620a5..182a961738 100644 --- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp @@ -206,7 +206,7 @@ void ComputeStressCartesian::init_list(int /* id */, NeighList *ptr) void ComputeStressCartesian::compute_array() { int i, j, ii, jj, inum, jnum, itype, jtype; - int bin, bin1, bin2, bin3; + int bin, bin1, bin2; tagint itag, jtag; double xtmp, ytmp, ztmp, delx, dely, delz; double rsq, fpair, factor_coul, factor_lj; @@ -266,7 +266,6 @@ void ComputeStressCartesian::compute_array() Pair *pair = force->pair; double **cutsq = force->pair->cutsq; - double risq, rjsq; double xi1, xi2, xj1, xj2; for (ii = 0; ii < inum; ii++) { @@ -362,7 +361,7 @@ void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double double dely, double delz) { int bin_s, bin_e, bin_step, bin, bin_limit; - double xa, xb, l_sum; + double xa, xb; if (xi < domain->boxlo[dir1]) xi += (domain->boxhi[dir1] - domain->boxlo[dir1]); @@ -456,8 +455,8 @@ void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double } } -void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj, - double yj, double delx, double dely, double delz) +void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double /*xj*/, + double /*yj*/, double delx, double dely, double delz) { int bin1, bin2, next_bin1, next_bin2; double la = 0.0, lb = 0.0, l_sum = 0.0; diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp index 824e251d53..2210bc61a7 100644 --- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp +++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp @@ -189,7 +189,6 @@ void ComputeStressSpherical::compute_array() double r, vr, vt, vp, theta; double **x = atom->x; double **v = atom->v; - double *mass = atom->mass; tagint *tag = atom->tag; int *type = atom->type; int *mask = atom->mask; @@ -247,10 +246,6 @@ void ComputeStressSpherical::compute_array() Pair *pair = force->pair; double **cutsq = force->pair->cutsq; - double risq, rjsq; - double dir1i, dir2i, dir3i, dir1j, dir2j, dir3j; - double xi, yi, zi, xj, yj, zj; - double qi[3], l1, l2, l3, l4, R1, R2, Fa, Fb, l_sum; double rij, f, ririj, sqr, la, lb, sql0, lambda0; double rsqxy, ririjxy, sqrixy, sqlxy0, A, B, C; diff --git a/src/EXTRA-PAIR/pair_harmonic_cut.cpp b/src/EXTRA-PAIR/pair_harmonic_cut.cpp index 7bef9bd443..0cd9261aee 100644 --- a/src/EXTRA-PAIR/pair_harmonic_cut.cpp +++ b/src/EXTRA-PAIR/pair_harmonic_cut.cpp @@ -99,8 +99,8 @@ void PairHarmonicCut::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { const double r = sqrt(rsq); const double delta = cut[itype][jtype] - r; - const double philj = factor_lj * delta * k[itype][jtype]; - const double fpair = delta * philj / r; + const double prefactor = factor_lj * delta * k[itype][jtype]; + const double fpair = 2.0 * prefactor / r; fxtmp += delx * fpair; fytmp += dely * fpair; @@ -111,7 +111,10 @@ void PairHarmonicCut::compute(int eflag, int vflag) f[j][2] -= delz * fpair; } - if (evflag) ev_tally(i, j, nlocal, newton_pair, philj, 0.0, fpair, delx, dely, delz); + if (evflag) { + const double philj = prefactor * delta; + ev_tally(i, j, nlocal, newton_pair, philj, 0.0, fpair, delx, dely, delz); + } } } f[i][0] += fxtmp; @@ -186,10 +189,10 @@ double PairHarmonicCut::init_one(int i, int j) { if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); - cut[j][i] = cut[i][j]; k[i][j] = mix_energy(k[i][i], k[j][j], cut[i][i], cut[j][j]); - k[j][i] = k[i][j]; } + k[j][i] = k[i][j]; + cut[j][i] = cut[i][j]; return cut[i][j]; } @@ -296,8 +299,8 @@ double PairHarmonicCut::single(int /*i*/, int /*j*/, int itype, int jtype, doubl } const double r = sqrt(rsq); const double delta = cut[itype][jtype] - r; - const double philj = factor_lj * delta * k[itype][jtype]; - fforce = delta * philj / r; + const double philj = factor_lj * delta * delta * k[itype][jtype]; + fforce = 2.0 * philj / (r * delta); return philj; } diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp index 21ac15a7ab..71e689b84e 100644 --- a/src/LATBOLTZ/fix_lb_fluid.cpp +++ b/src/LATBOLTZ/fix_lb_fluid.cpp @@ -233,55 +233,62 @@ FixLbFluid::FixLbFluid(LAMMPS *lmp, int narg, char **arg) : else itype = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); double scalefactor = utils::numeric(FLERR, arg[iarg + 2], false, lmp); - if (itype < 0 || itype > ntypes) - error->all(FLERR, "Illegal fix lb/fluid command: scaleGamma"); + if ((itype < 0) || (itype > ntypes)) + error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); if (itype) Gamma[itype] = scalefactor; else for (int it = 1; it <= atom->ntypes; it++) Gamma[it] = scalefactor; iarg += 3; } else if (strcmp(arg[iarg], "dx") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); dx_lb = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; setdx = 0; } else if (strcmp(arg[iarg], "dm") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); dm_lb = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "a0") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); a_0_real = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; seta0 = 0; } else if (strcmp(arg[iarg], "noise") == 0) { + if ((iarg + 3) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); noisestress = 1; T = utils::numeric(FLERR, arg[iarg + 1], false, lmp); - seed = atoi(arg[iarg + 2]); + seed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); iarg += 3; } else if (strcmp(arg[iarg], "stencil") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); n_stencil = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "read_restart") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); readrestart = 1; - int nlength = strlen(arg[iarg + 1]) + 16; - char *filename = new char[nlength]; - strcpy(filename, arg[iarg + 1]); + char *filename = utils::strdup(arg[iarg + 1]); MPI_File_open(world, filename, MPI_MODE_RDONLY, MPI_INFO_NULL, &pFileRead); delete[] filename; iarg += 2; } else if (strcmp(arg[iarg], "write_restart") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); printrestart = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "zwall_velocity") == 0) { + if ((iarg + 3) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); if (domain->periodicity[2] != 0) - error->all(FLERR, "fix lb/fluid error: setting \ -a z wall velocity without implementing fixed BCs in z"); + error->all(FLERR, "setting a z wall velocity without implementing fixed BCs in z"); vwbt = utils::numeric(FLERR, arg[iarg + 1], false, lmp); vwtp = utils::numeric(FLERR, arg[iarg + 2], false, lmp); iarg += 3; } else if (strcmp(arg[iarg], "pressurebcx") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); pressure = 1; rhofactor = utils::numeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "bodyforce") == 0) { + if ((iarg + 4) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); bodyforcex = utils::numeric(FLERR, arg[iarg + 1], false, lmp); bodyforcey = utils::numeric(FLERR, arg[iarg + 2], false, lmp); bodyforcez = utils::numeric(FLERR, arg[iarg + 3], false, lmp); @@ -290,6 +297,7 @@ a z wall velocity without implementing fixed BCs in z"); numvel = 19; iarg += 1; } else if (strcmp(arg[iarg], "dumpxdmf") == 0) { + if ((iarg + 4) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); dump_interval = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); dump_file_name_xdmf = std::string(arg[iarg + 2]) + std::string(".xdmf"); dump_file_name_raw = std::string(arg[iarg + 2]) + std::string(".raw"); @@ -299,9 +307,11 @@ a z wall velocity without implementing fixed BCs in z"); lin_init = 1; iarg += 1; } else if (strcmp(arg[iarg], "dof") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); setdof = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "npits") == 0) { + if ((iarg + 6) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); npits = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); h_p = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); l_p = utils::inumeric(FLERR, arg[iarg + 3], false, lmp); @@ -312,10 +322,11 @@ a z wall velocity without implementing fixed BCs in z"); sw = 1; iarg += 1; } else if (strcmp(arg[iarg], "wp") == 0) { + if ((iarg + 2) > narg) error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); w_p = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else - error->all(FLERR, "Illegal fix lb/fluid command"); + error->all(FLERR, "Illegal fix lb/fluid command: {}", arg[iarg]); } //------------------------------------------------------------------------- @@ -2339,59 +2350,59 @@ void FixLbFluid::SetupBuffers(void) //========================================================================== // Output fluid density and velocity to file in XDMF format //========================================================================== -void FixLbFluid::dump(const int step) +void FixLbFluid::dump(const bigint step) { - static int frameindex = 0; + static bigint frameindex = 0; if (dump_interval && step % dump_interval == 0) { // Write XDMF grid entry for time step if (me == 0) { - long int block = (long int) fluid_global_n0[0] * fluid_global_n0[1] * fluid_global_n0[2] * - sizeof(MPI_DOUBLE); - long int offset = frameindex * block * (1 + 3); + bigint block = + (bigint) fluid_global_n0[0] * fluid_global_n0[1] * fluid_global_n0[2] * sizeof(double); + bigint offset = frameindex * block * (1 + 3); double time = dump_time_index ? update->ntimestep * dt_lb : frameindex; - fprintf(dump_file_handle_xdmf, - " \n" - " \n\n"); + fmt::print(dump_file_handle_xdmf, + " \n" + " \n\n"); frameindex++; } @@ -3658,7 +3669,8 @@ void FixLbFluid::initializeGeometry() // initializeGeometry defines the local lattice // structure through the sublattice array // -------------------------------------------- - int geodump = 0; +#define GEODUMP 0 + int i, j, k; int boxlims[3][2]; // absolute subvolume coordinates @@ -3705,61 +3717,61 @@ void FixLbFluid::initializeGeometry() } } - // Output local geometry to data files labeled with processor number - // Type dump - if (geodump) { - auto datfile = fmt::format("subgeom_{}_end_type.dmp", me); - FILE *outfile = fopen(datfile.c_str(), "w"); - if (!outfile) - error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror()); + // Output local geometry to data files labeled with processor number + // Type dump +#if GEODUMP + auto datfile = fmt::format("subgeom_{}_end_type.dmp", me); + FILE *outfile = fopen(datfile.c_str(), "w"); + if (!outfile) + error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror()); - fmt::print(outfile, "\n me: {} px: {} py: {} pz: {}\n", me, comm->myloc[0], comm->myloc[1], - comm->myloc[2]); + fmt::print(outfile, "\n me: {} px: {} py: {} pz: {}\n", me, comm->myloc[0], comm->myloc[1], + comm->myloc[2]); - for (i = 0; i < subNbx; i++) { - fmt::print(outfile, "i={}\n", i); - for (k = subNbz - 1; k > -1; k--) { - if (k == subNbz - 2 || k == 0) { - for (j = 0; j < subNby + 2; j++) fputs("---", outfile); - fputs("\n", outfile); - } - for (j = 0; j < subNby; j++) { - fmt::print(outfile, " {} ", sublattice[i][j][k].type); - if (j == 0 || j == subNby - 2) fputs(" | ", outfile); - if (j == subNby - 1) fputs("\n", outfile); - } + for (i = 0; i < subNbx; i++) { + fmt::print(outfile, "i={}\n", i); + for (k = subNbz - 1; k > -1; k--) { + if (k == subNbz - 2 || k == 0) { + for (j = 0; j < subNby + 2; j++) fputs("---", outfile); + fputs("\n", outfile); } - fputs(" \n \n", outfile); - } - fputs("\n", outfile); - fclose(outfile); - - // Orientation dump - datfile = fmt::format("subgeom_{}_end_ori.dmp", me); - outfile = fopen(datfile.c_str(), "w"); - - if (!outfile) - error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror()); - - fmt::print("\nme: {}\n", me); - for (i = 0; i < subNbx; i++) { - fmt::print("i={}\n", i); - for (k = subNbz - 1; k > -1; k--) { - if (k == subNbz - 2 || k == 0) { - for (j = 0; j < subNby + 2; j++) fputs("---", outfile); - fputs("\bn", outfile); - } - for (j = 0; j < subNby; j++) { - fmt::print(outfile, " {} ", sublattice[i][j][k].orientation); - if (j == 0 || j == subNby - 2) fputs(" | ", outfile); - if (j == subNby - 1) fputs("\n", outfile); - } + for (j = 0; j < subNby; j++) { + fmt::print(outfile, " {} ", sublattice[i][j][k].type); + if (j == 0 || j == subNby - 2) fputs(" | ", outfile); + if (j == subNby - 1) fputs("\n", outfile); } - fputs(" \n \n", outfile); } - fputs("\n", outfile); - fclose(outfile); + fputs(" \n \n", outfile); } + fputs("\n", outfile); + fclose(outfile); + + // Orientation dump + datfile = fmt::format("subgeom_{}_end_ori.dmp", me); + outfile = fopen(datfile.c_str(), "w"); + + if (!outfile) + error->one(FLERR, " file {} could not be opened: {}", datfile, utils::getsyserror()); + + fmt::print("\nme: {}\n", me); + for (i = 0; i < subNbx; i++) { + fmt::print("i={}\n", i); + for (k = subNbz - 1; k > -1; k--) { + if (k == subNbz - 2 || k == 0) { + for (j = 0; j < subNby + 2; j++) fputs("---", outfile); + fputs("\bn", outfile); + } + for (j = 0; j < subNby; j++) { + fmt::print(outfile, " {} ", sublattice[i][j][k].orientation); + if (j == 0 || j == subNby - 2) fputs(" | ", outfile); + if (j == subNby - 1) fputs("\n", outfile); + } + } + fputs(" \n \n", outfile); + } + fputs("\n", outfile); + fclose(outfile); +#endif } void FixLbFluid::addslit(int &x0, const int HS, const int HP, const int LE, const int SW) diff --git a/src/LATBOLTZ/fix_lb_fluid.h b/src/LATBOLTZ/fix_lb_fluid.h index 531c6fff8b..343f62d3a6 100644 --- a/src/LATBOLTZ/fix_lb_fluid.h +++ b/src/LATBOLTZ/fix_lb_fluid.h @@ -51,7 +51,7 @@ class FixLbFluid : public Fix { double compute_scalar() override; double compute_vector(int) override; - void dump(int); + void dump(const bigint); private: double viscosity, densityinit_real, a_0_real, T; diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 4d6e30c191..e7625f625c 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -524,7 +524,6 @@ double PairMesoCNT::init_one(int /* i */, int /* j */) void PairMesoCNT::bond_neigh() { int nlocal = atom->nlocal; - int nghost = atom->nghost; int **bondlist = neighbor->bondlist; int nbondlist = neighbor->nbondlist; diff --git a/src/ML-IAP/mliap_model_nn.cpp b/src/ML-IAP/mliap_model_nn.cpp index a68b29eefa..c64fae2a1f 100644 --- a/src/ML-IAP/mliap_model_nn.cpp +++ b/src/ML-IAP/mliap_model_nn.cpp @@ -75,11 +75,8 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) utils::getsyserror()); } - char line[MAXLINE], *ptr, *tstr; - int eof = 0; - - int n; - int nwords = 0; + char line[MAXLINE], *ptr; + int n, eof = 0, nwords = 0; while (nwords == 0) { if (comm->me == 0) { ptr = fgets(line, MAXLINE, fpcoeff); diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index 56e3d6005d..e4141ae4b8 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -197,7 +197,6 @@ void PairPACE::compute(int eflag, int vflag) for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; - const int jtype = type[j]; j &= NEIGHMASK; delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index b33ad8a491..9d32f4ab9c 100644 --- a/src/ML-SNAP/sna.cpp +++ b/src/ML-SNAP/sna.cpp @@ -17,12 +17,14 @@ ------------------------------------------------------------------------- */ #include "sna.h" -#include + +#include "comm.h" +#include "error.h" #include "math_const.h" #include "math_special.h" #include "memory.h" -#include "error.h" -#include "comm.h" + +#include using namespace std; using namespace LAMMPS_NS; diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index eeda825cfa..5690c1738b 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,25 +17,26 @@ #include "angle_charmm.h" -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; -#define SMALL 0.001 +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -AngleCharmm::AngleCharmm(LAMMPS *lmp) : Angle(lmp) {} +AngleCharmm::AngleCharmm(LAMMPS *_lmp) : Angle(_lmp) {} /* ---------------------------------------------------------------------- */ @@ -55,15 +55,15 @@ AngleCharmm::~AngleCharmm() void AngleCharmm::compute(int eflag, int vflag) { - int i1,i2,i3,n,type; - double delx1,dely1,delz1,delx2,dely2,delz2; - double eangle,f1[3],f3[3]; - double dtheta,tk; - double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; - double delxUB,delyUB,delzUB,rsqUB,rUB,dr,rk,forceUB; + int i1, i2, i3, n, type; + double delx1, dely1, delz1, delx2, dely2, delz2; + double eangle, f1[3], f3[3]; + double dtheta, tk; + double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22; + double delxUB, delyUB, delzUB, rsqUB, rUB, dr, rk, forceUB; eangle = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -84,7 +84,7 @@ void AngleCharmm::compute(int eflag, int vflag) dely1 = x[i1][1] - x[i2][1]; delz1 = x[i1][2] - x[i2][2]; - rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; r1 = sqrt(rsq1); // 2nd bond @@ -93,7 +93,7 @@ void AngleCharmm::compute(int eflag, int vflag) dely2 = x[i3][1] - x[i2][1]; delz2 = x[i3][2] - x[i2][2]; - rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; r2 = sqrt(rsq2); // Urey-Bradley bond @@ -102,7 +102,7 @@ void AngleCharmm::compute(int eflag, int vflag) delyUB = x[i3][1] - x[i1][1]; delzUB = x[i3][2] - x[i1][2]; - rsqUB = delxUB*delxUB + delyUB*delyUB + delzUB*delzUB; + rsqUB = delxUB * delxUB + delyUB * delyUB + delzUB * delzUB; rUB = sqrt(rsqUB); // Urey-Bradley force & energy @@ -110,42 +110,44 @@ void AngleCharmm::compute(int eflag, int vflag) dr = rUB - r_ub[type]; rk = k_ub[type] * dr; - if (rUB > 0.0) forceUB = -2.0*rk/rUB; - else forceUB = 0.0; + if (rUB > 0.0) + forceUB = -2.0 * rk / rUB; + else + forceUB = 0.0; - if (eflag) eangle = rk*dr; + if (eflag) eangle = rk * dr; // angle (cos and sin) - c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - s = sqrt(1.0 - c*c); + s = sqrt(1.0 - c * c); if (s < SMALL) s = SMALL; - s = 1.0/s; + s = 1.0 / s; // harmonic force & energy dtheta = acos(c) - theta0[type]; tk = k[type] * dtheta; - if (eflag) eangle += tk*dtheta; + if (eflag) eangle += tk * dtheta; a = -2.0 * tk * s; - a11 = a*c / rsq1; - a12 = -a / (r1*r2); - a22 = a*c / rsq2; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; - f1[0] = a11*delx1 + a12*delx2 - delxUB*forceUB; - f1[1] = a11*dely1 + a12*dely2 - delyUB*forceUB; - f1[2] = a11*delz1 + a12*delz2 - delzUB*forceUB; + f1[0] = a11 * delx1 + a12 * delx2 - delxUB * forceUB; + f1[1] = a11 * dely1 + a12 * dely2 - delyUB * forceUB; + f1[2] = a11 * delz1 + a12 * delz2 - delzUB * forceUB; - f3[0] = a22*delx2 + a12*delx1 + delxUB*forceUB; - f3[1] = a22*dely2 + a12*dely1 + delyUB*forceUB; - f3[2] = a22*delz2 + a12*delz1 + delzUB*forceUB; + f3[0] = a22 * delx2 + a12 * delx1 + delxUB * forceUB; + f3[1] = a22 * dely2 + a12 * dely1 + delyUB * forceUB; + f3[2] = a22 * delz2 + a12 * delz1 + delzUB * forceUB; // apply force to each of 3 atoms @@ -167,8 +169,9 @@ void AngleCharmm::compute(int eflag, int vflag) f[i3][2] += f3[2]; } - if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, - delx1,dely1,delz1,delx2,dely2,delz2); + if (evflag) + ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, + delz2); } } @@ -177,14 +180,14 @@ void AngleCharmm::compute(int eflag, int vflag) void AngleCharmm::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(k,n+1,"angle:k"); - memory->create(theta0,n+1,"angle:theta0"); - memory->create(k_ub,n+1,"angle:k_ub"); - memory->create(r_ub,n+1,"angle:r_ub"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(k, np1, "angle:k"); + memory->create(theta0, np1, "angle:theta0"); + memory->create(k_ub, np1, "angle:k_ub"); + memory->create(r_ub, np1, "angle:r_ub"); + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -193,30 +196,30 @@ void AngleCharmm::allocate() void AngleCharmm::coeff(int narg, char **arg) { - if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); + if (narg != 5) error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double theta0_one = utils::numeric(FLERR,arg[2],false,lmp); - double k_ub_one = utils::numeric(FLERR,arg[3],false,lmp); - double r_ub_one = utils::numeric(FLERR,arg[4],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double theta0_one = utils::numeric(FLERR, arg[2], false, lmp); + double k_ub_one = utils::numeric(FLERR, arg[3], false, lmp); + double r_ub_one = utils::numeric(FLERR, arg[4], false, lmp); // convert theta0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one/180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; k_ub[i] = k_ub_one; r_ub[i] = r_ub_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -232,10 +235,10 @@ double AngleCharmm::equilibrium_angle(int i) void AngleCharmm::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nangletypes,fp); - fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); - fwrite(&k_ub[1],sizeof(double),atom->nangletypes,fp); - fwrite(&r_ub[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k[1], sizeof(double), atom->nangletypes, fp); + fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp); + fwrite(&k_ub[1], sizeof(double), atom->nangletypes, fp); + fwrite(&r_ub[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -247,15 +250,15 @@ void AngleCharmm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - utils::sfread(FLERR,&k_ub[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - utils::sfread(FLERR,&r_ub[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + utils::sfread(FLERR, &k_ub[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + utils::sfread(FLERR, &r_ub[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); - MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); - MPI_Bcast(&k_ub[1],atom->nangletypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r_ub[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nangletypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&k_ub[1], atom->nangletypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r_ub[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -267,8 +270,7 @@ void AngleCharmm::read_restart(FILE *fp) void AngleCharmm::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g %g %g %g\n", - i,k[i],theta0[i]/MY_PI*180.0,k_ub[i],r_ub[i]); + fprintf(fp, "%d %g %g %g %g\n", i, k[i], RAD2DEG * theta0[i], k_ub[i], r_ub[i]); } /* ---------------------------------------------------------------------- */ @@ -280,23 +282,23 @@ double AngleCharmm::single(int type, int i1, int i2, int i3) double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); double delxUB = x[i3][0] - x[i1][0]; double delyUB = x[i3][1] - x[i1][1]; double delzUB = x[i3][2] - x[i1][2]; - domain->minimum_image(delxUB,delyUB,delzUB); - double rUB = sqrt(delxUB*delxUB + delyUB*delyUB + delzUB*delzUB); + domain->minimum_image(delxUB, delyUB, delzUB); + double rUB = sqrt(delxUB * delxUB + delyUB * delyUB + delzUB * delzUB); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -305,5 +307,5 @@ double AngleCharmm::single(int type, int i1, int i2, int i3) double dr = rUB - r_ub[type]; double rk = k_ub[type] * dr; - return (tk*dtheta + rk*dr); + return (tk * dtheta + rk * dr); } diff --git a/src/MOLECULE/angle_cosine.cpp b/src/MOLECULE/angle_cosine.cpp index 624c6c2e95..d32dc4559d 100644 --- a/src/MOLECULE/angle_cosine.cpp +++ b/src/MOLECULE/angle_cosine.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,25 +13,23 @@ #include "angle_cosine.h" -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include using namespace LAMMPS_NS; -using namespace MathConst; - -#define SMALL 0.001 +using MathConst::MY_PI; /* ---------------------------------------------------------------------- */ -AngleCosine::AngleCosine(LAMMPS *lmp) : Angle(lmp) {} +AngleCosine::AngleCosine(LAMMPS *_lmp) : Angle(_lmp) {} /* ---------------------------------------------------------------------- */ @@ -48,13 +45,13 @@ AngleCosine::~AngleCosine() void AngleCosine::compute(int eflag, int vflag) { - int i1,i2,i3,n,type; - double delx1,dely1,delz1,delx2,dely2,delz2; - double eangle,f1[3],f3[3]; - double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; + int i1, i2, i3, n, type; + double delx1, dely1, delz1, delx2, dely2, delz2; + double eangle, f1[3], f3[3]; + double rsq1, rsq2, r1, r2, c, a, a11, a12, a22; eangle = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -75,7 +72,7 @@ void AngleCosine::compute(int eflag, int vflag) dely1 = x[i1][1] - x[i2][1]; delz1 = x[i1][2] - x[i2][2]; - rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; r1 = sqrt(rsq1); // 2nd bond @@ -84,31 +81,31 @@ void AngleCosine::compute(int eflag, int vflag) dely2 = x[i3][1] - x[i2][1]; delz2 = x[i3][2] - x[i2][2]; - rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; r2 = sqrt(rsq2); // c = cosine of angle - c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; // force & energy - if (eflag) eangle = k[type]*(1.0+c); + if (eflag) eangle = k[type] * (1.0 + c); a = k[type]; - a11 = a*c / rsq1; - a12 = -a / (r1*r2); - a22 = a*c / rsq2; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; - f1[0] = a11*delx1 + a12*delx2; - f1[1] = a11*dely1 + a12*dely2; - f1[2] = a11*delz1 + a12*delz2; - f3[0] = a22*delx2 + a12*delx1; - f3[1] = a22*dely2 + a12*dely1; - f3[2] = a22*delz2 + a12*delz1; + f1[0] = a11 * delx1 + a12 * delx2; + f1[1] = a11 * dely1 + a12 * dely2; + f1[2] = a11 * delz1 + a12 * delz2; + f3[0] = a22 * delx2 + a12 * delx1; + f3[1] = a22 * dely2 + a12 * dely1; + f3[2] = a22 * delz2 + a12 * delz1; // apply force to each of 3 atoms @@ -130,8 +127,9 @@ void AngleCosine::compute(int eflag, int vflag) f[i3][2] += f3[2]; } - if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, - delx1,dely1,delz1,delx2,dely2,delz2); + if (evflag) + ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, + delz2); } } @@ -140,11 +138,11 @@ void AngleCosine::compute(int eflag, int vflag) void AngleCosine::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(k,n+1,"angle:k"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(k, np1, "angle:k"); + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -153,13 +151,13 @@ void AngleCosine::allocate() void AngleCosine::coeff(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Incorrect args for angle coefficients"); + if (narg != 2) error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -168,7 +166,7 @@ void AngleCosine::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -184,7 +182,7 @@ double AngleCosine::equilibrium_angle(int /*i*/) void AngleCosine::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -195,8 +193,9 @@ void AngleCosine::read_restart(FILE *fp) { allocate(); - if (comm->me == 0) utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); + if (comm->me == 0) + utils::sfread(FLERR, &k[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + MPI_Bcast(&k[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -207,8 +206,7 @@ void AngleCosine::read_restart(FILE *fp) void AngleCosine::write_data(FILE *fp) { - for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g\n",i,k[i]); + for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, k[i]); } /* ---------------------------------------------------------------------- */ @@ -220,19 +218,19 @@ double AngleCosine::single(int type, int i1, int i2, int i3) double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - return k[type]*(1.0+c); + return k[type] * (1.0 + c); } diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 4351095e56..262f345118 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,25 +17,24 @@ #include "angle_cosine_squared.h" -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include using namespace LAMMPS_NS; -using namespace MathConst; - -#define SMALL 0.001 +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; /* ---------------------------------------------------------------------- */ -AngleCosineSquared::AngleCosineSquared(LAMMPS *lmp) : Angle(lmp) +AngleCosineSquared::AngleCosineSquared(LAMMPS *_lmp) : Angle(_lmp) { k = nullptr; theta0 = nullptr; @@ -57,14 +55,14 @@ AngleCosineSquared::~AngleCosineSquared() void AngleCosineSquared::compute(int eflag, int vflag) { - int i1,i2,i3,n,type; - double delx1,dely1,delz1,delx2,dely2,delz2; - double eangle,f1[3],f3[3]; - double dcostheta,tk; - double rsq1,rsq2,r1,r2,c,a,a11,a12,a22; + int i1, i2, i3, n, type; + double delx1, dely1, delz1, delx2, dely2, delz2; + double eangle, f1[3], f3[3]; + double dcostheta, tk; + double rsq1, rsq2, r1, r2, c, a, a11, a12, a22; eangle = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -85,7 +83,7 @@ void AngleCosineSquared::compute(int eflag, int vflag) dely1 = x[i1][1] - x[i2][1]; delz1 = x[i1][2] - x[i2][2]; - rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; r1 = sqrt(rsq1); // 2nd bond @@ -94,13 +92,13 @@ void AngleCosineSquared::compute(int eflag, int vflag) dely2 = x[i3][1] - x[i2][1]; delz2 = x[i3][2] - x[i2][2]; - rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; r2 = sqrt(rsq2); // angle (cos and sin) - c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -110,19 +108,19 @@ void AngleCosineSquared::compute(int eflag, int vflag) dcostheta = c - cos(theta0[type]); tk = k[type] * dcostheta; - if (eflag) eangle = tk*dcostheta; + if (eflag) eangle = tk * dcostheta; a = 2.0 * tk; - a11 = a*c / rsq1; - a12 = -a / (r1*r2); - a22 = a*c / rsq2; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; - f1[0] = a11*delx1 + a12*delx2; - f1[1] = a11*dely1 + a12*dely2; - f1[2] = a11*delz1 + a12*delz2; - f3[0] = a22*delx2 + a12*delx1; - f3[1] = a22*dely2 + a12*dely1; - f3[2] = a22*delz2 + a12*delz1; + f1[0] = a11 * delx1 + a12 * delx2; + f1[1] = a11 * dely1 + a12 * dely2; + f1[2] = a11 * delz1 + a12 * delz2; + f3[0] = a22 * delx2 + a12 * delx1; + f3[1] = a22 * dely2 + a12 * dely1; + f3[2] = a22 * delz2 + a12 * delz1; // apply force to each of 3 atoms @@ -144,8 +142,9 @@ void AngleCosineSquared::compute(int eflag, int vflag) f[i3][2] += f3[2]; } - if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, - delx1,dely1,delz1,delx2,dely2,delz2); + if (evflag) + ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, + delz2); } } @@ -154,13 +153,13 @@ void AngleCosineSquared::compute(int eflag, int vflag) void AngleCosineSquared::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(k,n+1,"angle:k"); - memory->create(theta0,n+1,"angle:theta0"); + memory->create(k, np1, "angle:k"); + memory->create(theta0, np1, "angle:theta0"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -169,26 +168,26 @@ void AngleCosineSquared::allocate() void AngleCosineSquared::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for angle coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double theta0_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double theta0_one = utils::numeric(FLERR, arg[2], false, lmp); // convert theta0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one/180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -204,8 +203,8 @@ double AngleCosineSquared::equilibrium_angle(int i) void AngleCosineSquared::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nangletypes,fp); - fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k[1], sizeof(double), atom->nangletypes, fp); + fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -217,11 +216,11 @@ void AngleCosineSquared::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); - MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nangletypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -233,7 +232,7 @@ void AngleCosineSquared::read_restart(FILE *fp) void AngleCosineSquared::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0); + fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * theta0[i]); } /* ---------------------------------------------------------------------- */ @@ -245,21 +244,21 @@ double AngleCosineSquared::single(int type, int i1, int i2, int i3) double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; double dcostheta = c - cos(theta0[type]); double tk = k[type] * dcostheta; - return tk*dcostheta; + return tk * dcostheta; } diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 42f20328ea..261770d9a3 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,25 +13,26 @@ #include "angle_harmonic.h" -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; -#define SMALL 0.001 +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp) +AngleHarmonic::AngleHarmonic(LAMMPS *_lmp) : Angle(_lmp) { k = nullptr; theta0 = nullptr; @@ -53,14 +53,14 @@ AngleHarmonic::~AngleHarmonic() void AngleHarmonic::compute(int eflag, int vflag) { - int i1,i2,i3,n,type; - double delx1,dely1,delz1,delx2,dely2,delz2; - double eangle,f1[3],f3[3]; - double dtheta,tk; - double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; + int i1, i2, i3, n, type; + double delx1, dely1, delz1, delx2, dely2, delz2; + double eangle, f1[3], f3[3]; + double dtheta, tk; + double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22; eangle = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -81,7 +81,7 @@ void AngleHarmonic::compute(int eflag, int vflag) dely1 = x[i1][1] - x[i2][1]; delz1 = x[i1][2] - x[i2][2]; - rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; r1 = sqrt(rsq1); // 2nd bond @@ -90,39 +90,39 @@ void AngleHarmonic::compute(int eflag, int vflag) dely2 = x[i3][1] - x[i2][1]; delz2 = x[i3][2] - x[i2][2]; - rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; r2 = sqrt(rsq2); // angle (cos and sin) - c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - s = sqrt(1.0 - c*c); + s = sqrt(1.0 - c * c); if (s < SMALL) s = SMALL; - s = 1.0/s; + s = 1.0 / s; // force & energy dtheta = acos(c) - theta0[type]; tk = k[type] * dtheta; - if (eflag) eangle = tk*dtheta; + if (eflag) eangle = tk * dtheta; a = -2.0 * tk * s; - a11 = a*c / rsq1; - a12 = -a / (r1*r2); - a22 = a*c / rsq2; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; - f1[0] = a11*delx1 + a12*delx2; - f1[1] = a11*dely1 + a12*dely2; - f1[2] = a11*delz1 + a12*delz2; - f3[0] = a22*delx2 + a12*delx1; - f3[1] = a22*dely2 + a12*dely1; - f3[2] = a22*delz2 + a12*delz1; + f1[0] = a11 * delx1 + a12 * delx2; + f1[1] = a11 * dely1 + a12 * dely2; + f1[2] = a11 * delz1 + a12 * delz2; + f3[0] = a22 * delx2 + a12 * delx1; + f3[1] = a22 * dely2 + a12 * dely1; + f3[2] = a22 * delz2 + a12 * delz1; // apply force to each of 3 atoms @@ -144,8 +144,9 @@ void AngleHarmonic::compute(int eflag, int vflag) f[i3][2] += f3[2]; } - if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, - delx1,dely1,delz1,delx2,dely2,delz2); + if (evflag) + ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, + delz2); } } @@ -154,13 +155,13 @@ void AngleHarmonic::compute(int eflag, int vflag) void AngleHarmonic::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(k,n+1,"angle:k"); - memory->create(theta0,n+1,"angle:theta0"); + memory->create(k, np1, "angle:k"); + memory->create(theta0, np1, "angle:theta0"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -169,26 +170,26 @@ void AngleHarmonic::allocate() void AngleHarmonic::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for angle coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double theta0_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double theta0_one = utils::numeric(FLERR, arg[2], false, lmp); // convert theta0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one/180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -204,8 +205,8 @@ double AngleHarmonic::equilibrium_angle(int i) void AngleHarmonic::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nangletypes,fp); - fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k[1], sizeof(double), atom->nangletypes, fp); + fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -217,11 +218,11 @@ void AngleHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nangletypes,fp,nullptr,error); - utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nangletypes, fp, nullptr, error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); - MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nangletypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -233,7 +234,7 @@ void AngleHarmonic::read_restart(FILE *fp) void AngleHarmonic::write_data(FILE *fp) { for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0); + fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * theta0[i]); } /* ---------------------------------------------------------------------- */ @@ -245,21 +246,21 @@ double AngleHarmonic::single(int type, int i1, int i2, int i3) double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; double dtheta = acos(c) - theta0[type]; double tk = k[type] * dtheta; - return tk*dtheta; + return tk * dtheta; } diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 2d7356db01..3ba430bb5c 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,33 +17,33 @@ #include "angle_table.h" -#include - -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" - -#include "tokenizer.h" +#include "neighbor.h" #include "table_file_reader.h" +#include "tokenizer.h" +#include +#include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::MY_PI; +using MathConst::RAD2DEG; -enum{LINEAR,SPLINE}; +enum { LINEAR, SPLINE }; #define SMALL 0.001 -#define TINY 1.E-10 +#define TINY 1.E-10 /* ---------------------------------------------------------------------- */ -AngleTable::AngleTable(LAMMPS *lmp) : Angle(lmp) +AngleTable::AngleTable(LAMMPS *_lmp) : Angle(_lmp) { writedata = 0; ntables = 0; @@ -69,14 +68,14 @@ AngleTable::~AngleTable() void AngleTable::compute(int eflag, int vflag) { - int i1,i2,i3,n,type; - double eangle,f1[3],f3[3]; - double delx1,dely1,delz1,delx2,dely2,delz2; - double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; - double theta,u,mdu; //mdu: minus du, -du/dx=f + int i1, i2, i3, n, type; + double eangle, f1[3], f3[3]; + double delx1, dely1, delz1, delx2, dely2, delz2; + double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22; + double theta, u, mdu; //mdu: minus du, -du/dx=f eangle = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -97,7 +96,7 @@ void AngleTable::compute(int eflag, int vflag) dely1 = x[i1][1] - x[i2][1]; delz1 = x[i1][2] - x[i2][2]; - rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; r1 = sqrt(rsq1); // 2nd bond @@ -106,39 +105,39 @@ void AngleTable::compute(int eflag, int vflag) dely2 = x[i3][1] - x[i2][1]; delz2 = x[i3][2] - x[i2][2]; - rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; r2 = sqrt(rsq2); // angle (cos and sin) - c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - s = sqrt(1.0 - c*c); + s = sqrt(1.0 - c * c); if (s < SMALL) s = SMALL; - s = 1.0/s; + s = 1.0 / s; // tabulated force & energy theta = acos(c); - uf_lookup(type,theta,u,mdu); + uf_lookup(type, theta, u, mdu); if (eflag) eangle = u; a = mdu * s; - a11 = a*c / rsq1; - a12 = -a / (r1*r2); - a22 = a*c / rsq2; + a11 = a * c / rsq1; + a12 = -a / (r1 * r2); + a22 = a * c / rsq2; - f1[0] = a11*delx1 + a12*delx2; - f1[1] = a11*dely1 + a12*dely2; - f1[2] = a11*delz1 + a12*delz2; - f3[0] = a22*delx2 + a12*delx1; - f3[1] = a22*dely2 + a12*dely1; - f3[2] = a22*delz2 + a12*delz1; + f1[0] = a11 * delx1 + a12 * delx2; + f1[1] = a11 * dely1 + a12 * dely2; + f1[2] = a11 * delz1 + a12 * delz2; + f3[0] = a22 * delx2 + a12 * delx1; + f3[1] = a22 * dely2 + a12 * dely1; + f3[2] = a22 * delz2 + a12 * delz1; // apply force to each of 3 atoms @@ -160,8 +159,9 @@ void AngleTable::compute(int eflag, int vflag) f[i3][2] += f3[2]; } - if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, - delx1,dely1,delz1,delx2,dely2,delz2); + if (evflag) + ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, + delz2); } } @@ -170,13 +170,13 @@ void AngleTable::compute(int eflag, int vflag) void AngleTable::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(theta0,n+1,"angle:theta0"); - memory->create(tabindex,n+1,"angle:tabindex"); + memory->create(theta0, np1, "angle:theta0"); + memory->create(tabindex, np1, "angle:tabindex"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -185,14 +185,17 @@ void AngleTable::allocate() void AngleTable::settings(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal angle_style command"); + if (narg != 2) error->all(FLERR, "Illegal angle_style command"); - if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; - else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; - else error->all(FLERR,"Unknown table style in angle style table"); + if (strcmp(arg[0], "linear") == 0) + tabstyle = LINEAR; + else if (strcmp(arg[0], "spline") == 0) + tabstyle = SPLINE; + else + error->all(FLERR, "Unknown table style in angle style table"); - tablength = utils::inumeric(FLERR,arg[1],false,lmp); - if (tablength < 2) error->all(FLERR,"Illegal number of angle table entries"); + tablength = utils::inumeric(FLERR, arg[1], false, lmp); + if (tablength < 2) error->all(FLERR, "Illegal number of angle table entries"); // delete old tables, since cannot just change settings @@ -200,8 +203,8 @@ void AngleTable::settings(int narg, char **arg) memory->sfree(tables); if (allocated) { - memory->destroy(setflag); - memory->destroy(tabindex); + memory->destroy(setflag); + memory->destroy(tabindex); } allocated = 0; @@ -215,36 +218,35 @@ void AngleTable::settings(int narg, char **arg) void AngleTable::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Illegal angle_coeff command"); + if (narg != 3) error->all(FLERR, "Illegal angle_coeff command"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"angle:tables"); + MPI_Comm_rank(world, &me); + tables = (Table *) memory->srealloc(tables, (ntables + 1) * sizeof(Table), "angle:tables"); Table *tb = &tables[ntables]; null_table(tb); - if (me == 0) read_table(tb,arg[1],arg[2]); + if (me == 0) read_table(tb, arg[1], arg[2]); bcast_table(tb); // error check on table parameters - if (tb->ninput <= 1) error->one(FLERR,"Invalid angle table length"); + if (tb->ninput <= 1) error->one(FLERR, "Invalid angle table length"); - double alo,ahi; + double alo, ahi; alo = tb->afile[0]; - ahi = tb->afile[tb->ninput-1]; - if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY) - error->all(FLERR,"Angle table must range from 0 to 180 degrees"); + ahi = tb->afile[tb->ninput - 1]; + if (fabs(alo - 0.0) > TINY || fabs(ahi - 180.0) > TINY) + error->all(FLERR, "Angle table must range from 0 to 180 degrees"); // convert theta from degrees to radians for (int i = 0; i < tb->ninput; i++) { - tb->afile[i] *= MY_PI/180.0; - tb->ffile[i] *= 180.0/MY_PI; + tb->afile[i] *= DEG2RAD; + tb->ffile[i] *= RAD2DEG; } // spline read-in and compute a,e,f vectors within table @@ -263,7 +265,7 @@ void AngleTable::coeff(int narg, char **arg) } ntables++; - if (count == 0) error->all(FLERR,"Illegal angle_coeff command"); + if (count == 0) error->all(FLERR, "Illegal angle_coeff command"); } /* ---------------------------------------------------------------------- @@ -301,8 +303,8 @@ void AngleTable::read_restart(FILE *fp) void AngleTable::write_restart_settings(FILE *fp) { - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); + fwrite(&tabstyle, sizeof(int), 1, fp); + fwrite(&tablength, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -312,11 +314,11 @@ void AngleTable::write_restart_settings(FILE *fp) void AngleTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { - utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&tablength,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &tabstyle, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &tablength, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); + MPI_Bcast(&tabstyle, 1, MPI_INT, 0, world); + MPI_Bcast(&tablength, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- */ @@ -328,23 +330,23 @@ double AngleTable::single(int type, int i1, int i2, int i3) double delx1 = x[i1][0] - x[i2][0]; double dely1 = x[i1][1] - x[i2][1]; double delz1 = x[i1][2] - x[i2][2]; - domain->minimum_image(delx1,dely1,delz1); - double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); double delx2 = x[i3][0] - x[i2][0]; double dely2 = x[i3][1] - x[i2][1]; double delz2 = x[i3][2] - x[i2][2]; - domain->minimum_image(delx2,dely2,delz2); - double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + domain->minimum_image(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); - double c = delx1*delx2 + dely1*dely2 + delz1*delz2; - c /= r1*r2; + double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; + c /= r1 * r2; if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; double theta = acos(c); - double u=0.0; - u_lookup(type,theta,u); + double u = 0.0; + u_lookup(type, theta, u); return u; } @@ -385,11 +387,9 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) { TableFileReader reader(lmp, file, "angle"); - char * line = reader.find_section_start(keyword); + char *line = reader.find_section_start(keyword); - if (!line) { - error->one(FLERR,"Did not find keyword in table file"); - } + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } // read args on 2nd line of section // allocate table arrays for file values @@ -419,10 +419,9 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) // warn if data was read incompletely, e.g. columns were missing - if (cerror) { - std::string str = fmt::format("{} of {} lines in table were incomplete or could not be parsed completely", cerror, tb->ninput); - error->warning(FLERR,str.c_str()); - } + if (cerror) + error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, + tb->ninput); } /* ---------------------------------------------------------------------- @@ -432,22 +431,22 @@ void AngleTable::read_table(Table *tb, char *file, char *keyword) void AngleTable::spline_table(Table *tb) { - memory->create(tb->e2file,tb->ninput,"angle:e2file"); - memory->create(tb->f2file,tb->ninput,"angle:f2file"); + memory->create(tb->e2file, tb->ninput, "angle:e2file"); + memory->create(tb->f2file, tb->ninput, "angle:f2file"); - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->afile,tb->efile,tb->ninput,ep0,epn,tb->e2file); + double ep0 = -tb->ffile[0]; + double epn = -tb->ffile[tb->ninput - 1]; + spline(tb->afile, tb->efile, tb->ninput, ep0, epn, tb->e2file); if (tb->fpflag == 0) { tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->afile[1] - tb->afile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->afile[tb->ninput-1] - tb->afile[tb->ninput-2]); + tb->fphi = (tb->ffile[tb->ninput - 1] - tb->ffile[tb->ninput - 2]) / + (tb->afile[tb->ninput - 1] - tb->afile[tb->ninput - 2]); } double fp0 = tb->fplo; double fpn = tb->fphi; - spline(tb->afile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); + spline(tb->afile, tb->ffile, tb->ninput, fp0, fpn, tb->f2file); } /* ---------------------------------------------------------------------- @@ -458,44 +457,44 @@ void AngleTable::compute_table(Table *tb) { // delta = table spacing in angle for N-1 bins - int tlm1 = tablength-1; + int tlm1 = tablength - 1; tb->delta = MY_PI / tlm1; - tb->invdelta = 1.0/tb->delta; - tb->deltasq6 = tb->delta*tb->delta / 6.0; + tb->invdelta = 1.0 / tb->delta; + tb->deltasq6 = tb->delta * tb->delta / 6.0; // N-1 evenly spaced bins in angle from 0 to PI // ang,e,f = value at lower edge of bin // de,df values = delta values of e,f // ang,e,f are N in length so de,df arrays can compute difference - memory->create(tb->ang,tablength,"angle:ang"); - memory->create(tb->e,tablength,"angle:e"); - memory->create(tb->de,tablength,"angle:de"); - memory->create(tb->f,tablength,"angle:f"); - memory->create(tb->df,tablength,"angle:df"); - memory->create(tb->e2,tablength,"angle:e2"); - memory->create(tb->f2,tablength,"angle:f2"); + memory->create(tb->ang, tablength, "angle:ang"); + memory->create(tb->e, tablength, "angle:e"); + memory->create(tb->de, tablength, "angle:de"); + memory->create(tb->f, tablength, "angle:f"); + memory->create(tb->df, tablength, "angle:df"); + memory->create(tb->e2, tablength, "angle:e2"); + memory->create(tb->f2, tablength, "angle:f2"); double a; for (int i = 0; i < tablength; i++) { - a = i*tb->delta; + a = i * tb->delta; tb->ang[i] = a; - tb->e[i] = splint(tb->afile,tb->efile,tb->e2file,tb->ninput,a); - tb->f[i] = splint(tb->afile,tb->ffile,tb->f2file,tb->ninput,a); + tb->e[i] = splint(tb->afile, tb->efile, tb->e2file, tb->ninput, a); + tb->f[i] = splint(tb->afile, tb->ffile, tb->f2file, tb->ninput, a); } for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; + tb->de[i] = tb->e[i + 1] - tb->e[i]; + tb->df[i] = tb->f[i + 1] - tb->f[i]; } // get final elements from linear extrapolation - tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2]; - tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2]; + tb->de[tlm1] = 2.0 * tb->de[tlm1 - 1] - tb->de[tlm1 - 2]; + tb->df[tlm1] = 2.0 * tb->df[tlm1 - 1] - tb->df[tlm1 - 2]; - double ep0 = - tb->f[0]; - double epn = - tb->f[tlm1]; - spline(tb->ang,tb->e,tablength,ep0,epn,tb->e2); - spline(tb->ang,tb->f,tablength,tb->fplo,tb->fphi,tb->f2); + double ep0 = -tb->f[0]; + double epn = -tb->f[tlm1]; + spline(tb->ang, tb->e, tablength, ep0, epn, tb->e2); + spline(tb->ang, tb->f, tablength, tb->fplo, tb->fphi, tb->f2); } /* ---------------------------------------------------------------------- @@ -522,19 +521,19 @@ void AngleTable::param_extract(Table *tb, char *line) tb->fpflag = 1; tb->fplo = values.next_double(); tb->fphi = values.next_double(); - tb->fplo *= (180.0/MY_PI)*(180.0/MY_PI); - tb->fphi *= (180.0/MY_PI)*(180.0/MY_PI); + tb->fplo *= RAD2DEG * RAD2DEG; + tb->fphi *= RAD2DEG * RAD2DEG; } else if (word == "EQ") { - tb->theta0 = values.next_double()/180.0*MY_PI; + tb->theta0 = DEG2RAD * values.next_double(); } else { - error->one(FLERR,"Invalid keyword in angle table parameters"); + error->one(FLERR, "Invalid keyword in angle table parameters"); } } - } catch(TokenizerException &e) { + } catch (TokenizerException &e) { error->one(FLERR, e.what()); } - if (tb->ninput == 0) error->one(FLERR,"Angle table parameters did not set N"); + if (tb->ninput == 0) error->one(FLERR, "Angle table parameters did not set N"); } /* ---------------------------------------------------------------------- @@ -545,80 +544,84 @@ void AngleTable::param_extract(Table *tb, char *line) void AngleTable::bcast_table(Table *tb) { - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); int me; - MPI_Comm_rank(world,&me); + MPI_Comm_rank(world, &me); if (me > 0) { - memory->create(tb->afile,tb->ninput,"angle:afile"); - memory->create(tb->efile,tb->ninput,"angle:efile"); - memory->create(tb->ffile,tb->ninput,"angle:ffile"); + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); } - MPI_Bcast(tb->afile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->afile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->ffile, tb->ninput, MPI_DOUBLE, 0, world); - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); + MPI_Bcast(&tb->fpflag, 1, MPI_INT, 0, world); if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->fplo, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->fphi, 1, MPI_DOUBLE, 0, world); } - MPI_Bcast(&tb->theta0,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->theta0, 1, MPI_DOUBLE, 0, world); } /* ---------------------------------------------------------------------- spline and splint routines modified from Numerical Recipes ------------------------------------------------------------------------- */ -void AngleTable::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) +void AngleTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) { - int i,k; - double p,qn,sig,un; + int i, k; + double p, qn, sig, un; double *u = new double[n]; - if (yp1 > 0.99e300) y2[0] = u[0] = 0.0; + if (yp1 > 0.99e300) + y2[0] = u[0] = 0.0; else { y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); + u[0] = (3.0 / (x[1] - x[0])) * ((y[1] - y[0]) / (x[1] - x[0]) - yp1); } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; + for (i = 1; i < n - 1; i++) { + sig = (x[i] - x[i - 1]) / (x[i + 1] - x[i - 1]); + p = sig * y2[i - 1] + 2.0; + y2[i] = (sig - 1.0) / p; + u[i] = (y[i + 1] - y[i]) / (x[i + 1] - x[i]) - (y[i] - y[i - 1]) / (x[i] - x[i - 1]); + u[i] = (6.0 * u[i] / (x[i + 1] - x[i - 1]) - sig * u[i - 1]) / p; } - if (ypn > 0.99e300) qn = un = 0.0; + if (ypn > 0.99e300) + qn = un = 0.0; else { qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); + un = (3.0 / (x[n - 1] - x[n - 2])) * (ypn - (y[n - 1] - y[n - 2]) / (x[n - 1] - x[n - 2])); } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; + y2[n - 1] = (un - qn * u[n - 2]) / (qn * y2[n - 2] + 1.0); + for (k = n - 2; k >= 0; k--) y2[k] = y2[k] * y2[k + 1] + u[k]; - delete [] u; + delete[] u; } /* ---------------------------------------------------------------------- */ double AngleTable::splint(double *xa, double *ya, double *y2a, int n, double x) { - int klo,khi,k; - double h,b,a,y; + int klo, khi, k; + double h, b, a, y; klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; + khi = n - 1; + while (khi - klo > 1) { + k = (khi + klo) >> 1; + if (xa[k] > x) + khi = k; + else + klo = k; } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; + h = xa[khi] - xa[klo]; + a = (xa[khi] - x) / h; + b = (x - xa[klo]) / h; + y = a * ya[klo] + b * ya[khi] + + ((a * a * a - a) * y2a[klo] + (b * b * b - b) * y2a[khi]) * (h * h) / 6.0; return y; } @@ -628,31 +631,29 @@ double AngleTable::splint(double *xa, double *ya, double *y2a, int n, double x) void AngleTable::uf_lookup(int type, double x, double &u, double &f) { - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal angle in angle style table"); - } + if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } - double fraction,a,b; + double fraction, a, b; const Table *tb = &tables[tabindex[type]]; // invdelta is based on tablength-1 - int itable = static_cast (x * tb->invdelta); + int itable = static_cast(x * tb->invdelta); if (itable < 0) itable = 0; - if (itable >= tablength) itable = tablength-1; + if (itable >= tablength) itable = tablength - 1; if (tabstyle == LINEAR) { fraction = (x - tb->ang[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; - f = tb->f[itable] + fraction*tb->df[itable]; + u = tb->e[itable] + fraction * tb->de[itable]; + f = tb->f[itable] + fraction * tb->df[itable]; } else if (tabstyle == SPLINE) { fraction = (x - tb->ang[itable]) * tb->invdelta; b = (x - tb->ang[itable]) * tb->invdelta; a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - f = a * tb->f[itable] + b * tb->f[itable+1] + - ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * tb->deltasq6; + u = a * tb->e[itable] + b * tb->e[itable + 1] + + ((a * a * a - a) * tb->e2[itable] + (b * b * b - b) * tb->e2[itable + 1]) * tb->deltasq6; + f = a * tb->f[itable] + b * tb->f[itable + 1] + + ((a * a * a - a) * tb->f2[itable] + (b * b * b - b) * tb->f2[itable + 1]) * tb->deltasq6; } } @@ -662,26 +663,24 @@ void AngleTable::uf_lookup(int type, double x, double &u, double &f) void AngleTable::u_lookup(int type, double x, double &u) { - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal angle in angle style table"); - } + if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } - double fraction,a,b; + double fraction, a, b; const Table *tb = &tables[tabindex[type]]; - int itable = static_cast ( x * tb->invdelta); + int itable = static_cast(x * tb->invdelta); if (itable < 0) itable = 0; - if (itable >= tablength) itable = tablength-1; + if (itable >= tablength) itable = tablength - 1; if (tabstyle == LINEAR) { fraction = (x - tb->ang[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; + u = tb->e[itable] + fraction * tb->de[itable]; } else if (tabstyle == SPLINE) { fraction = (x - tb->ang[itable]) * tb->invdelta; b = (x - tb->ang[itable]) * tb->invdelta; a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; + u = a * tb->e[itable] + b * tb->e[itable + 1] + + ((a * a * a - a) * tb->e2[itable] + (b * b * b - b) * tb->e2[itable + 1]) * tb->deltasq6; } } diff --git a/src/MOLECULE/bond_fene.cpp b/src/MOLECULE/bond_fene.cpp index 74255abf29..8daf6e862c 100644 --- a/src/MOLECULE/bond_fene.cpp +++ b/src/MOLECULE/bond_fene.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -46,12 +45,12 @@ BondFENE::~BondFENE() void BondFENE::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; - double rsq,r0sq,rlogarg,sr2,sr6; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; + double rsq, r0sq, rlogarg, sr2, sr6; ebond = sr6 = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -71,54 +70,54 @@ void BondFENE::compute(int eflag, int vflag) // force from log term - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; r0sq = r0[type] * r0[type]; - rlogarg = 1.0 - rsq/r0sq; + rlogarg = 1.0 - rsq / r0sq; // if r -> r0, then rlogarg < 0.0 which is an error // issue a warning and reset rlogarg = epsilon // if r > 2*r0 something serious is wrong, abort if (rlogarg < 0.1) { - error->warning(FLERR,"FENE bond too long: {} {} {} {}", - update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq)); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + error->warning(FLERR, "FENE bond too long: {} {} {} {}", update->ntimestep, atom->tag[i1], + atom->tag[i2], sqrt(rsq)); + if (rlogarg <= -3.0) error->one(FLERR, "Bad FENE bond"); rlogarg = 0.1; } - fbond = -k[type]/rlogarg; + fbond = -k[type] / rlogarg; // force from LJ term - if (rsq < MY_CUBEROOT2*sigma[type]*sigma[type]) { - sr2 = sigma[type]*sigma[type]/rsq; - sr6 = sr2*sr2*sr2; - fbond += 48.0*epsilon[type]*sr6*(sr6-0.5)/rsq; + if (rsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) { + sr2 = sigma[type] * sigma[type] / rsq; + sr6 = sr2 * sr2 * sr2; + fbond += 48.0 * epsilon[type] * sr6 * (sr6 - 0.5) / rsq; } // energy if (eflag) { - ebond = -0.5 * k[type]*r0sq*log(rlogarg); - if (rsq < MY_CUBEROOT2*sigma[type]*sigma[type]) - ebond += 4.0*epsilon[type]*sr6*(sr6-1.0) + epsilon[type]; + ebond = -0.5 * k[type] * r0sq * log(rlogarg); + if (rsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) + ebond += 4.0 * epsilon[type] * sr6 * (sr6 - 1.0) + epsilon[type]; } // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -127,14 +126,14 @@ void BondFENE::compute(int eflag, int vflag) void BondFENE::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(k,n+1,"bond:k"); - memory->create(r0,n+1,"bond:r0"); - memory->create(epsilon,n+1,"bond:epsilon"); - memory->create(sigma,n+1,"bond:sigma"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(k, np1, "bond:k"); + memory->create(r0, np1, "bond:r0"); + memory->create(epsilon, np1, "bond:epsilon"); + memory->create(sigma, np1, "bond:sigma"); + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -143,16 +142,16 @@ void BondFENE::allocate() void BondFENE::coeff(int narg, char **arg) { - if (narg != 5) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 5) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double r0_one = utils::numeric(FLERR,arg[2],false,lmp); - double epsilon_one = utils::numeric(FLERR,arg[3],false,lmp); - double sigma_one = utils::numeric(FLERR,arg[4],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double r0_one = utils::numeric(FLERR, arg[2], false, lmp); + double epsilon_one = utils::numeric(FLERR, arg[3], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[4], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -164,7 +163,7 @@ void BondFENE::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -175,10 +174,8 @@ void BondFENE::init_style() { // special bonds should be 0 1 1 - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || - force->special_lj[3] != 1.0) { - if (comm->me == 0) - error->warning(FLERR,"Use special bonds = 0,1,1 with bond style fene"); + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { + if (comm->me == 0) error->warning(FLERR, "Use special bonds = 0,1,1 with bond style fene"); } } @@ -186,7 +183,7 @@ void BondFENE::init_style() double BondFENE::equilibrium_distance(int i) { - return 0.97*sigma[i]; + return 0.97 * sigma[i]; } /* ---------------------------------------------------------------------- @@ -195,10 +192,10 @@ double BondFENE::equilibrium_distance(int i) void BondFENE::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&epsilon[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&sigma[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&epsilon[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&sigma[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -210,15 +207,15 @@ void BondFENE::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&epsilon[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&sigma[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &epsilon[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &sigma[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&epsilon[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&sigma[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&epsilon[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -230,36 +227,34 @@ void BondFENE::read_restart(FILE *fp) void BondFENE::write_data(FILE *fp) { for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g %g %g\n",i,k[i],r0[i],epsilon[i],sigma[i]); + fprintf(fp, "%d %g %g %g %g\n", i, k[i], r0[i], epsilon[i], sigma[i]); } /* ---------------------------------------------------------------------- */ -double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { double r0sq = r0[type] * r0[type]; - double rlogarg = 1.0 - rsq/r0sq; + double rlogarg = 1.0 - rsq / r0sq; // if r -> r0, then rlogarg < 0.0 which is an error // issue a warning and reset rlogarg = epsilon // if r > 2*r0 something serious is wrong, abort if (rlogarg < 0.1) { - error->warning(FLERR,"FENE bond too long: {} {:.8}", - update->ntimestep,sqrt(rsq)); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + error->warning(FLERR, "FENE bond too long: {} {:.8}", update->ntimestep, sqrt(rsq)); + if (rlogarg <= -3.0) error->one(FLERR, "Bad FENE bond"); rlogarg = 0.1; } - double eng = -0.5 * k[type]*r0sq*log(rlogarg); - fforce = -k[type]/rlogarg; - if (rsq < MY_CUBEROOT2*sigma[type]*sigma[type]) { - double sr2,sr6; - sr2 = sigma[type]*sigma[type]/rsq; - sr6 = sr2*sr2*sr2; - eng += 4.0*epsilon[type]*sr6*(sr6-1.0) + epsilon[type]; - fforce += 48.0*epsilon[type]*sr6*(sr6-0.5)/rsq; + double eng = -0.5 * k[type] * r0sq * log(rlogarg); + fforce = -k[type] / rlogarg; + if (rsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) { + double sr2, sr6; + sr2 = sigma[type] * sigma[type] / rsq; + sr6 = sr2 * sr2 * sr2; + eng += 4.0 * epsilon[type] * sr6 * (sr6 - 1.0) + epsilon[type]; + fforce += 48.0 * epsilon[type] * sr6 * (sr6 - 0.5) / rsq; } return eng; @@ -270,7 +265,7 @@ double BondFENE::single(int type, double rsq, int /*i*/, int /*j*/, void *BondFENE::extract(const char *str, int &dim) { dim = 1; - if (strcmp(str,"kappa")==0) return (void*) k; - if (strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str, "kappa") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; return nullptr; } diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 1770893331..4ff4d8b3f3 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class BondFENE : public Bond { public: - BondFENE(class LAMMPS *lmp) : Bond(lmp) {} + BondFENE(class LAMMPS *_lmp) : Bond(_lmp) {} ~BondFENE() override; void compute(int, int) override; void coeff(int, char **) override; diff --git a/src/MOLECULE/bond_fene_expand.cpp b/src/MOLECULE/bond_fene_expand.cpp index 0b381c728c..288a0bc320 100644 --- a/src/MOLECULE/bond_fene_expand.cpp +++ b/src/MOLECULE/bond_fene_expand.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -46,13 +45,13 @@ BondFENEExpand::~BondFENEExpand() void BondFENEExpand::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; - double rsq,r0sq,rlogarg,sr2,sr6; - double r,rshift,rshiftsq; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; + double rsq, r0sq, rlogarg, sr2, sr6; + double r, rshift, rshiftsq; ebond = sr6 = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -72,57 +71,57 @@ void BondFENEExpand::compute(int eflag, int vflag) // force from log term - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; r = sqrt(rsq); rshift = r - shift[type]; - rshiftsq = rshift*rshift; + rshiftsq = rshift * rshift; r0sq = r0[type] * r0[type]; - rlogarg = 1.0 - rshiftsq/r0sq; + rlogarg = 1.0 - rshiftsq / r0sq; // if r -> r0, then rlogarg < 0.0 which is an error // issue a warning and reset rlogarg = epsilon // if r > 2*r0 something serious is wrong, abort if (rlogarg < 0.1) { - error->warning(FLERR,"FENE bond too long: {} {} {} {:.8}", - update->ntimestep,atom->tag[i1],atom->tag[i2],sqrt(rsq)); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + error->warning(FLERR, "FENE bond too long: {} {} {} {:.8}", update->ntimestep, atom->tag[i1], + atom->tag[i2], sqrt(rsq)); + if (rlogarg <= -3.0) error->one(FLERR, "Bad FENE bond"); rlogarg = 0.1; } - fbond = -k[type]*rshift/rlogarg/r; + fbond = -k[type] * rshift / rlogarg / r; // force from LJ term - if (rshiftsq < MY_CUBEROOT2*sigma[type]*sigma[type]) { - sr2 = sigma[type]*sigma[type]/rshiftsq; - sr6 = sr2*sr2*sr2; - fbond += 48.0*epsilon[type]*sr6*(sr6-0.5)/rshift/r; + if (rshiftsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) { + sr2 = sigma[type] * sigma[type] / rshiftsq; + sr6 = sr2 * sr2 * sr2; + fbond += 48.0 * epsilon[type] * sr6 * (sr6 - 0.5) / rshift / r; } // energy if (eflag) { - ebond = -0.5 * k[type]*r0sq*log(rlogarg); - if (rshiftsq < MY_CUBEROOT2*sigma[type]*sigma[type]) - ebond += 4.0*epsilon[type]*sr6*(sr6-1.0) + epsilon[type]; + ebond = -0.5 * k[type] * r0sq * log(rlogarg); + if (rshiftsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) + ebond += 4.0 * epsilon[type] * sr6 * (sr6 - 1.0) + epsilon[type]; } // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -131,15 +130,15 @@ void BondFENEExpand::compute(int eflag, int vflag) void BondFENEExpand::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(k,n+1,"bond:k"); - memory->create(r0,n+1,"bond:r0"); - memory->create(epsilon,n+1,"bond:epsilon"); - memory->create(sigma,n+1,"bond:sigma"); - memory->create(shift,n+1,"bond:shift"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(k, np1, "bond:k"); + memory->create(r0, np1, "bond:r0"); + memory->create(epsilon, np1, "bond:epsilon"); + memory->create(sigma, np1, "bond:sigma"); + memory->create(shift, np1, "bond:shift"); + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -148,17 +147,17 @@ void BondFENEExpand::allocate() void BondFENEExpand::coeff(int narg, char **arg) { - if (narg != 6) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 6) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double r0_one = utils::numeric(FLERR,arg[2],false,lmp); - double epsilon_one = utils::numeric(FLERR,arg[3],false,lmp); - double sigma_one = utils::numeric(FLERR,arg[4],false,lmp); - double shift_one = utils::numeric(FLERR,arg[5],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double r0_one = utils::numeric(FLERR, arg[2], false, lmp); + double epsilon_one = utils::numeric(FLERR, arg[3], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[4], false, lmp); + double shift_one = utils::numeric(FLERR, arg[5], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -171,7 +170,7 @@ void BondFENEExpand::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -182,10 +181,9 @@ void BondFENEExpand::init_style() { // special bonds should be 0 1 1 - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || - force->special_lj[3] != 1.0) { + if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { if (comm->me == 0) - error->warning(FLERR,"Use special bonds = 0,1,1 with bond style fene/expand"); + error->warning(FLERR, "Use special bonds = 0,1,1 with bond style fene/expand"); } } @@ -193,7 +191,7 @@ void BondFENEExpand::init_style() double BondFENEExpand::equilibrium_distance(int i) { - return 0.97*sigma[i] + shift[i]; + return 0.97 * sigma[i] + shift[i]; } /* ---------------------------------------------------------------------- @@ -202,11 +200,11 @@ double BondFENEExpand::equilibrium_distance(int i) void BondFENEExpand::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&epsilon[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&sigma[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&shift[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&epsilon[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&sigma[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&shift[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -218,17 +216,17 @@ void BondFENEExpand::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&epsilon[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&sigma[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&shift[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &epsilon[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &sigma[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &shift[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&epsilon[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&sigma[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&shift[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&epsilon[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&sigma[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&shift[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -240,39 +238,37 @@ void BondFENEExpand::read_restart(FILE *fp) void BondFENEExpand::write_data(FILE *fp) { for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g %g %g %g\n",i,k[i],r0[i],epsilon[i],sigma[i],shift[i]); + fprintf(fp, "%d %g %g %g %g %g\n", i, k[i], r0[i], epsilon[i], sigma[i], shift[i]); } /* ---------------------------------------------------------------------- */ -double BondFENEExpand::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondFENEExpand::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { double r = sqrt(rsq); double rshift = r - shift[type]; - double rshiftsq = rshift*rshift; + double rshiftsq = rshift * rshift; double r0sq = r0[type] * r0[type]; - double rlogarg = 1.0 - rshiftsq/r0sq; + double rlogarg = 1.0 - rshiftsq / r0sq; // if r -> r0, then rlogarg < 0.0 which is an error // issue a warning and reset rlogarg = epsilon // if r > 2*r0 something serious is wrong, abort if (rlogarg < 0.1) { - error->warning(FLERR,"FENE bond too long: {} {:.8}", - update->ntimestep,sqrt(rsq)); - if (rlogarg <= -3.0) error->one(FLERR,"Bad FENE bond"); + error->warning(FLERR, "FENE bond too long: {} {:.8}", update->ntimestep, sqrt(rsq)); + if (rlogarg <= -3.0) error->one(FLERR, "Bad FENE bond"); rlogarg = 0.1; } - double eng = -0.5 * k[type]*r0sq*log(rlogarg); - fforce = -k[type]*rshift/rlogarg/r; - if (rshiftsq < MY_CUBEROOT2*sigma[type]*sigma[type]) { - double sr2,sr6; - sr2 = sigma[type]*sigma[type]/rshiftsq; - sr6 = sr2*sr2*sr2; - eng += 4.0*epsilon[type]*sr6*(sr6-1.0) + epsilon[type]; - fforce += 48.0*epsilon[type]*sr6*(sr6-0.5)/rshift/r; + double eng = -0.5 * k[type] * r0sq * log(rlogarg); + fforce = -k[type] * rshift / rlogarg / r; + if (rshiftsq < MY_CUBEROOT2 * sigma[type] * sigma[type]) { + double sr2, sr6; + sr2 = sigma[type] * sigma[type] / rshiftsq; + sr6 = sr2 * sr2 * sr2; + eng += 4.0 * epsilon[type] * sr6 * (sr6 - 1.0) + epsilon[type]; + fforce += 48.0 * epsilon[type] * sr6 * (sr6 - 0.5) / rshift / r; } return eng; diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 6ebd213a7f..cde62f1570 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class BondFENEExpand : public Bond { public: - BondFENEExpand(class LAMMPS *lmp) : Bond(lmp) {} + BondFENEExpand(class LAMMPS *_lmp) : Bond(_lmp) {} ~BondFENEExpand() override; void compute(int, int) override; void coeff(int, char **) override; diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp index f6e0a25606..adf3f91044 100644 --- a/src/MOLECULE/bond_gromos.cpp +++ b/src/MOLECULE/bond_gromos.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,20 +17,20 @@ #include "bond_gromos.h" -#include #include "atom.h" -#include "neighbor.h" #include "comm.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondGromos::BondGromos(LAMMPS *lmp) : Bond(lmp) +BondGromos::BondGromos(LAMMPS *_lmp) : Bond(_lmp) { reinitflag = 1; } @@ -51,11 +50,11 @@ BondGromos::~BondGromos() void BondGromos::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; ebond = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -73,30 +72,30 @@ void BondGromos::compute(int eflag, int vflag) dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - const double rsq = delx*delx + dely*dely + delz*delz; - const double dr = rsq - r0[type]*r0[type]; - const double kdr = k[type]*dr; + const double rsq = delx * delx + dely * dely + delz * delz; + const double dr = rsq - r0[type] * r0[type]; + const double kdr = k[type] * dr; // force & energy fbond = -4.0 * kdr; - if (eflag) ebond = kdr*dr; + if (eflag) ebond = kdr * dr; // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -105,13 +104,13 @@ void BondGromos::compute(int eflag, int vflag) void BondGromos::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(k,n+1,"bond:k"); - memory->create(r0,n+1,"bond:r0"); + memory->create(k, np1, "bond:k"); + memory->create(r0, np1, "bond:r0"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -120,14 +119,14 @@ void BondGromos::allocate() void BondGromos::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double r0_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double r0_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -137,7 +136,7 @@ void BondGromos::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -155,8 +154,8 @@ double BondGromos::equilibrium_distance(int i) void BondGromos::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -168,11 +167,11 @@ void BondGromos::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -183,18 +182,16 @@ void BondGromos::read_restart(FILE *fp) void BondGromos::write_data(FILE *fp) { - for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g\n",i,k[i],r0[i]); + for (int i = 1; i <= atom->nbondtypes; i++) fprintf(fp, "%d %g %g\n", i, k[i], r0[i]); } /* ---------------------------------------------------------------------- */ -double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { - double dr = rsq - r0[type]*r0[type]; - fforce = -4.0*k[type] * dr; - return k[type]*dr*dr; + double dr = rsq - r0[type] * r0[type]; + fforce = -4.0 * k[type] * dr; + return k[type] * dr * dr; } /* ---------------------------------------------------------------------- @@ -203,7 +200,7 @@ double BondGromos::single(int type, double rsq, int /*i*/, int /*j*/, void *BondGromos::extract(const char *str, int &dim) { dim = 1; - if (strcmp(str,"kappa")==0) return (void*) k; - if (strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str, "kappa") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; return nullptr; } diff --git a/src/MOLECULE/bond_harmonic.cpp b/src/MOLECULE/bond_harmonic.cpp index 32988d8d0a..cff766aa3b 100644 --- a/src/MOLECULE/bond_harmonic.cpp +++ b/src/MOLECULE/bond_harmonic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,21 +13,21 @@ #include "bond_harmonic.h" -#include -#include #include "atom.h" -#include "neighbor.h" #include "comm.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondHarmonic::BondHarmonic(LAMMPS *lmp) : Bond(lmp) +BondHarmonic::BondHarmonic(LAMMPS *_lmp) : Bond(_lmp) { reinitflag = 1; } @@ -48,12 +47,12 @@ BondHarmonic::~BondHarmonic() void BondHarmonic::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; - double rsq,r,dr,rk; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; + double rsq, r, dr, rk; ebond = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -71,33 +70,35 @@ void BondHarmonic::compute(int eflag, int vflag) dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; r = sqrt(rsq); dr = r - r0[type]; rk = k[type] * dr; // force & energy - if (r > 0.0) fbond = -2.0*rk/r; - else fbond = 0.0; + if (r > 0.0) + fbond = -2.0 * rk / r; + else + fbond = 0.0; - if (eflag) ebond = rk*dr; + if (eflag) ebond = rk * dr; // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -106,13 +107,13 @@ void BondHarmonic::compute(int eflag, int vflag) void BondHarmonic::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(k,n+1,"bond:k"); - memory->create(r0,n+1,"bond:r0"); + memory->create(k, np1, "bond:k"); + memory->create(r0, np1, "bond:r0"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -121,14 +122,14 @@ void BondHarmonic::allocate() void BondHarmonic::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double r0_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double r0_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -138,7 +139,7 @@ void BondHarmonic::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -156,8 +157,8 @@ double BondHarmonic::equilibrium_distance(int i) void BondHarmonic::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -169,11 +170,11 @@ void BondHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -184,21 +185,19 @@ void BondHarmonic::read_restart(FILE *fp) void BondHarmonic::write_data(FILE *fp) { - for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g\n",i,k[i],r0[i]); + for (int i = 1; i <= atom->nbondtypes; i++) fprintf(fp, "%d %g %g\n", i, k[i], r0[i]); } /* ---------------------------------------------------------------------- */ -double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { double r = sqrt(rsq); double dr = r - r0[type]; double rk = k[type] * dr; fforce = 0; - if (r > 0.0) fforce = -2.0*rk/r; - return rk*dr; + if (r > 0.0) fforce = -2.0 * rk / r; + return rk * dr; } /* ---------------------------------------------------------------------- @@ -207,9 +206,7 @@ double BondHarmonic::single(int type, double rsq, int /*i*/, int /*j*/, void *BondHarmonic::extract(const char *str, int &dim) { dim = 1; - if (strcmp(str,"kappa")==0) return (void*) k; - if (strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str, "kappa") == 0) return (void *) k; + if (strcmp(str, "r0") == 0) return (void *) r0; return nullptr; } - - diff --git a/src/MOLECULE/bond_morse.cpp b/src/MOLECULE/bond_morse.cpp index 6175ed27cf..3dd6ed52eb 100644 --- a/src/MOLECULE/bond_morse.cpp +++ b/src/MOLECULE/bond_morse.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -18,21 +17,20 @@ #include "bond_morse.h" -#include -#include #include "atom.h" -#include "neighbor.h" #include "comm.h" +#include "error.h" #include "force.h" #include "memory.h" -#include "error.h" - +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondMorse::BondMorse(LAMMPS *lmp) : Bond(lmp) {} +BondMorse::BondMorse(LAMMPS *_lmp) : Bond(_lmp) {} /* ---------------------------------------------------------------------- */ @@ -50,12 +48,12 @@ BondMorse::~BondMorse() void BondMorse::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; - double rsq,r,dr,ralpha; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; + double rsq, r, dr, ralpha; ebond = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -73,33 +71,35 @@ void BondMorse::compute(int eflag, int vflag) dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; r = sqrt(rsq); dr = r - r0[type]; - ralpha = exp(-alpha[type]*dr); + ralpha = exp(-alpha[type] * dr); // force & energy - if (r > 0.0) fbond = -2.0*d0[type]*alpha[type]*(1-ralpha)*ralpha/r; - else fbond = 0.0; + if (r > 0.0) + fbond = -2.0 * d0[type] * alpha[type] * (1 - ralpha) * ralpha / r; + else + fbond = 0.0; - if (eflag) ebond = d0[type]*(1-ralpha)*(1-ralpha); + if (eflag) ebond = d0[type] * (1 - ralpha) * (1 - ralpha); // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -108,13 +108,13 @@ void BondMorse::compute(int eflag, int vflag) void BondMorse::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(d0,n+1,"bond:d0"); - memory->create(alpha,n+1,"bond:alpha"); - memory->create(r0,n+1,"bond:r0"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(d0, np1, "bond:d0"); + memory->create(alpha, np1, "bond:alpha"); + memory->create(r0, np1, "bond:r0"); + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -123,15 +123,15 @@ void BondMorse::allocate() void BondMorse::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 4) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double d0_one = utils::numeric(FLERR,arg[1],false,lmp); - double alpha_one = utils::numeric(FLERR,arg[2],false,lmp); - double r0_one = utils::numeric(FLERR,arg[3],false,lmp); + double d0_one = utils::numeric(FLERR, arg[1], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[2], false, lmp); + double r0_one = utils::numeric(FLERR, arg[3], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -142,7 +142,7 @@ void BondMorse::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -160,9 +160,9 @@ double BondMorse::equilibrium_distance(int i) void BondMorse::write_restart(FILE *fp) { - fwrite(&d0[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&alpha[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&d0[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&alpha[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&r0[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -174,13 +174,13 @@ void BondMorse::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&d0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&alpha[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &d0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &alpha[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&d0[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&alpha[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&d0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&alpha[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -192,20 +192,19 @@ void BondMorse::read_restart(FILE *fp) void BondMorse::write_data(FILE *fp) { for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g %g\n",i,d0[i],alpha[i],r0[i]); + fprintf(fp, "%d %g %g %g\n", i, d0[i], alpha[i], r0[i]); } /* ---------------------------------------------------------------------- */ -double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { double r = sqrt(rsq); double dr = r - r0[type]; - double ralpha = exp(-alpha[type]*dr); + double ralpha = exp(-alpha[type] * dr); fforce = 0; - if (r > 0.0) fforce = -2.0*d0[type]*alpha[type]*(1-ralpha)*ralpha/r; - return d0[type]*(1-ralpha)*(1-ralpha); + if (r > 0.0) fforce = -2.0 * d0[type] * alpha[type] * (1 - ralpha) * ralpha / r; + return d0[type] * (1 - ralpha) * (1 - ralpha); } /* ---------------------------------------------------------------------- */ @@ -213,6 +212,6 @@ double BondMorse::single(int type, double rsq, int /*i*/, int /*j*/, void *BondMorse::extract(const char *str, int &dim) { dim = 1; - if (strcmp(str,"r0")==0) return (void*) r0; + if (strcmp(str, "r0") == 0) return (void *) r0; return nullptr; } diff --git a/src/MOLECULE/bond_quartic.cpp b/src/MOLECULE/bond_quartic.cpp index 30fd460dcc..b0028c05e9 100644 --- a/src/MOLECULE/bond_quartic.cpp +++ b/src/MOLECULE/bond_quartic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,21 +21,22 @@ #include "comm.h" #include "error.h" #include "force.h" +#include "math_const.h" #include "memory.h" #include "neighbor.h" #include "pair.h" #include -#include "math_const.h" - using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::MY_CUBEROOT2; /* ---------------------------------------------------------------------- */ -BondQuartic::BondQuartic(LAMMPS *lmp) : Bond(lmp), k(nullptr), - b1(nullptr), b2(nullptr), rc(nullptr), u0(nullptr) {} +BondQuartic::BondQuartic(LAMMPS *_lmp) : + Bond(_lmp), k(nullptr), b1(nullptr), b2(nullptr), rc(nullptr), u0(nullptr) +{ +} /* ---------------------------------------------------------------------- */ @@ -56,17 +56,16 @@ BondQuartic::~BondQuartic() void BondQuartic::compute(int eflag, int vflag) { - int i1,i2,n,m,type,itype,jtype; - double delx,dely,delz,ebond,fbond,evdwl,fpair; - double r,rsq,dr,r2,ra,rb,sr2,sr6; + int i1, i2, n, m, type, itype, jtype; + double delx, dely, delz, ebond, fbond, evdwl, fpair; + double r, rsq, dr, r2, ra, rb, sr2, sr6; ebond = evdwl = sr6 = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); // insure pair->ev_tally() will use 1-4 virial contribution - if (vflag_global == VIRIAL_FDOTR) - force->pair->vflag_either = force->pair->vflag_global = 1; + if (vflag_global == VIRIAL_FDOTR) force->pair->vflag_either = force->pair->vflag_global = 1; double **cutsq = force->pair->cutsq; double **x = atom->x; @@ -90,7 +89,7 @@ void BondQuartic::compute(int eflag, int vflag) dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; // if bond breaks, set type to 0 // both in temporary bondlist and permanent bond_type @@ -98,15 +97,13 @@ void BondQuartic::compute(int eflag, int vflag) // negate bond_type twice if other atom stores it // if other proc owns 2nd atom, other proc will also break bond - if (rsq > rc[type]*rc[type]) { + if (rsq > rc[type] * rc[type]) { bondlist[n][2] = 0; for (m = 0; m < atom->num_bond[i1]; m++) - if (atom->bond_atom[i1][m] == atom->tag[i2]) - atom->bond_type[i1][m] = 0; + if (atom->bond_atom[i1][m] == atom->tag[i2]) atom->bond_type[i1][m] = 0; if (i2 < atom->nlocal) for (m = 0; m < atom->num_bond[i2]; m++) - if (atom->bond_atom[i2][m] == atom->tag[i1]) - atom->bond_type[i2][m] = 0; + if (atom->bond_atom[i2][m] == atom->tag[i1]) atom->bond_type[i2][m] = 0; continue; } @@ -116,37 +113,37 @@ void BondQuartic::compute(int eflag, int vflag) r = sqrt(rsq); dr = r - rc[type]; - r2 = dr*dr; + r2 = dr * dr; ra = dr - b1[type]; rb = dr - b2[type]; - fbond = -k[type]/r * (r2*(ra+rb) + 2.0*dr*ra*rb); + fbond = -k[type] / r * (r2 * (ra + rb) + 2.0 * dr * ra * rb); if (rsq < MY_CUBEROOT2) { - sr2 = 1.0/rsq; - sr6 = sr2*sr2*sr2; - fbond += 48.0*sr6*(sr6-0.5)/rsq; + sr2 = 1.0 / rsq; + sr6 = sr2 * sr2 * sr2; + fbond += 48.0 * sr6 * (sr6 - 0.5) / rsq; } if (eflag) { - ebond = k[type]*r2*ra*rb + u0[type]; - if (rsq < MY_CUBEROOT2) ebond += 4.0*sr6*(sr6-1.0) + 1.0; + ebond = k[type] * r2 * ra * rb + u0[type]; + if (rsq < MY_CUBEROOT2) ebond += 4.0 * sr6 * (sr6 - 1.0) + 1.0; } // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); // subtract out pairwise contribution from 2 atoms via pair->single() // required since special_bond = 1,1,1 @@ -156,22 +153,22 @@ void BondQuartic::compute(int eflag, int vflag) jtype = atom->type[i2]; if (rsq < cutsq[itype][jtype]) { - evdwl = -force->pair->single(i1,i2,itype,jtype,rsq,1.0,1.0,fpair); + evdwl = -force->pair->single(i1, i2, itype, jtype, rsq, 1.0, 1.0, fpair); fpair = -fpair; if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fpair; - f[i1][1] += dely*fpair; - f[i1][2] += delz*fpair; + f[i1][0] += delx * fpair; + f[i1][1] += dely * fpair; + f[i1][2] += delz * fpair; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fpair; - f[i2][1] -= dely*fpair; - f[i2][2] -= delz*fpair; + f[i2][0] -= delx * fpair; + f[i2][1] -= dely * fpair; + f[i2][2] -= delz * fpair; } - if (evflag) force->pair->ev_tally(i1,i2,nlocal,newton_bond, - evdwl,0.0,fpair,delx,dely,delz); + if (evflag) + force->pair->ev_tally(i1, i2, nlocal, newton_bond, evdwl, 0.0, fpair, delx, dely, delz); } } } @@ -181,16 +178,16 @@ void BondQuartic::compute(int eflag, int vflag) void BondQuartic::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(k,n+1,"bond:k"); - memory->create(b1,n+1,"bond:b1"); - memory->create(b2,n+1,"bond:b2"); - memory->create(rc,n+1,"bond:rc"); - memory->create(u0,n+1,"bond:u0"); + memory->create(k, np1, "bond:k"); + memory->create(b1, np1, "bond:b1"); + memory->create(b2, np1, "bond:b2"); + memory->create(rc, np1, "bond:rc"); + memory->create(u0, np1, "bond:u0"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -199,17 +196,17 @@ void BondQuartic::allocate() void BondQuartic::coeff(int narg, char **arg) { - if (narg != 6) error->all(FLERR,"Incorrect args for bond coefficients"); + if (narg != 6) error->all(FLERR, "Incorrect args for bond coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double b1_one = utils::numeric(FLERR,arg[2],false,lmp); - double b2_one = utils::numeric(FLERR,arg[3],false,lmp); - double rc_one = utils::numeric(FLERR,arg[4],false,lmp); - double u0_one = utils::numeric(FLERR,arg[5],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double b1_one = utils::numeric(FLERR, arg[2], false, lmp); + double b2_one = utils::numeric(FLERR, arg[3], false, lmp); + double rc_one = utils::numeric(FLERR, arg[4], false, lmp); + double u0_one = utils::numeric(FLERR, arg[5], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -222,7 +219,7 @@ void BondQuartic::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- @@ -232,19 +229,16 @@ void BondQuartic::coeff(int narg, char **arg) void BondQuartic::init_style() { if (force->pair == nullptr || force->pair->single_enable == 0) - error->all(FLERR,"Pair style does not support bond_style quartic"); + error->all(FLERR, "Pair style does not support bond_style quartic"); if (force->angle || force->dihedral || force->improper) - error->all(FLERR, - "Bond style quartic cannot be used with 3,4-body interactions"); + error->all(FLERR, "Bond style quartic cannot be used with 3,4-body interactions"); if (atom->molecular == Atom::TEMPLATE) - error->all(FLERR, - "Bond style quartic cannot be used with atom style template"); + error->all(FLERR, "Bond style quartic cannot be used with atom style template"); // special bonds must be 1 1 1 - if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || - force->special_lj[3] != 1.0) - error->all(FLERR,"Bond style quartic requires special_bonds = 1,1,1"); + if (force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) + error->all(FLERR, "Bond style quartic requires special_bonds = 1,1,1"); } /* ---------------------------------------------------------------------- @@ -262,11 +256,11 @@ double BondQuartic::equilibrium_distance(int /*i*/) void BondQuartic::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&b1[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&b2[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&rc[1],sizeof(double),atom->nbondtypes,fp); - fwrite(&u0[1],sizeof(double),atom->nbondtypes,fp); + fwrite(&k[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&b1[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&b2[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&rc[1], sizeof(double), atom->nbondtypes, fp); + fwrite(&u0[1], sizeof(double), atom->nbondtypes, fp); } /* ---------------------------------------------------------------------- @@ -278,17 +272,17 @@ void BondQuartic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&b1[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&b2[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&rc[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); - utils::sfread(FLERR,&u0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &b1[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &b2[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &rc[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); + utils::sfread(FLERR, &u0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&b1[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&b2[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&rc[1],atom->nbondtypes,MPI_DOUBLE,0,world); - MPI_Bcast(&u0[1],atom->nbondtypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&b1[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&b2[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&rc[1], atom->nbondtypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&u0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1; } @@ -300,15 +294,14 @@ void BondQuartic::read_restart(FILE *fp) void BondQuartic::write_data(FILE *fp) { for (int i = 1; i <= atom->nbondtypes; i++) - fprintf(fp,"%d %g %g %g %g %g\n",i,k[i],b1[i],b2[i],rc[i],u0[i]); + fprintf(fp, "%d %g %g %g %g %g\n", i, k[i], b1[i], b2[i], rc[i], u0[i]); } /* ---------------------------------------------------------------------- */ -double BondQuartic::single(int type, double rsq, int i, int j, - double &fforce) +double BondQuartic::single(int type, double rsq, int i, int j, double &fforce) { - double r,dr,r2,ra,rb,sr2,sr6; + double r, dr, r2, ra, rb, sr2, sr6; if (type <= 0) return 0.0; double eng = 0.0; @@ -321,7 +314,7 @@ double BondQuartic::single(int type, double rsq, int i, int j, if (rsq < force->pair->cutsq[itype][jtype]) { double tmp; - eng = -force->pair->single(i,j,itype,jtype,rsq,1.0,1.0,tmp); + eng = -force->pair->single(i, j, itype, jtype, rsq, 1.0, 1.0, tmp); } // quartic bond @@ -330,18 +323,18 @@ double BondQuartic::single(int type, double rsq, int i, int j, r = sqrt(rsq); dr = r - rc[type]; - r2 = dr*dr; + r2 = dr * dr; ra = dr - b1[type]; rb = dr - b2[type]; - eng += k[type]*r2*ra*rb + u0[type]; - fforce = -k[type]/r * (r2*(ra+rb) + 2.0*dr*ra*rb); + eng += k[type] * r2 * ra * rb + u0[type]; + fforce = -k[type] / r * (r2 * (ra + rb) + 2.0 * dr * ra * rb); if (rsq < MY_CUBEROOT2) { - sr2 = 1.0/rsq; - sr6 = sr2*sr2*sr2; - eng += 4.0*sr6*(sr6-1.0) + 1.0; - fforce += 48.0*sr6*(sr6-0.5)/rsq; + sr2 = 1.0 / rsq; + sr6 = sr2 * sr2 * sr2; + eng += 4.0 * sr6 * (sr6 - 1.0) + 1.0; + fforce += 48.0 * sr6 * (sr6 - 0.5) / rsq; } return eng; diff --git a/src/MOLECULE/bond_table.cpp b/src/MOLECULE/bond_table.cpp index 48d7377682..72e21e5210 100644 --- a/src/MOLECULE/bond_table.cpp +++ b/src/MOLECULE/bond_table.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -32,13 +31,13 @@ using namespace LAMMPS_NS; -enum{NONE,LINEAR,SPLINE}; +enum { NONE, LINEAR, SPLINE }; #define BIGNUM 1.0e300 /* ---------------------------------------------------------------------- */ -BondTable::BondTable(LAMMPS *lmp) : Bond(lmp) +BondTable::BondTable(LAMMPS *_lmp) : Bond(_lmp) { writedata = 0; ntables = 0; @@ -63,13 +62,13 @@ BondTable::~BondTable() void BondTable::compute(int eflag, int vflag) { - int i1,i2,n,type; - double delx,dely,delz,ebond,fbond; - double rsq,r; - double u,mdu; + int i1, i2, n, type; + double delx, dely, delz, ebond, fbond; + double rsq, r; + double u, mdu; ebond = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -87,30 +86,30 @@ void BondTable::compute(int eflag, int vflag) dely = x[i1][1] - x[i2][1]; delz = x[i1][2] - x[i2][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; r = sqrt(rsq); // force & energy - uf_lookup(type,r,u,mdu); - fbond = mdu/r; + uf_lookup(type, r, u, mdu); + fbond = mdu / r; ebond = u; // apply force to each of 2 atoms if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fbond; - f[i1][1] += dely*fbond; - f[i1][2] += delz*fbond; + f[i1][0] += delx * fbond; + f[i1][1] += dely * fbond; + f[i1][2] += delz * fbond; } if (newton_bond || i2 < nlocal) { - f[i2][0] -= delx*fbond; - f[i2][1] -= dely*fbond; - f[i2][2] -= delz*fbond; + f[i2][0] -= delx * fbond; + f[i2][1] -= dely * fbond; + f[i2][2] -= delz * fbond; } - if (evflag) ev_tally(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz); + if (evflag) ev_tally(i1, i2, nlocal, newton_bond, ebond, fbond, delx, dely, delz); } } @@ -119,30 +118,32 @@ void BondTable::compute(int eflag, int vflag) void BondTable::allocate() { allocated = 1; - int n = atom->nbondtypes; + const int np1 = atom->nbondtypes + 1; - memory->create(tabindex,n+1,"bond:tabindex"); - memory->create(r0,n+1,"bond:r0"); - memory->create(setflag,n+1,"bond:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(tabindex, np1, "bond:tabindex"); + memory->create(r0, np1, "bond:r0"); + memory->create(setflag, np1, "bond:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } - /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ void BondTable::settings(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal bond_style command"); + if (narg != 2) error->all(FLERR, "Illegal bond_style command"); tabstyle = NONE; - if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; - else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; - else error->all(FLERR,"Unknown table style in bond style table"); + if (strcmp(arg[0], "linear") == 0) + tabstyle = LINEAR; + else if (strcmp(arg[0], "spline") == 0) + tabstyle = SPLINE; + else + error->all(FLERR, "Unknown table style in bond style table"); - tablength = utils::inumeric(FLERR,arg[1],false,lmp); - if (tablength < 2) error->all(FLERR,"Illegal number of bond table entries"); + tablength = utils::inumeric(FLERR, arg[1], false, lmp); + if (tablength < 2) error->all(FLERR, "Illegal number of bond table entries"); // delete old tables, since cannot just change settings @@ -150,8 +151,8 @@ void BondTable::settings(int narg, char **arg) memory->sfree(tables); if (allocated) { - memory->destroy(setflag); - memory->destroy(tabindex); + memory->destroy(setflag); + memory->destroy(tabindex); } allocated = 0; @@ -165,28 +166,27 @@ void BondTable::settings(int narg, char **arg) void BondTable::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Illegal bond_coeff command"); + if (narg != 3) error->all(FLERR, "Illegal bond_coeff command"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"bond:tables"); + MPI_Comm_rank(world, &me); + tables = (Table *) memory->srealloc(tables, (ntables + 1) * sizeof(Table), "bond:tables"); Table *tb = &tables[ntables]; null_table(tb); - if (me == 0) read_table(tb,arg[1],arg[2]); + if (me == 0) read_table(tb, arg[1], arg[2]); bcast_table(tb); // error check on table parameters - if (tb->ninput <= 1) error->one(FLERR,"Invalid bond table length"); + if (tb->ninput <= 1) error->one(FLERR, "Invalid bond table length"); tb->lo = tb->rfile[0]; - tb->hi = tb->rfile[tb->ninput-1]; - if (tb->lo >= tb->hi) error->all(FLERR,"Bond table values are not increasing"); + tb->hi = tb->rfile[tb->ninput - 1]; + if (tb->lo >= tb->hi) error->all(FLERR, "Bond table values are not increasing"); // spline read-in and compute r,e,f vectors within table @@ -204,7 +204,7 @@ void BondTable::coeff(int narg, char **arg) } ntables++; - if (count == 0) error->all(FLERR,"Illegal bond_coeff command"); + if (count == 0) error->all(FLERR, "Illegal bond_coeff command"); } /* ---------------------------------------------------------------------- @@ -242,8 +242,8 @@ void BondTable::read_restart(FILE *fp) void BondTable::write_restart_settings(FILE *fp) { - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); + fwrite(&tabstyle, sizeof(int), 1, fp); + fwrite(&tablength, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -253,23 +253,22 @@ void BondTable::write_restart_settings(FILE *fp) void BondTable::read_restart_settings(FILE *fp) { if (comm->me == 0) { - utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,nullptr,error); - utils::sfread(FLERR,&tablength,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &tabstyle, sizeof(int), 1, fp, nullptr, error); + utils::sfread(FLERR, &tablength, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); + MPI_Bcast(&tabstyle, 1, MPI_INT, 0, world); + MPI_Bcast(&tablength, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- */ -double BondTable::single(int type, double rsq, int /*i*/, int /*j*/, - double &fforce) +double BondTable::single(int type, double rsq, int /*i*/, int /*j*/, double &fforce) { double r = sqrt(rsq); double u; double mdu; - uf_lookup(type,r,u,mdu); - fforce = mdu/r; + uf_lookup(type, r, u, mdu); + fforce = mdu / r; return u; } @@ -311,20 +310,18 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) TableFileReader reader(lmp, file, "bond"); double emin = BIGNUM; - char * line = reader.find_section_start(keyword); + char *line = reader.find_section_start(keyword); - if (!line) { - error->one(FLERR,"Did not find keyword in table file"); - } + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } // read args on 2nd line of section // allocate table arrays for file values line = reader.next_line(); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"bond:rfile"); - memory->create(tb->efile,tb->ninput,"bond:efile"); - memory->create(tb->ffile,tb->ninput,"bond:ffile"); + param_extract(tb, line); + memory->create(tb->rfile, tb->ninput, "bond:rfile"); + memory->create(tb->efile, tb->ninput, "bond:efile"); + memory->create(tb->ffile, tb->ninput, "bond:ffile"); // read r,e,f table values from file @@ -359,33 +356,37 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) // skip two end points since do not have surrounding secants // inflection point is where curvature changes sign - double r,e,f,rprev,rnext,eprev,enext,fleft,fright; + double r, e, f, rprev, rnext, eprev, enext, fleft, fright; int ferror = 0; - for (int i = 1; i < tb->ninput-1; i++) { + for (int i = 1; i < tb->ninput - 1; i++) { r = tb->rfile[i]; - rprev = tb->rfile[i-1]; - rnext = tb->rfile[i+1]; + rprev = tb->rfile[i - 1]; + rnext = tb->rfile[i + 1]; e = tb->efile[i]; - eprev = tb->efile[i-1]; - enext = tb->efile[i+1]; + eprev = tb->efile[i - 1]; + enext = tb->efile[i + 1]; f = tb->ffile[i]; - fleft = - (e-eprev) / (r-rprev); - fright = - (enext-e) / (rnext-r); + fleft = -(e - eprev) / (r - rprev); + fright = -(enext - e) / (rnext - r); if (f < fleft && f < fright) ferror++; if (f > fleft && f > fright) ferror++; } if (ferror) { - error->warning(FLERR, "{} of {} force values in table are inconsistent with -dE/dr.\n" - "WARNING: Should only be flagged at inflection points",ferror,tb->ninput); + error->warning(FLERR, + "{} of {} force values in table are inconsistent with -dE/dr.\n" + "WARNING: Should only be flagged at inflection points", + ferror, tb->ninput); } // warn if data was read incompletely, e.g. columns were missing if (cerror) { - error->warning(FLERR, "{} of {} lines in table were incomplete or could not be" - " parsed completely",cerror,tb->ninput); + error->warning(FLERR, + "{} of {} lines in table were incomplete or could not be" + " parsed completely", + cerror, tb->ninput); } } @@ -396,23 +397,22 @@ void BondTable::read_table(Table *tb, char *file, char *keyword) void BondTable::spline_table(Table *tb) { - memory->create(tb->e2file,tb->ninput,"bond:e2file"); - memory->create(tb->f2file,tb->ninput,"bond:f2file"); + memory->create(tb->e2file, tb->ninput, "bond:e2file"); + memory->create(tb->f2file, tb->ninput, "bond:f2file"); - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); + double ep0 = -tb->ffile[0]; + double epn = -tb->ffile[tb->ninput - 1]; + spline(tb->rfile, tb->efile, tb->ninput, ep0, epn, tb->e2file); if (tb->fpflag == 0) { tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); + tb->fphi = (tb->ffile[tb->ninput - 1] - tb->ffile[tb->ninput - 2]) / + (tb->rfile[tb->ninput - 1] - tb->rfile[tb->ninput - 2]); } double fp0 = tb->fplo; double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); - + spline(tb->rfile, tb->ffile, tb->ninput, fp0, fpn, tb->f2file); } /* ---------------------------------------------------------------------- @@ -422,45 +422,45 @@ void BondTable::spline_table(Table *tb) void BondTable::compute_table(Table *tb) { // delta = table spacing for N-1 bins - int tlm1 = tablength-1; + int tlm1 = tablength - 1; - tb->delta = (tb->hi - tb->lo)/ tlm1; - tb->invdelta = 1.0/tb->delta; - tb->deltasq6 = tb->delta*tb->delta / 6.0; + tb->delta = (tb->hi - tb->lo) / tlm1; + tb->invdelta = 1.0 / tb->delta; + tb->deltasq6 = tb->delta * tb->delta / 6.0; // N-1 evenly spaced bins in r from min to max // r,e,f = value at lower edge of bin // de,df values = delta values of e,f // r,e,f are N in length so de,df arrays can compute difference - memory->create(tb->r,tablength,"bond:r"); - memory->create(tb->e,tablength,"bond:e"); - memory->create(tb->de,tablength,"bond:de"); - memory->create(tb->f,tablength,"bond:f"); - memory->create(tb->df,tablength,"bond:df"); - memory->create(tb->e2,tablength,"bond:e2"); - memory->create(tb->f2,tablength,"bond:f2"); + memory->create(tb->r, tablength, "bond:r"); + memory->create(tb->e, tablength, "bond:e"); + memory->create(tb->de, tablength, "bond:de"); + memory->create(tb->f, tablength, "bond:f"); + memory->create(tb->df, tablength, "bond:df"); + memory->create(tb->e2, tablength, "bond:e2"); + memory->create(tb->f2, tablength, "bond:f2"); double a; for (int i = 0; i < tablength; i++) { - a = tb->lo + i*tb->delta; + a = tb->lo + i * tb->delta; tb->r[i] = a; - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,a); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,a); + tb->e[i] = splint(tb->rfile, tb->efile, tb->e2file, tb->ninput, a); + tb->f[i] = splint(tb->rfile, tb->ffile, tb->f2file, tb->ninput, a); } for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; + tb->de[i] = tb->e[i + 1] - tb->e[i]; + tb->df[i] = tb->f[i + 1] - tb->f[i]; } // get final elements from linear extrapolation - tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2]; - tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2]; + tb->de[tlm1] = 2.0 * tb->de[tlm1 - 1] - tb->de[tlm1 - 2]; + tb->df[tlm1] = 2.0 * tb->df[tlm1 - 1] - tb->df[tlm1 - 2]; - double ep0 = - tb->f[0]; - double epn = - tb->f[tlm1]; - spline(tb->r,tb->e,tablength,ep0,epn,tb->e2); - spline(tb->r,tb->f,tablength,tb->fplo,tb->fphi,tb->f2); + double ep0 = -tb->f[0]; + double epn = -tb->f[tlm1]; + spline(tb->r, tb->e, tablength, ep0, epn, tb->e2); + spline(tb->r, tb->f, tablength, tb->fplo, tb->fphi, tb->f2); } /* ---------------------------------------------------------------------- @@ -490,14 +490,14 @@ void BondTable::param_extract(Table *tb, char *line) } else if (word == "EQ") { tb->r0 = values.next_double(); } else { - error->one(FLERR,"Invalid keyword in bond table parameters"); + error->one(FLERR, "Invalid keyword in bond table parameters"); } } - } catch(TokenizerException &e) { + } catch (TokenizerException &e) { error->one(FLERR, e.what()); } - if (tb->ninput == 0) error->one(FLERR,"Bond table parameters did not set N"); + if (tb->ninput == 0) error->one(FLERR, "Bond table parameters did not set N"); } /* ---------------------------------------------------------------------- @@ -508,25 +508,25 @@ void BondTable::param_extract(Table *tb, char *line) void BondTable::bcast_table(Table *tb) { - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - MPI_Bcast(&tb->r0,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); + MPI_Bcast(&tb->r0, 1, MPI_DOUBLE, 0, world); int me; - MPI_Comm_rank(world,&me); + MPI_Comm_rank(world, &me); if (me > 0) { - memory->create(tb->rfile,tb->ninput,"angle:rfile"); - memory->create(tb->efile,tb->ninput,"angle:efile"); - memory->create(tb->ffile,tb->ninput,"angle:ffile"); + memory->create(tb->rfile, tb->ninput, "angle:rfile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); } - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->rfile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->ffile, tb->ninput, MPI_DOUBLE, 0, world); - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); + MPI_Bcast(&tb->fpflag, 1, MPI_INT, 0, world); if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->fplo, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->fphi, 1, MPI_DOUBLE, 0, world); } } @@ -534,54 +534,58 @@ void BondTable::bcast_table(Table *tb) spline and splint routines modified from Numerical Recipes ------------------------------------------------------------------------- */ -void BondTable::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) +void BondTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) { - int i,k; - double p,qn,sig,un; + int i, k; + double p, qn, sig, un; double *u = new double[n]; - if (yp1 > 0.99e300) y2[0] = u[0] = 0.0; + if (yp1 > 0.99e300) + y2[0] = u[0] = 0.0; else { y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); + u[0] = (3.0 / (x[1] - x[0])) * ((y[1] - y[0]) / (x[1] - x[0]) - yp1); } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; + for (i = 1; i < n - 1; i++) { + sig = (x[i] - x[i - 1]) / (x[i + 1] - x[i - 1]); + p = sig * y2[i - 1] + 2.0; + y2[i] = (sig - 1.0) / p; + u[i] = (y[i + 1] - y[i]) / (x[i + 1] - x[i]) - (y[i] - y[i - 1]) / (x[i] - x[i - 1]); + u[i] = (6.0 * u[i] / (x[i + 1] - x[i - 1]) - sig * u[i - 1]) / p; } - if (ypn > 0.99e300) qn = un = 0.0; + if (ypn > 0.99e300) + qn = un = 0.0; else { qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); + un = (3.0 / (x[n - 1] - x[n - 2])) * (ypn - (y[n - 1] - y[n - 2]) / (x[n - 1] - x[n - 2])); } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; + y2[n - 1] = (un - qn * u[n - 2]) / (qn * y2[n - 2] + 1.0); + for (k = n - 2; k >= 0; k--) y2[k] = y2[k] * y2[k + 1] + u[k]; - delete [] u; + delete[] u; } /* ---------------------------------------------------------------------- */ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x) { - int klo,khi,k; - double h,b,a,y; + int klo, khi, k; + double h, b, a, y; klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; + khi = n - 1; + while (khi - klo > 1) { + k = (khi + klo) >> 1; + if (xa[k] > x) + khi = k; + else + klo = k; } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; + h = xa[khi] - xa[klo]; + a = (xa[khi] - x) / h; + b = (x - xa[klo]) / h; + y = a * ya[klo] + b * ya[khi] + + ((a * a * a - a) * y2a[klo] + (b * b * b - b) * y2a[khi]) * (h * h) / 6.0; return y; } @@ -592,30 +596,28 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x) void BondTable::uf_lookup(int type, double x, double &u, double &f) { - if (!std::isfinite(x)) { - error->one(FLERR,"Illegal bond in bond style table"); - } + if (!std::isfinite(x)) { error->one(FLERR, "Illegal bond in bond style table"); } - double fraction,a,b; + double fraction, a, b; const Table *tb = &tables[tabindex[type]]; - const int itable = static_cast ((x - tb->lo) * tb->invdelta); + const int itable = static_cast((x - tb->lo) * tb->invdelta); if (itable < 0) - error->one(FLERR,"Bond length < table inner cutoff: type {} length {:.8}",type,x); + error->one(FLERR, "Bond length < table inner cutoff: type {} length {:.8}", type, x); else if (itable >= tablength) - error->one(FLERR,"Bond length > table outer cutoff: type {} length {:.8}",type,x); + error->one(FLERR, "Bond length > table outer cutoff: type {} length {:.8}", type, x); if (tabstyle == LINEAR) { fraction = (x - tb->r[itable]) * tb->invdelta; - u = tb->e[itable] + fraction*tb->de[itable]; - f = tb->f[itable] + fraction*tb->df[itable]; + u = tb->e[itable] + fraction * tb->de[itable]; + f = tb->f[itable] + fraction * tb->df[itable]; } else if (tabstyle == SPLINE) { fraction = (x - tb->r[itable]) * tb->invdelta; b = (x - tb->r[itable]) * tb->invdelta; a = 1.0 - b; - u = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - f = a * tb->f[itable] + b * tb->f[itable+1] + - ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * tb->deltasq6; + u = a * tb->e[itable] + b * tb->e[itable + 1] + + ((a * a * a - a) * tb->e2[itable] + (b * b * b - b) * tb->e2[itable + 1]) * tb->deltasq6; + f = a * tb->f[itable] + b * tb->f[itable + 1] + + ((a * a * a - a) * tb->f2[itable] + (b * b * b - b) * tb->f2[itable + 1]) * tb->deltasq6; } } diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp index 62a3c30434..ee053f4f12 100644 --- a/src/MOLECULE/dihedral_charmm.cpp +++ b/src/MOLECULE/dihedral_charmm.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -32,13 +31,13 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; -#define TOLERANCE 0.05 +static constexpr double TOLERANCE = 0.05; /* ---------------------------------------------------------------------- */ -DihedralCharmm::DihedralCharmm(LAMMPS *lmp) : Dihedral(lmp) +DihedralCharmm::DihedralCharmm(LAMMPS *_lmp) : Dihedral(_lmp) { weightflag = 0; writedata = 1; @@ -63,19 +62,19 @@ DihedralCharmm::~DihedralCharmm() void DihedralCharmm::compute(int eflag, int vflag) { - int i1,i2,i3,i4,i,m,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double edihedral,f1[3],f2[3],f3[3],f4[3]; - double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,rginv,ra2inv,rb2inv,rabinv; - double df,df1,ddf1,fg,hg,fga,hgb,gaa,gbb; - double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz; - double c,s,p,sx2,sy2,sz2; - int itype,jtype; - double delx,dely,delz,rsq,r2inv,r6inv; - double forcecoul,forcelj,fpair,ecoul,evdwl; + int i1, i2, i3, i4, i, m, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double edihedral, f1[3], f2[3], f3[3], f4[3]; + double ax, ay, az, bx, by, bz, rasq, rbsq, rgsq, rg, rginv, ra2inv, rb2inv, rabinv; + double df, df1, ddf1, fg, hg, fga, hgb, gaa, gbb; + double dtfx, dtfy, dtfz, dtgx, dtgy, dtgz, dthx, dthy, dthz; + double c, s, p, sx2, sy2, sz2; + int itype, jtype; + double delx, dely, delz, rsq, r2inv, r6inv; + double forcecoul, forcelj, fpair, ecoul, evdwl; edihedral = evdwl = ecoul = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); // insure pair->ev_tally() will use 1-4 virial contribution @@ -121,31 +120,30 @@ void DihedralCharmm::compute(int eflag, int vflag) vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2]; - ax = vb1y*vb2zm - vb1z*vb2ym; - ay = vb1z*vb2xm - vb1x*vb2zm; - az = vb1x*vb2ym - vb1y*vb2xm; - bx = vb3y*vb2zm - vb3z*vb2ym; - by = vb3z*vb2xm - vb3x*vb2zm; - bz = vb3x*vb2ym - vb3y*vb2xm; + ax = vb1y * vb2zm - vb1z * vb2ym; + ay = vb1z * vb2xm - vb1x * vb2zm; + az = vb1x * vb2ym - vb1y * vb2xm; + bx = vb3y * vb2zm - vb3z * vb2ym; + by = vb3z * vb2xm - vb3x * vb2zm; + bz = vb3x * vb2ym - vb3y * vb2xm; - rasq = ax*ax + ay*ay + az*az; - rbsq = bx*bx + by*by + bz*bz; - rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm; + rasq = ax * ax + ay * ay + az * az; + rbsq = bx * bx + by * by + bz * bz; + rgsq = vb2xm * vb2xm + vb2ym * vb2ym + vb2zm * vb2zm; rg = sqrt(rgsq); rginv = ra2inv = rb2inv = 0.0; - if (rg > 0) rginv = 1.0/rg; - if (rasq > 0) ra2inv = 1.0/rasq; - if (rbsq > 0) rb2inv = 1.0/rbsq; - rabinv = sqrt(ra2inv*rb2inv); + if (rg > 0) rginv = 1.0 / rg; + if (rasq > 0) ra2inv = 1.0 / rasq; + if (rbsq > 0) rb2inv = 1.0 / rbsq; + rabinv = sqrt(ra2inv * rb2inv); - c = (ax*bx + ay*by + az*bz)*rabinv; - s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z); + c = (ax * bx + ay * by + az * bz) * rabinv; + s = rg * rabinv * (ax * vb3x + ay * vb3y + az * vb3z); // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -155,13 +153,13 @@ void DihedralCharmm::compute(int eflag, int vflag) ddf1 = df1 = 0.0; for (i = 0; i < m; i++) { - ddf1 = p*c - df1*s; - df1 = p*s + df1*c; + ddf1 = p * c - df1 * s; + df1 = p * s + df1 * c; p = ddf1; } - p = p*cos_shift[type] + df1*sin_shift[type]; - df1 = df1*cos_shift[type] - ddf1*sin_shift[type]; + p = p * cos_shift[type] + df1 * sin_shift[type]; + df1 = df1 * cos_shift[type] - ddf1 * sin_shift[type]; df1 *= -m; p += 1.0; @@ -172,40 +170,40 @@ void DihedralCharmm::compute(int eflag, int vflag) if (eflag) edihedral = k[type] * p; - fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm; - hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm; - fga = fg*ra2inv*rginv; - hgb = hg*rb2inv*rginv; - gaa = -ra2inv*rg; - gbb = rb2inv*rg; + fg = vb1x * vb2xm + vb1y * vb2ym + vb1z * vb2zm; + hg = vb3x * vb2xm + vb3y * vb2ym + vb3z * vb2zm; + fga = fg * ra2inv * rginv; + hgb = hg * rb2inv * rginv; + gaa = -ra2inv * rg; + gbb = rb2inv * rg; - dtfx = gaa*ax; - dtfy = gaa*ay; - dtfz = gaa*az; - dtgx = fga*ax - hgb*bx; - dtgy = fga*ay - hgb*by; - dtgz = fga*az - hgb*bz; - dthx = gbb*bx; - dthy = gbb*by; - dthz = gbb*bz; + dtfx = gaa * ax; + dtfy = gaa * ay; + dtfz = gaa * az; + dtgx = fga * ax - hgb * bx; + dtgy = fga * ay - hgb * by; + dtgz = fga * az - hgb * bz; + dthx = gbb * bx; + dthy = gbb * by; + dthz = gbb * bz; df = -k[type] * df1; - sx2 = df*dtgx; - sy2 = df*dtgy; - sz2 = df*dtgz; + sx2 = df * dtgx; + sy2 = df * dtgy; + sz2 = df * dtgz; - f1[0] = df*dtfx; - f1[1] = df*dtfy; - f1[2] = df*dtfz; + f1[0] = df * dtfx; + f1[1] = df * dtfy; + f1[2] = df * dtfz; f2[0] = sx2 - f1[0]; f2[1] = sy2 - f1[1]; f2[2] = sz2 - f1[2]; - f4[0] = df*dthx; - f4[1] = df*dthy; - f4[2] = df*dthz; + f4[0] = df * dthx; + f4[1] = df * dthy; + f4[2] = df * dthz; f3[0] = -sx2 - f4[0]; f3[1] = -sy2 - f4[1]; @@ -238,8 +236,8 @@ void DihedralCharmm::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); // 1-4 LJ and Coulomb interactions // tally energy/virial in pair, using newton_bond as newton flag @@ -251,34 +249,36 @@ void DihedralCharmm::compute(int eflag, int vflag) delx = x[i1][0] - x[i4][0]; dely = x[i1][1] - x[i4][1]; delz = x[i1][2] - x[i4][2]; - rsq = delx*delx + dely*dely + delz*delz; - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; + rsq = delx * delx + dely * dely + delz * delz; + r2inv = 1.0 / rsq; + r6inv = r2inv * r2inv * r2inv; - if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv; - else forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv); - forcelj = r6inv * (lj14_1[itype][jtype]*r6inv - lj14_2[itype][jtype]); - fpair = weight[type] * (forcelj+forcecoul)*r2inv; + if (implicit) + forcecoul = qqrd2e * q[i1] * q[i4] * r2inv; + else + forcecoul = qqrd2e * q[i1] * q[i4] * sqrt(r2inv); + forcelj = r6inv * (lj14_1[itype][jtype] * r6inv - lj14_2[itype][jtype]); + fpair = weight[type] * (forcelj + forcecoul) * r2inv; if (eflag) { ecoul = weight[type] * forcecoul; - evdwl = r6inv * (lj14_3[itype][jtype]*r6inv - lj14_4[itype][jtype]); + evdwl = r6inv * (lj14_3[itype][jtype] * r6inv - lj14_4[itype][jtype]); evdwl *= weight[type]; } if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fpair; - f[i1][1] += dely*fpair; - f[i1][2] += delz*fpair; + f[i1][0] += delx * fpair; + f[i1][1] += dely * fpair; + f[i1][2] += delz * fpair; } if (newton_bond || i4 < nlocal) { - f[i4][0] -= delx*fpair; - f[i4][1] -= dely*fpair; - f[i4][2] -= delz*fpair; + f[i4][0] -= delx * fpair; + f[i4][1] -= dely * fpair; + f[i4][2] -= delz * fpair; } - if (evflag) force->pair->ev_tally(i1,i4,nlocal,newton_bond, - evdwl,ecoul,fpair,delx,dely,delz); + if (evflag) + force->pair->ev_tally(i1, i4, nlocal, newton_bond, evdwl, ecoul, fpair, delx, dely, delz); } } } @@ -288,17 +288,17 @@ void DihedralCharmm::compute(int eflag, int vflag) void DihedralCharmm::allocate() { allocated = 1; - int n = atom->ndihedraltypes; + const int np1 = atom->ndihedraltypes + 1; - memory->create(k,n+1,"dihedral:k"); - memory->create(multiplicity,n+1,"dihedral:multiplicity"); - memory->create(shift,n+1,"dihedral:shift"); - memory->create(cos_shift,n+1,"dihedral:cos_shift"); - memory->create(sin_shift,n+1,"dihedral:sin_shift"); - memory->create(weight,n+1,"dihedral:weight"); + memory->create(k, np1, "dihedral:k"); + memory->create(multiplicity, np1, "dihedral:multiplicity"); + memory->create(shift, np1, "dihedral:shift"); + memory->create(cos_shift, np1, "dihedral:cos_shift"); + memory->create(sin_shift, np1, "dihedral:sin_shift"); + memory->create(weight, np1, "dihedral:weight"); - memory->create(setflag,n+1,"dihedral:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "dihedral:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -307,40 +307,40 @@ void DihedralCharmm::allocate() void DihedralCharmm::coeff(int narg, char **arg) { - if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (narg != 5) error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); // require integer values of shift for backwards compatibility // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - int multiplicity_one = utils::inumeric(FLERR,arg[2],false,lmp); - int shift_one = utils::inumeric(FLERR,arg[3],false,lmp); - double weight_one = utils::numeric(FLERR,arg[4],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + int multiplicity_one = utils::inumeric(FLERR, arg[2], false, lmp); + int shift_one = utils::inumeric(FLERR, arg[3], false, lmp); + double weight_one = utils::numeric(FLERR, arg[4], false, lmp); if (multiplicity_one < 0) - error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients"); + error->all(FLERR, "Incorrect multiplicity arg for dihedral coefficients"); if (weight_one < 0.0 || weight_one > 1.0) - error->all(FLERR,"Incorrect weight arg for dihedral coefficients"); - if (weight_one > 0.0) weightflag=1; + error->all(FLERR, "Incorrect weight arg for dihedral coefficients"); + if (weight_one > 0.0) weightflag = 1; int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; shift[i] = shift_one; - cos_shift[i] = cos(MY_PI*shift_one/180.0); - sin_shift[i] = sin(MY_PI*shift_one/180.0); + cos_shift[i] = cos(DEG2RAD * shift_one); + sin_shift[i] = sin(DEG2RAD * shift_one); multiplicity[i] = multiplicity_one; weight[i] = weight_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -349,14 +349,12 @@ void DihedralCharmm::coeff(int narg, char **arg) void DihedralCharmm::init_style() { - if (utils::strmatch(update->integrate_style,"^respa")) { + if (utils::strmatch(update->integrate_style, "^respa")) { Respa *r = (Respa *) update->integrate; if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral)) - error->all(FLERR,"Dihedral style charmm must be set to same" - " r-RESPA level as 'pair'"); + error->all(FLERR, "Dihedral style charmm must be set to same r-RESPA level as 'pair'"); if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral)) - error->all(FLERR,"Dihedral style charmm must be set to same" - " r-RESPA level as 'outer'"); + error->all(FLERR, "Dihedral style charmm must be set to same r-RESPA level as 'outer'"); } // insure use of CHARMM pair_style if any weight factors are non-zero @@ -366,19 +364,20 @@ void DihedralCharmm::init_style() if (weightflag) { if ((force->special_lj[3] != 0.0) || (force->special_coul[3] != 0.0)) - error->all(FLERR,"Must use 'special_bonds charmm' with" - " dihedral style charmm for use with CHARMM pair styles"); + error->all(FLERR, + "Must use 'special_bonds charmm' with dihedral " + "style charmm for use with CHARMM pair styles"); int itmp; if (force->pair == nullptr) - error->all(FLERR,"Dihedral charmm is incompatible with Pair style"); - lj14_1 = (double **) force->pair->extract("lj14_1",itmp); - lj14_2 = (double **) force->pair->extract("lj14_2",itmp); - lj14_3 = (double **) force->pair->extract("lj14_3",itmp); - lj14_4 = (double **) force->pair->extract("lj14_4",itmp); - int *ptr = (int *) force->pair->extract("implicit",itmp); + error->all(FLERR, "Dihedral charmm is incompatible with Pair style"); + lj14_1 = (double **) force->pair->extract("lj14_1", itmp); + lj14_2 = (double **) force->pair->extract("lj14_2", itmp); + lj14_3 = (double **) force->pair->extract("lj14_3", itmp); + lj14_4 = (double **) force->pair->extract("lj14_4", itmp); + int *ptr = (int *) force->pair->extract("implicit", itmp); if (!lj14_1 || !lj14_2 || !lj14_3 || !lj14_4 || !ptr) - error->all(FLERR,"Dihedral charmm is incompatible with Pair style"); + error->all(FLERR, "Dihedral charmm is incompatible with Pair style"); implicit = *ptr; } } @@ -389,11 +388,11 @@ void DihedralCharmm::init_style() void DihedralCharmm::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); - fwrite(&shift[1],sizeof(int),atom->ndihedraltypes,fp); - fwrite(&weight[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&weightflag,sizeof(int),1,fp); + fwrite(&k[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&multiplicity[1], sizeof(int), atom->ndihedraltypes, fp); + fwrite(&shift[1], sizeof(int), atom->ndihedraltypes, fp); + fwrite(&weight[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&weightflag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -405,22 +404,22 @@ void DihedralCharmm::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&shift[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&weight[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&weightflag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &multiplicity[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &shift[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &weight[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &weightflag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world); - MPI_Bcast(&shift[1],atom->ndihedraltypes,MPI_INT,0,world); - MPI_Bcast(&weight[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&weightflag,1,MPI_INT,0,world); + MPI_Bcast(&k[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&multiplicity[1], atom->ndihedraltypes, MPI_INT, 0, world); + MPI_Bcast(&shift[1], atom->ndihedraltypes, MPI_INT, 0, world); + MPI_Bcast(&weight[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&weightflag, 1, MPI_INT, 0, world); for (int i = 1; i <= atom->ndihedraltypes; i++) { setflag[i] = 1; - cos_shift[i] = cos(MY_PI*shift[i]/180.0); - sin_shift[i] = sin(MY_PI*shift[i]/180.0); + cos_shift[i] = cos(DEG2RAD * shift[i]); + sin_shift[i] = sin(DEG2RAD * shift[i]); } } @@ -431,6 +430,5 @@ void DihedralCharmm::read_restart(FILE *fp) void DihedralCharmm::write_data(FILE *fp) { for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d %g %d %d %g\n",i,k[i],multiplicity[i],shift[i],weight[i]); + fprintf(fp, "%d %g %d %d %g\n", i, k[i], multiplicity[i], shift[i], weight[i]); } - diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp index b74357ab39..4b7f0b04f3 100644 --- a/src/MOLECULE/dihedral_charmmfsw.cpp +++ b/src/MOLECULE/dihedral_charmmfsw.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -35,13 +34,13 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; -#define TOLERANCE 0.05 +static constexpr double TOLERANCE = 0.05; /* ---------------------------------------------------------------------- */ -DihedralCharmmfsw::DihedralCharmmfsw(LAMMPS *lmp) : Dihedral(lmp) +DihedralCharmmfsw::DihedralCharmmfsw(LAMMPS *_lmp) : Dihedral(_lmp) { weightflag = 0; writedata = 1; @@ -66,19 +65,19 @@ DihedralCharmmfsw::~DihedralCharmmfsw() void DihedralCharmmfsw::compute(int eflag, int vflag) { - int i1,i2,i3,i4,i,m,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double edihedral,f1[3],f2[3],f3[3],f4[3]; - double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,rginv,ra2inv,rb2inv,rabinv; - double df,df1,ddf1,fg,hg,fga,hgb,gaa,gbb; - double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz; - double c,s,p,sx2,sy2,sz2; - int itype,jtype; - double delx,dely,delz,rsq,r2inv,r6inv,r; - double forcecoul,forcelj,fpair,ecoul,evdwl; + int i1, i2, i3, i4, i, m, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double edihedral, f1[3], f2[3], f3[3], f4[3]; + double ax, ay, az, bx, by, bz, rasq, rbsq, rgsq, rg, rginv, ra2inv, rb2inv, rabinv; + double df, df1, ddf1, fg, hg, fga, hgb, gaa, gbb; + double dtfx, dtfy, dtfz, dtgx, dtgy, dtgz, dthx, dthy, dthz; + double c, s, p, sx2, sy2, sz2; + int itype, jtype; + double delx, dely, delz, rsq, r2inv, r6inv, r; + double forcecoul, forcelj, fpair, ecoul, evdwl; edihedral = evdwl = ecoul = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); // insure pair->ev_tally() will use 1-4 virial contribution @@ -124,31 +123,30 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2]; - ax = vb1y*vb2zm - vb1z*vb2ym; - ay = vb1z*vb2xm - vb1x*vb2zm; - az = vb1x*vb2ym - vb1y*vb2xm; - bx = vb3y*vb2zm - vb3z*vb2ym; - by = vb3z*vb2xm - vb3x*vb2zm; - bz = vb3x*vb2ym - vb3y*vb2xm; + ax = vb1y * vb2zm - vb1z * vb2ym; + ay = vb1z * vb2xm - vb1x * vb2zm; + az = vb1x * vb2ym - vb1y * vb2xm; + bx = vb3y * vb2zm - vb3z * vb2ym; + by = vb3z * vb2xm - vb3x * vb2zm; + bz = vb3x * vb2ym - vb3y * vb2xm; - rasq = ax*ax + ay*ay + az*az; - rbsq = bx*bx + by*by + bz*bz; - rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm; + rasq = ax * ax + ay * ay + az * az; + rbsq = bx * bx + by * by + bz * bz; + rgsq = vb2xm * vb2xm + vb2ym * vb2ym + vb2zm * vb2zm; rg = sqrt(rgsq); rginv = ra2inv = rb2inv = 0.0; - if (rg > 0) rginv = 1.0/rg; - if (rasq > 0) ra2inv = 1.0/rasq; - if (rbsq > 0) rb2inv = 1.0/rbsq; - rabinv = sqrt(ra2inv*rb2inv); + if (rg > 0) rginv = 1.0 / rg; + if (rasq > 0) ra2inv = 1.0 / rasq; + if (rbsq > 0) rb2inv = 1.0 / rbsq; + rabinv = sqrt(ra2inv * rb2inv); - c = (ax*bx + ay*by + az*bz)*rabinv; - s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z); + c = (ax * bx + ay * by + az * bz) * rabinv; + s = rg * rabinv * (ax * vb3x + ay * vb3y + az * vb3z); // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -158,13 +156,13 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) ddf1 = df1 = 0.0; for (i = 0; i < m; i++) { - ddf1 = p*c - df1*s; - df1 = p*s + df1*c; + ddf1 = p * c - df1 * s; + df1 = p * s + df1 * c; p = ddf1; } - p = p*cos_shift[type] + df1*sin_shift[type]; - df1 = df1*cos_shift[type] - ddf1*sin_shift[type]; + p = p * cos_shift[type] + df1 * sin_shift[type]; + df1 = df1 * cos_shift[type] - ddf1 * sin_shift[type]; df1 *= -m; p += 1.0; @@ -175,40 +173,40 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) if (eflag) edihedral = k[type] * p; - fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm; - hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm; - fga = fg*ra2inv*rginv; - hgb = hg*rb2inv*rginv; - gaa = -ra2inv*rg; - gbb = rb2inv*rg; + fg = vb1x * vb2xm + vb1y * vb2ym + vb1z * vb2zm; + hg = vb3x * vb2xm + vb3y * vb2ym + vb3z * vb2zm; + fga = fg * ra2inv * rginv; + hgb = hg * rb2inv * rginv; + gaa = -ra2inv * rg; + gbb = rb2inv * rg; - dtfx = gaa*ax; - dtfy = gaa*ay; - dtfz = gaa*az; - dtgx = fga*ax - hgb*bx; - dtgy = fga*ay - hgb*by; - dtgz = fga*az - hgb*bz; - dthx = gbb*bx; - dthy = gbb*by; - dthz = gbb*bz; + dtfx = gaa * ax; + dtfy = gaa * ay; + dtfz = gaa * az; + dtgx = fga * ax - hgb * bx; + dtgy = fga * ay - hgb * by; + dtgz = fga * az - hgb * bz; + dthx = gbb * bx; + dthy = gbb * by; + dthz = gbb * bz; df = -k[type] * df1; - sx2 = df*dtgx; - sy2 = df*dtgy; - sz2 = df*dtgz; + sx2 = df * dtgx; + sy2 = df * dtgy; + sz2 = df * dtgz; - f1[0] = df*dtfx; - f1[1] = df*dtfy; - f1[2] = df*dtfz; + f1[0] = df * dtfx; + f1[1] = df * dtfy; + f1[2] = df * dtfz; f2[0] = sx2 - f1[0]; f2[1] = sy2 - f1[1]; f2[2] = sz2 - f1[2]; - f4[0] = df*dthx; - f4[1] = df*dthy; - f4[2] = df*dthz; + f4[0] = df * dthx; + f4[1] = df * dthy; + f4[2] = df * dthz; f3[0] = -sx2 - f4[0]; f3[1] = -sy2 - f4[1]; @@ -241,8 +239,8 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); // 1-4 LJ and Coulomb interactions // tally energy/virial in pair, using newton_bond as newton flag @@ -254,9 +252,9 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) delx = x[i1][0] - x[i4][0]; dely = x[i1][1] - x[i4][1]; delz = x[i1][2] - x[i4][2]; - rsq = delx*delx + dely*dely + delz*delz; - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; + rsq = delx * delx + dely * dely + delz * delz; + r2inv = 1.0 / rsq; + r6inv = r2inv * r2inv * r2inv; // modifying coul and LJ force and energies to apply // force_shift and force_switch as in CHARMM pairwise @@ -264,39 +262,42 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) // for r < cut_inner, so switching not applied r = sqrt(rsq); - if (implicit) forcecoul = qqrd2e * q[i1]*q[i4]*r2inv; - else if (dihedflag) forcecoul = qqrd2e * q[i1]*q[i4]*sqrt(r2inv); - else forcecoul = qqrd2e * q[i1]*q[i4]*(sqrt(r2inv) - - r*cut_coulinv14*cut_coulinv14); - forcelj = r6inv * (lj14_1[itype][jtype]*r6inv - lj14_2[itype][jtype]); - fpair = weight[type] * (forcelj+forcecoul)*r2inv; + if (implicit) + forcecoul = qqrd2e * q[i1] * q[i4] * r2inv; + else if (dihedflag) + forcecoul = qqrd2e * q[i1] * q[i4] * sqrt(r2inv); + else + forcecoul = qqrd2e * q[i1] * q[i4] * (sqrt(r2inv) - r * cut_coulinv14 * cut_coulinv14); + forcelj = r6inv * (lj14_1[itype][jtype] * r6inv - lj14_2[itype][jtype]); + fpair = weight[type] * (forcelj + forcecoul) * r2inv; if (eflag) { - if (dihedflag) ecoul = weight[type] * forcecoul; - else ecoul = weight[type] * qqrd2e * q[i1]*q[i4] * - (sqrt(r2inv) + r*cut_coulinv14*cut_coulinv14 - - 2.0*cut_coulinv14); - evdwl14_12 = r6inv*lj14_3[itype][jtype]*r6inv - - lj14_3[itype][jtype]*cut_lj_inner6inv*cut_lj6inv; - evdwl14_6 = -lj14_4[itype][jtype]*r6inv + - lj14_4[itype][jtype]*cut_lj_inner3inv*cut_lj3inv; + if (dihedflag) + ecoul = weight[type] * forcecoul; + else + ecoul = weight[type] * qqrd2e * q[i1] * q[i4] * + (sqrt(r2inv) + r * cut_coulinv14 * cut_coulinv14 - 2.0 * cut_coulinv14); + evdwl14_12 = r6inv * lj14_3[itype][jtype] * r6inv - + lj14_3[itype][jtype] * cut_lj_inner6inv * cut_lj6inv; + evdwl14_6 = + -lj14_4[itype][jtype] * r6inv + lj14_4[itype][jtype] * cut_lj_inner3inv * cut_lj3inv; evdwl = evdwl14_12 + evdwl14_6; evdwl *= weight[type]; } if (newton_bond || i1 < nlocal) { - f[i1][0] += delx*fpair; - f[i1][1] += dely*fpair; - f[i1][2] += delz*fpair; + f[i1][0] += delx * fpair; + f[i1][1] += dely * fpair; + f[i1][2] += delz * fpair; } if (newton_bond || i4 < nlocal) { - f[i4][0] -= delx*fpair; - f[i4][1] -= dely*fpair; - f[i4][2] -= delz*fpair; + f[i4][0] -= delx * fpair; + f[i4][1] -= dely * fpair; + f[i4][2] -= delz * fpair; } - if (evflag) force->pair->ev_tally(i1,i4,nlocal,newton_bond, - evdwl,ecoul,fpair,delx,dely,delz); + if (evflag) + force->pair->ev_tally(i1, i4, nlocal, newton_bond, evdwl, ecoul, fpair, delx, dely, delz); } } } @@ -306,17 +307,17 @@ void DihedralCharmmfsw::compute(int eflag, int vflag) void DihedralCharmmfsw::allocate() { allocated = 1; - int n = atom->ndihedraltypes; + const int np1 = atom->ndihedraltypes + 1; - memory->create(k,n+1,"dihedral:k"); - memory->create(multiplicity,n+1,"dihedral:multiplicity"); - memory->create(shift,n+1,"dihedral:shift"); - memory->create(cos_shift,n+1,"dihedral:cos_shift"); - memory->create(sin_shift,n+1,"dihedral:sin_shift"); - memory->create(weight,n+1,"dihedral:weight"); + memory->create(k, np1, "dihedral:k"); + memory->create(multiplicity, np1, "dihedral:multiplicity"); + memory->create(shift, np1, "dihedral:shift"); + memory->create(cos_shift, np1, "dihedral:cos_shift"); + memory->create(sin_shift, np1, "dihedral:sin_shift"); + memory->create(weight, np1, "dihedral:weight"); - memory->create(setflag,n+1,"dihedral:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "dihedral:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -325,40 +326,40 @@ void DihedralCharmmfsw::allocate() void DihedralCharmmfsw::coeff(int narg, char **arg) { - if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (narg != 5) error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); // require integer values of shift for backwards compatibility // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - int multiplicity_one = utils::inumeric(FLERR,arg[2],false,lmp); - int shift_one = utils::inumeric(FLERR,arg[3],false,lmp); - double weight_one = utils::numeric(FLERR,arg[4],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + int multiplicity_one = utils::inumeric(FLERR, arg[2], false, lmp); + int shift_one = utils::inumeric(FLERR, arg[3], false, lmp); + double weight_one = utils::numeric(FLERR, arg[4], false, lmp); if (multiplicity_one < 0) - error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients"); + error->all(FLERR, "Incorrect multiplicity arg for dihedral coefficients"); if (weight_one < 0.0 || weight_one > 1.0) - error->all(FLERR,"Incorrect weight arg for dihedral coefficients"); - if (weight_one > 0.0) weightflag=1; + error->all(FLERR, "Incorrect weight arg for dihedral coefficients"); + if (weight_one > 0.0) weightflag = 1; int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; shift[i] = shift_one; - cos_shift[i] = cos(MY_PI*shift_one/180.0); - sin_shift[i] = sin(MY_PI*shift_one/180.0); + cos_shift[i] = cos(DEG2RAD * shift_one); + sin_shift[i] = sin(DEG2RAD * shift_one); multiplicity[i] = multiplicity_one; weight[i] = weight_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -367,14 +368,12 @@ void DihedralCharmmfsw::coeff(int narg, char **arg) void DihedralCharmmfsw::init_style() { - if (utils::strmatch(update->integrate_style,"^respa")) { + if (utils::strmatch(update->integrate_style, "^respa")) { Respa *r = (Respa *) update->integrate; if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral)) - error->all(FLERR,"Dihedral style charmmfsw must be set to same" - " r-RESPA level as 'pair'"); + error->all(FLERR, "Dihedral style charmmfsw must be set to same r-RESPA level as 'pair'"); if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral)) - error->all(FLERR,"Dihedral style charmmfsw must be set to same" - " r-RESPA level as 'outer'"); + error->all(FLERR, "Dihedral style charmmfsw must be set to same r-RESPA level as 'outer'"); } // insure use of CHARMM pair_style if any weight factors are non-zero @@ -384,19 +383,20 @@ void DihedralCharmmfsw::init_style() if (weightflag) { if ((force->special_lj[3] != 0.0) || (force->special_coul[3] != 0.0)) - error->all(FLERR,"Must use 'special_bonds charmm' with" - " dihedral style charmm for use with CHARMM pair styles"); + error->all(FLERR, + "Must use 'special_bonds charmm' with dihedral " + "style charmm for use with CHARMM pair styles"); int itmp; if (force->pair == nullptr) - error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style"); - lj14_1 = (double **) force->pair->extract("lj14_1",itmp); - lj14_2 = (double **) force->pair->extract("lj14_2",itmp); - lj14_3 = (double **) force->pair->extract("lj14_3",itmp); - lj14_4 = (double **) force->pair->extract("lj14_4",itmp); - int *ptr = (int *) force->pair->extract("implicit",itmp); + error->all(FLERR, "Dihedral charmmfsw is incompatible with Pair style"); + lj14_1 = (double **) force->pair->extract("lj14_1", itmp); + lj14_2 = (double **) force->pair->extract("lj14_2", itmp); + lj14_3 = (double **) force->pair->extract("lj14_3", itmp); + lj14_4 = (double **) force->pair->extract("lj14_4", itmp); + int *ptr = (int *) force->pair->extract("implicit", itmp); if (!lj14_1 || !lj14_2 || !lj14_3 || !lj14_4 || !ptr) - error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style"); + error->all(FLERR, "Dihedral charmmfsw is incompatible with Pair style"); implicit = *ptr; } @@ -404,25 +404,24 @@ void DihedralCharmmfsw::init_style() // to 1/4 dihedral atoms to match CHARMM pairwise interactions int itmp; - int *p_dihedflag = (int *) force->pair->extract("dihedflag",itmp); - double *p_cutljinner = (double *) force->pair->extract("cut_lj_inner",itmp); - double *p_cutlj = (double *) force->pair->extract("cut_lj",itmp); - double *p_cutcoul = (double *) force->pair->extract("cut_coul",itmp); + int *p_dihedflag = (int *) force->pair->extract("dihedflag", itmp); + double *p_cutljinner = (double *) force->pair->extract("cut_lj_inner", itmp); + double *p_cutlj = (double *) force->pair->extract("cut_lj", itmp); + double *p_cutcoul = (double *) force->pair->extract("cut_coul", itmp); - if (p_cutcoul == nullptr || p_cutljinner == nullptr || - p_cutlj == nullptr || p_dihedflag == nullptr) - error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style"); + if (p_cutcoul == nullptr || p_cutljinner == nullptr || p_cutlj == nullptr || + p_dihedflag == nullptr) + error->all(FLERR, "Dihedral charmmfsw is incompatible with Pair style"); dihedflag = *p_dihedflag; cut_coul14 = *p_cutcoul; cut_lj_inner14 = *p_cutljinner; cut_lj14 = *p_cutlj; - cut_coulinv14 = 1/cut_coul14; - cut_lj_inner3inv = (1/cut_lj_inner14) * (1/cut_lj_inner14) * - (1/cut_lj_inner14); + cut_coulinv14 = 1 / cut_coul14; + cut_lj_inner3inv = (1 / cut_lj_inner14) * (1 / cut_lj_inner14) * (1 / cut_lj_inner14); cut_lj_inner6inv = cut_lj_inner3inv * cut_lj_inner3inv; - cut_lj3inv = (1/cut_lj14) * (1/cut_lj14) * (1/cut_lj14); + cut_lj3inv = (1 / cut_lj14) * (1 / cut_lj14) * (1 / cut_lj14); cut_lj6inv = cut_lj3inv * cut_lj3inv; } @@ -432,11 +431,11 @@ void DihedralCharmmfsw::init_style() void DihedralCharmmfsw::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); - fwrite(&shift[1],sizeof(int),atom->ndihedraltypes,fp); - fwrite(&weight[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&weightflag,sizeof(int),1,fp); + fwrite(&k[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&multiplicity[1], sizeof(int), atom->ndihedraltypes, fp); + fwrite(&shift[1], sizeof(int), atom->ndihedraltypes, fp); + fwrite(&weight[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&weightflag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -448,22 +447,22 @@ void DihedralCharmmfsw::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&shift[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&weight[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&weightflag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &multiplicity[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &shift[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &weight[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &weightflag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world); - MPI_Bcast(&shift[1],atom->ndihedraltypes,MPI_INT,0,world); - MPI_Bcast(&weight[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&weightflag,1,MPI_INT,0,world); + MPI_Bcast(&k[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&multiplicity[1], atom->ndihedraltypes, MPI_INT, 0, world); + MPI_Bcast(&shift[1], atom->ndihedraltypes, MPI_INT, 0, world); + MPI_Bcast(&weight[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&weightflag, 1, MPI_INT, 0, world); for (int i = 1; i <= atom->ndihedraltypes; i++) { setflag[i] = 1; - cos_shift[i] = cos(MY_PI*shift[i]/180.0); - sin_shift[i] = sin(MY_PI*shift[i]/180.0); + cos_shift[i] = cos(DEG2RAD * shift[i]); + sin_shift[i] = sin(DEG2RAD * shift[i]); } } @@ -474,6 +473,5 @@ void DihedralCharmmfsw::read_restart(FILE *fp) void DihedralCharmmfsw::write_data(FILE *fp) { for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d %g %d %d %g\n",i,k[i],multiplicity[i],shift[i],weight[i]); + fprintf(fp, "%d %g %d %d %g\n", i, k[i], multiplicity[i], shift[i], weight[i]); } - diff --git a/src/MOLECULE/dihedral_harmonic.cpp b/src/MOLECULE/dihedral_harmonic.cpp index a582987de1..3a4d1c9df0 100644 --- a/src/MOLECULE/dihedral_harmonic.cpp +++ b/src/MOLECULE/dihedral_harmonic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,12 +28,11 @@ using namespace LAMMPS_NS; -#define TOLERANCE 0.05 -#define SMALL 0.001 +static constexpr double TOLERANCE = 0.05; /* ---------------------------------------------------------------------- */ -DihedralHarmonic::DihedralHarmonic(LAMMPS *lmp) : Dihedral(lmp) +DihedralHarmonic::DihedralHarmonic(LAMMPS *_lmp) : Dihedral(_lmp) { writedata = 1; } @@ -57,16 +55,16 @@ DihedralHarmonic::~DihedralHarmonic() void DihedralHarmonic::compute(int eflag, int vflag) { - int i1,i2,i3,i4,i,m,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double edihedral,f1[3],f2[3],f3[3],f4[3]; - double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,rginv,ra2inv,rb2inv,rabinv; - double df,df1,ddf1,fg,hg,fga,hgb,gaa,gbb; - double dtfx,dtfy,dtfz,dtgx,dtgy,dtgz,dthx,dthy,dthz; - double c,s,p,sx2,sy2,sz2; + int i1, i2, i3, i4, i, m, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double edihedral, f1[3], f2[3], f3[3], f4[3]; + double ax, ay, az, bx, by, bz, rasq, rbsq, rgsq, rg, rginv, ra2inv, rb2inv, rabinv; + double df, df1, ddf1, fg, hg, fga, hgb, gaa, gbb; + double dtfx, dtfy, dtfz, dtgx, dtgy, dtgz, dthx, dthy, dthz; + double c, s, p, sx2, sy2, sz2; edihedral = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -106,31 +104,30 @@ void DihedralHarmonic::compute(int eflag, int vflag) // c,s calculation - ax = vb1y*vb2zm - vb1z*vb2ym; - ay = vb1z*vb2xm - vb1x*vb2zm; - az = vb1x*vb2ym - vb1y*vb2xm; - bx = vb3y*vb2zm - vb3z*vb2ym; - by = vb3z*vb2xm - vb3x*vb2zm; - bz = vb3x*vb2ym - vb3y*vb2xm; + ax = vb1y * vb2zm - vb1z * vb2ym; + ay = vb1z * vb2xm - vb1x * vb2zm; + az = vb1x * vb2ym - vb1y * vb2xm; + bx = vb3y * vb2zm - vb3z * vb2ym; + by = vb3z * vb2xm - vb3x * vb2zm; + bz = vb3x * vb2ym - vb3y * vb2xm; - rasq = ax*ax + ay*ay + az*az; - rbsq = bx*bx + by*by + bz*bz; - rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm; + rasq = ax * ax + ay * ay + az * az; + rbsq = bx * bx + by * by + bz * bz; + rgsq = vb2xm * vb2xm + vb2ym * vb2ym + vb2zm * vb2zm; rg = sqrt(rgsq); rginv = ra2inv = rb2inv = 0.0; - if (rg > 0) rginv = 1.0/rg; - if (rasq > 0) ra2inv = 1.0/rasq; - if (rbsq > 0) rb2inv = 1.0/rbsq; - rabinv = sqrt(ra2inv*rb2inv); + if (rg > 0) rginv = 1.0 / rg; + if (rasq > 0) ra2inv = 1.0 / rasq; + if (rbsq > 0) rb2inv = 1.0 / rbsq; + rabinv = sqrt(ra2inv * rb2inv); - c = (ax*bx + ay*by + az*bz)*rabinv; - s = rg*rabinv*(ax*vb3x + ay*vb3y + az*vb3z); + c = (ax * bx + ay * by + az * bz) * rabinv; + s = rg * rabinv * (ax * vb3x + ay * vb3y + az * vb3z); // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -140,13 +137,13 @@ void DihedralHarmonic::compute(int eflag, int vflag) ddf1 = df1 = 0.0; for (i = 0; i < m; i++) { - ddf1 = p*c - df1*s; - df1 = p*s + df1*c; + ddf1 = p * c - df1 * s; + df1 = p * s + df1 * c; p = ddf1; } - p = p*cos_shift[type] + df1*sin_shift[type]; - df1 = df1*cos_shift[type] - ddf1*sin_shift[type]; + p = p * cos_shift[type] + df1 * sin_shift[type]; + df1 = df1 * cos_shift[type] - ddf1 * sin_shift[type]; df1 *= -m; p += 1.0; @@ -157,40 +154,40 @@ void DihedralHarmonic::compute(int eflag, int vflag) if (eflag) edihedral = k[type] * p; - fg = vb1x*vb2xm + vb1y*vb2ym + vb1z*vb2zm; - hg = vb3x*vb2xm + vb3y*vb2ym + vb3z*vb2zm; - fga = fg*ra2inv*rginv; - hgb = hg*rb2inv*rginv; - gaa = -ra2inv*rg; - gbb = rb2inv*rg; + fg = vb1x * vb2xm + vb1y * vb2ym + vb1z * vb2zm; + hg = vb3x * vb2xm + vb3y * vb2ym + vb3z * vb2zm; + fga = fg * ra2inv * rginv; + hgb = hg * rb2inv * rginv; + gaa = -ra2inv * rg; + gbb = rb2inv * rg; - dtfx = gaa*ax; - dtfy = gaa*ay; - dtfz = gaa*az; - dtgx = fga*ax - hgb*bx; - dtgy = fga*ay - hgb*by; - dtgz = fga*az - hgb*bz; - dthx = gbb*bx; - dthy = gbb*by; - dthz = gbb*bz; + dtfx = gaa * ax; + dtfy = gaa * ay; + dtfz = gaa * az; + dtgx = fga * ax - hgb * bx; + dtgy = fga * ay - hgb * by; + dtgz = fga * az - hgb * bz; + dthx = gbb * bx; + dthy = gbb * by; + dthz = gbb * bz; df = -k[type] * df1; - sx2 = df*dtgx; - sy2 = df*dtgy; - sz2 = df*dtgz; + sx2 = df * dtgx; + sy2 = df * dtgy; + sz2 = df * dtgz; - f1[0] = df*dtfx; - f1[1] = df*dtfy; - f1[2] = df*dtfz; + f1[0] = df * dtfx; + f1[1] = df * dtfy; + f1[2] = df * dtfz; f2[0] = sx2 - f1[0]; f2[1] = sy2 - f1[1]; f2[2] = sz2 - f1[2]; - f4[0] = df*dthx; - f4[1] = df*dthy; - f4[2] = df*dthz; + f4[0] = df * dthx; + f4[1] = df * dthy; + f4[2] = df * dthz; f3[0] = -sx2 - f4[0]; f3[1] = -sy2 - f4[1]; @@ -223,8 +220,8 @@ void DihedralHarmonic::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } @@ -233,16 +230,16 @@ void DihedralHarmonic::compute(int eflag, int vflag) void DihedralHarmonic::allocate() { allocated = 1; - int n = atom->ndihedraltypes; + const int np1 = atom->ndihedraltypes + 1; - memory->create(k,n+1,"dihedral:k"); - memory->create(sign,n+1,"dihedral:sign"); - memory->create(multiplicity,n+1,"dihedral:multiplicity"); - memory->create(cos_shift,n+1,"dihedral:cos_shift"); - memory->create(sin_shift,n+1,"dihedral:sin_shift"); + memory->create(k, np1, "dihedral:k"); + memory->create(sign, np1, "dihedral:sign"); + memory->create(multiplicity, np1, "dihedral:multiplicity"); + memory->create(cos_shift, np1, "dihedral:cos_shift"); + memory->create(sin_shift, np1, "dihedral:sin_shift"); - memory->create(setflag,n+1,"dihedral:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "dihedral:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -251,24 +248,24 @@ void DihedralHarmonic::allocate() void DihedralHarmonic::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (narg != 4) error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - int sign_one = utils::inumeric(FLERR,arg[2],false,lmp); - int multiplicity_one = utils::inumeric(FLERR,arg[3],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + int sign_one = utils::inumeric(FLERR, arg[2], false, lmp); + int multiplicity_one = utils::inumeric(FLERR, arg[3], false, lmp); // require sign = +/- 1 for backwards compatibility // arbitrary phase angle shift could be allowed, but would break // backwards compatibility and is probably not needed if (sign_one != -1 && sign_one != 1) - error->all(FLERR,"Incorrect sign arg for dihedral coefficients"); + error->all(FLERR, "Incorrect sign arg for dihedral coefficients"); if (multiplicity_one < 0) - error->all(FLERR,"Incorrect multiplicity arg for dihedral coefficients"); + error->all(FLERR, "Incorrect multiplicity arg for dihedral coefficients"); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -286,7 +283,7 @@ void DihedralHarmonic::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -295,9 +292,9 @@ void DihedralHarmonic::coeff(int narg, char **arg) void DihedralHarmonic::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&sign[1],sizeof(int),atom->ndihedraltypes,fp); - fwrite(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp); + fwrite(&k[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&sign[1], sizeof(int), atom->ndihedraltypes, fp); + fwrite(&multiplicity[1], sizeof(int), atom->ndihedraltypes, fp); } /* ---------------------------------------------------------------------- @@ -309,13 +306,13 @@ void DihedralHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&sign[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &sign[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &multiplicity[1], sizeof(int), atom->ndihedraltypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&sign[1],atom->ndihedraltypes,MPI_INT,0,world); - MPI_Bcast(&multiplicity[1],atom->ndihedraltypes,MPI_INT,0,world); + MPI_Bcast(&k[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&sign[1], atom->ndihedraltypes, MPI_INT, 0, world); + MPI_Bcast(&multiplicity[1], atom->ndihedraltypes, MPI_INT, 0, world); for (int i = 1; i <= atom->ndihedraltypes; i++) { setflag[i] = 1; @@ -336,6 +333,5 @@ void DihedralHarmonic::read_restart(FILE *fp) void DihedralHarmonic::write_data(FILE *fp) { for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d %g %d %d\n",i,k[i],sign[i],multiplicity[i]); + fprintf(fp, "%d %g %d %d\n", i, k[i], sign[i], multiplicity[i]); } - diff --git a/src/MOLECULE/dihedral_multi_harmonic.cpp b/src/MOLECULE/dihedral_multi_harmonic.cpp index 5527dd600c..b33a3c2320 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.cpp +++ b/src/MOLECULE/dihedral_multi_harmonic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,12 +28,12 @@ using namespace LAMMPS_NS; -#define TOLERANCE 0.05 -#define SMALL 0.001 +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -DihedralMultiHarmonic::DihedralMultiHarmonic(LAMMPS *lmp) : Dihedral(lmp) +DihedralMultiHarmonic::DihedralMultiHarmonic(LAMMPS *_lmp) : Dihedral(_lmp) { writedata = 1; } @@ -57,17 +56,17 @@ DihedralMultiHarmonic::~DihedralMultiHarmonic() void DihedralMultiHarmonic::compute(int eflag, int vflag) { - int i1,i2,i3,i4,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double edihedral,f1[3],f2[3],f3[3],f4[3]; - double sb1,sb2,sb3,rb1,rb3,c0,b1mag2,b1mag,b2mag2; - double b2mag,b3mag2,b3mag,ctmp,r12c1,c1mag,r12c2; - double c2mag,sc1,sc2,s1,s12,c,p,pd,a,a11,a22; - double a33,a12,a13,a23,sx2,sy2,sz2; - double s2,sin2; + int i1, i2, i3, i4, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double edihedral, f1[3], f2[3], f3[3], f4[3]; + double sb1, sb2, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; + double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2; + double c2mag, sc1, sc2, s1, s12, c, p, pd, a, a11, a22; + double a33, a12, a13, a23, sx2, sy2, sz2; + double s2, sin2; edihedral = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -107,53 +106,52 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag) // c0 calculation - sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); - sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); - sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); + sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); + sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); rb1 = sqrt(sb1); rb3 = sqrt(sb3); - c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; + c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; // 1st and 2nd angle - b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z; + b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; b1mag = sqrt(b1mag2); - b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; + b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; b2mag = sqrt(b2mag2); - b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; + b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; b3mag = sqrt(b3mag2); - ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; - r12c1 = 1.0 / (b1mag*b2mag); + ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + r12c1 = 1.0 / (b1mag * b2mag); c1mag = ctmp * r12c1; - ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; - r12c2 = 1.0 / (b2mag*b3mag); + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + r12c2 = 1.0 / (b2mag * b3mag); c2mag = ctmp * r12c2; // cos and sin of 2 angles and final c - sin2 = MAX(1.0 - c1mag*c1mag,0.0); + sin2 = MAX(1.0 - c1mag * c1mag, 0.0); sc1 = sqrt(sin2); if (sc1 < SMALL) sc1 = SMALL; - sc1 = 1.0/sc1; + sc1 = 1.0 / sc1; - sin2 = MAX(1.0 - c2mag*c2mag,0.0); + sin2 = MAX(1.0 - c2mag * c2mag, 0.0); sc2 = sqrt(sin2); if (sc2 < SMALL) sc2 = SMALL; - sc2 = 1.0/sc2; + sc2 = 1.0 / sc2; s1 = sc1 * sc1; s2 = sc2 * sc2; s12 = sc1 * sc2; - c = (c0 + c1mag*c2mag) * s12; + c = (c0 + c1mag * c2mag) * s12; // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -162,36 +160,36 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag) // p = sum (i=1,5) a_i * c**(i-1) // pd = dp/dc - p = a1[type] + c*(a2[type] + c*(a3[type] + c*(a4[type] + c*a5[type]))); - pd = a2[type] + c*(2.0*a3[type] + c*(3.0*a4[type] + c*4.0*a5[type])); + p = a1[type] + c * (a2[type] + c * (a3[type] + c * (a4[type] + c * a5[type]))); + pd = a2[type] + c * (2.0 * a3[type] + c * (3.0 * a4[type] + c * 4.0 * a5[type])); if (eflag) edihedral = p; a = pd; c = c * a; s12 = s12 * a; - a11 = c*sb1*s1; - a22 = -sb2 * (2.0*c0*s12 - c*(s1+s2)); - a33 = c*sb3*s2; - a12 = -r12c1*(c1mag*c*s1 + c2mag*s12); - a13 = -rb1*rb3*s12; - a23 = r12c2*(c2mag*c*s2 + c1mag*s12); + a11 = c * sb1 * s1; + a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2)); + a33 = c * sb3 * s2; + a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12); + a13 = -rb1 * rb3 * s12; + a23 = r12c2 * (c2mag * c * s2 + c1mag * s12); - sx2 = a12*vb1x + a22*vb2x + a23*vb3x; - sy2 = a12*vb1y + a22*vb2y + a23*vb3y; - sz2 = a12*vb1z + a22*vb2z + a23*vb3z; + sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x; + sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y; + sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z; - f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; - f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; - f1[2] = a11*vb1z + a12*vb2z + a13*vb3z; + f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x; + f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y; + f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z; f2[0] = -sx2 - f1[0]; f2[1] = -sy2 - f1[1]; f2[2] = -sz2 - f1[2]; - f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; - f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; - f4[2] = a13*vb1z + a23*vb2z + a33*vb3z; + f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x; + f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y; + f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z; f3[0] = sx2 - f4[0]; f3[1] = sy2 - f4[1]; @@ -224,8 +222,8 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } @@ -234,16 +232,16 @@ void DihedralMultiHarmonic::compute(int eflag, int vflag) void DihedralMultiHarmonic::allocate() { allocated = 1; - int n = atom->ndihedraltypes; + const int np1 = atom->ndihedraltypes + 1; - memory->create(a1,n+1,"dihedral:a1"); - memory->create(a2,n+1,"dihedral:a2"); - memory->create(a3,n+1,"dihedral:a3"); - memory->create(a4,n+1,"dihedral:a4"); - memory->create(a5,n+1,"dihedral:a5"); + memory->create(a1, np1, "dihedral:a1"); + memory->create(a2, np1, "dihedral:a2"); + memory->create(a3, np1, "dihedral:a3"); + memory->create(a4, np1, "dihedral:a4"); + memory->create(a5, np1, "dihedral:a5"); - memory->create(setflag,n+1,"dihedral:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "dihedral:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -252,17 +250,17 @@ void DihedralMultiHarmonic::allocate() void DihedralMultiHarmonic::coeff(int narg, char **arg) { - if (narg != 6) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (narg != 6) error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); - double a1_one = utils::numeric(FLERR,arg[1],false,lmp); - double a2_one = utils::numeric(FLERR,arg[2],false,lmp); - double a3_one = utils::numeric(FLERR,arg[3],false,lmp); - double a4_one = utils::numeric(FLERR,arg[4],false,lmp); - double a5_one = utils::numeric(FLERR,arg[5],false,lmp); + double a1_one = utils::numeric(FLERR, arg[1], false, lmp); + double a2_one = utils::numeric(FLERR, arg[2], false, lmp); + double a3_one = utils::numeric(FLERR, arg[3], false, lmp); + double a4_one = utils::numeric(FLERR, arg[4], false, lmp); + double a5_one = utils::numeric(FLERR, arg[5], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -275,7 +273,7 @@ void DihedralMultiHarmonic::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -284,11 +282,11 @@ void DihedralMultiHarmonic::coeff(int narg, char **arg) void DihedralMultiHarmonic::write_restart(FILE *fp) { - fwrite(&a1[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&a2[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&a3[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&a4[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&a5[1],sizeof(double),atom->ndihedraltypes,fp); + fwrite(&a1[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&a2[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&a3[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&a4[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&a5[1], sizeof(double), atom->ndihedraltypes, fp); } /* ---------------------------------------------------------------------- @@ -300,17 +298,17 @@ void DihedralMultiHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&a1[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&a2[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&a3[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&a4[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&a5[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); + utils::sfread(FLERR, &a1[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &a2[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &a3[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &a4[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &a5[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); } - MPI_Bcast(&a1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&a2[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&a3[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&a4[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&a5[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); + MPI_Bcast(&a1[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&a2[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&a3[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&a4[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&a5[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1; } @@ -322,5 +320,5 @@ void DihedralMultiHarmonic::read_restart(FILE *fp) void DihedralMultiHarmonic::write_data(FILE *fp) { for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d %g %g %g %g %g\n",i,a1[i],a2[i],a3[i],a4[i],a5[i]); + fprintf(fp, "%d %g %g %g %g %g\n", i, a1[i], a2[i], a3[i], a4[i], a5[i]); } diff --git a/src/MOLECULE/dihedral_opls.cpp b/src/MOLECULE/dihedral_opls.cpp index 2f99019ef7..7c60cba923 100644 --- a/src/MOLECULE/dihedral_opls.cpp +++ b/src/MOLECULE/dihedral_opls.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,13 +28,13 @@ using namespace LAMMPS_NS; -#define TOLERANCE 0.05 -#define SMALL 0.001 -#define SMALLER 0.00001 +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; +static constexpr double SMALLER = 0.00001; /* ---------------------------------------------------------------------- */ -DihedralOPLS::DihedralOPLS(LAMMPS *lmp) : Dihedral(lmp) +DihedralOPLS::DihedralOPLS(LAMMPS *_lmp) : Dihedral(_lmp) { writedata = 1; } @@ -57,17 +56,17 @@ DihedralOPLS::~DihedralOPLS() void DihedralOPLS::compute(int eflag, int vflag) { - int i1,i2,i3,i4,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double edihedral,f1[3],f2[3],f3[3],f4[3]; - double sb1,sb2,sb3,rb1,rb3,c0,b1mag2,b1mag,b2mag2; - double b2mag,b3mag2,b3mag,ctmp,r12c1,c1mag,r12c2; - double c2mag,sc1,sc2,s1,s12,c,p,pd,a,a11,a22; - double a33,a12,a13,a23,sx2,sy2,sz2; - double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2; + int i1, i2, i3, i4, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double edihedral, f1[3], f2[3], f3[3], f4[3]; + double sb1, sb2, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; + double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2; + double c2mag, sc1, sc2, s1, s12, c, p, pd, a, a11, a22; + double a33, a12, a13, a23, sx2, sy2, sz2; + double s2, cx, cy, cz, cmag, dx, phi, si, siinv, sin2; edihedral = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -107,59 +106,58 @@ void DihedralOPLS::compute(int eflag, int vflag) // c0 calculation - sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); - sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); - sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); + sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); + sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); rb1 = sqrt(sb1); rb3 = sqrt(sb3); - c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; + c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; // 1st and 2nd angle - b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z; + b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; b1mag = sqrt(b1mag2); - b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; + b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; b2mag = sqrt(b2mag2); - b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; + b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; b3mag = sqrt(b3mag2); - ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; - r12c1 = 1.0 / (b1mag*b2mag); + ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + r12c1 = 1.0 / (b1mag * b2mag); c1mag = ctmp * r12c1; - ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; - r12c2 = 1.0 / (b2mag*b3mag); + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + r12c2 = 1.0 / (b2mag * b3mag); c2mag = ctmp * r12c2; // cos and sin of 2 angles and final c - sin2 = MAX(1.0 - c1mag*c1mag,0.0); + sin2 = MAX(1.0 - c1mag * c1mag, 0.0); sc1 = sqrt(sin2); if (sc1 < SMALL) sc1 = SMALL; - sc1 = 1.0/sc1; + sc1 = 1.0 / sc1; - sin2 = MAX(1.0 - c2mag*c2mag,0.0); + sin2 = MAX(1.0 - c2mag * c2mag, 0.0); sc2 = sqrt(sin2); if (sc2 < SMALL) sc2 = SMALL; - sc2 = 1.0/sc2; + sc2 = 1.0 / sc2; s1 = sc1 * sc1; s2 = sc2 * sc2; s12 = sc1 * sc2; - c = (c0 + c1mag*c2mag) * s12; + c = (c0 + c1mag * c2mag) * s12; - cx = vb1y*vb2z - vb1z*vb2y; - cy = vb1z*vb2x - vb1x*vb2z; - cz = vb1x*vb2y - vb1y*vb2x; - cmag = sqrt(cx*cx + cy*cy + cz*cz); - dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; + cx = vb1y * vb2z - vb1z * vb2y; + cy = vb1z * vb2x - vb1x * vb2z; + cz = vb1x * vb2y - vb1y * vb2x; + cmag = sqrt(cx * cx + cy * cy + cz * cz); + dx = (cx * vb3x + cy * vb3y + cz * vb3z) / cmag / b3mag; // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -172,40 +170,40 @@ void DihedralOPLS::compute(int eflag, int vflag) if (dx < 0.0) phi *= -1.0; si = sin(phi); if (fabs(si) < SMALLER) si = SMALLER; - siinv = 1.0/si; + siinv = 1.0 / si; - p = k1[type]*(1.0 + c) + k2[type]*(1.0 - cos(2.0*phi)) + - k3[type]*(1.0 + cos(3.0*phi)) + k4[type]*(1.0 - cos(4.0*phi)) ; - pd = k1[type] - 2.0*k2[type]*sin(2.0*phi)*siinv + - 3.0*k3[type]*sin(3.0*phi)*siinv - 4.0*k4[type]*sin(4.0*phi)*siinv; + p = k1[type] * (1.0 + c) + k2[type] * (1.0 - cos(2.0 * phi)) + + k3[type] * (1.0 + cos(3.0 * phi)) + k4[type] * (1.0 - cos(4.0 * phi)); + pd = k1[type] - 2.0 * k2[type] * sin(2.0 * phi) * siinv + + 3.0 * k3[type] * sin(3.0 * phi) * siinv - 4.0 * k4[type] * sin(4.0 * phi) * siinv; if (eflag) edihedral = p; a = pd; c = c * a; s12 = s12 * a; - a11 = c*sb1*s1; - a22 = -sb2 * (2.0*c0*s12 - c*(s1+s2)); - a33 = c*sb3*s2; - a12 = -r12c1 * (c1mag*c*s1 + c2mag*s12); - a13 = -rb1*rb3*s12; - a23 = r12c2 * (c2mag*c*s2 + c1mag*s12); + a11 = c * sb1 * s1; + a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2)); + a33 = c * sb3 * s2; + a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12); + a13 = -rb1 * rb3 * s12; + a23 = r12c2 * (c2mag * c * s2 + c1mag * s12); - sx2 = a12*vb1x + a22*vb2x + a23*vb3x; - sy2 = a12*vb1y + a22*vb2y + a23*vb3y; - sz2 = a12*vb1z + a22*vb2z + a23*vb3z; + sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x; + sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y; + sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z; - f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; - f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; - f1[2] = a11*vb1z + a12*vb2z + a13*vb3z; + f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x; + f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y; + f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z; f2[0] = -sx2 - f1[0]; f2[1] = -sy2 - f1[1]; f2[2] = -sz2 - f1[2]; - f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; - f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; - f4[2] = a13*vb1z + a23*vb2z + a33*vb3z; + f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x; + f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y; + f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z; f3[0] = sx2 - f4[0]; f3[1] = sy2 - f4[1]; @@ -238,8 +236,8 @@ void DihedralOPLS::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, edihedral, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } @@ -248,15 +246,15 @@ void DihedralOPLS::compute(int eflag, int vflag) void DihedralOPLS::allocate() { allocated = 1; - int n = atom->ndihedraltypes; + const int np1 = atom->ndihedraltypes + 1; - memory->create(k1,n+1,"dihedral:k1"); - memory->create(k2,n+1,"dihedral:k2"); - memory->create(k3,n+1,"dihedral:k3"); - memory->create(k4,n+1,"dihedral:k4"); + memory->create(k1, np1, "dihedral:k1"); + memory->create(k2, np1, "dihedral:k2"); + memory->create(k3, np1, "dihedral:k3"); + memory->create(k4, np1, "dihedral:k4"); - memory->create(setflag,n+1,"dihedral:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "dihedral:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -265,30 +263,30 @@ void DihedralOPLS::allocate() void DihedralOPLS::coeff(int narg, char **arg) { - if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (narg != 5) error->all(FLERR, "Incorrect args for dihedral coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->ndihedraltypes, ilo, ihi, error); - double k1_one = utils::numeric(FLERR,arg[1],false,lmp); - double k2_one = utils::numeric(FLERR,arg[2],false,lmp); - double k3_one = utils::numeric(FLERR,arg[3],false,lmp); - double k4_one = utils::numeric(FLERR,arg[4],false,lmp); + double k1_one = utils::numeric(FLERR, arg[1], false, lmp); + double k2_one = utils::numeric(FLERR, arg[2], false, lmp); + double k3_one = utils::numeric(FLERR, arg[3], false, lmp); + double k4_one = utils::numeric(FLERR, arg[4], false, lmp); // store 1/2 factor with prefactor int count = 0; for (int i = ilo; i <= ihi; i++) { - k1[i] = 0.5*k1_one; - k2[i] = 0.5*k2_one; - k3[i] = 0.5*k3_one; - k4[i] = 0.5*k4_one; + k1[i] = 0.5 * k1_one; + k2[i] = 0.5 * k2_one; + k3[i] = 0.5 * k3_one; + k4[i] = 0.5 * k4_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for dihedral coefficients"); } /* ---------------------------------------------------------------------- @@ -297,10 +295,10 @@ void DihedralOPLS::coeff(int narg, char **arg) void DihedralOPLS::write_restart(FILE *fp) { - fwrite(&k1[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&k2[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&k3[1],sizeof(double),atom->ndihedraltypes,fp); - fwrite(&k4[1],sizeof(double),atom->ndihedraltypes,fp); + fwrite(&k1[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&k2[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&k3[1], sizeof(double), atom->ndihedraltypes, fp); + fwrite(&k4[1], sizeof(double), atom->ndihedraltypes, fp); } /* ---------------------------------------------------------------------- @@ -312,15 +310,15 @@ void DihedralOPLS::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k1[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&k2[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&k3[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); - utils::sfread(FLERR,&k4[1],sizeof(double),atom->ndihedraltypes,fp,nullptr,error); + utils::sfread(FLERR, &k1[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &k2[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &k3[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); + utils::sfread(FLERR, &k4[1], sizeof(double), atom->ndihedraltypes, fp, nullptr, error); } - MPI_Bcast(&k1[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&k2[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&k3[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); - MPI_Bcast(&k4[1],atom->ndihedraltypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k1[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&k2[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&k3[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&k4[1], atom->ndihedraltypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1; } @@ -332,6 +330,5 @@ void DihedralOPLS::read_restart(FILE *fp) void DihedralOPLS::write_data(FILE *fp) { for (int i = 1; i <= atom->ndihedraltypes; i++) - fprintf(fp,"%d %g %g %g %g\n",i,2.0*k1[i],2.0*k2[i],2.0*k3[i],2.0*k4[i]); + fprintf(fp, "%d %g %g %g %g\n", i, 2.0 * k1[i], 2.0 * k2[i], 2.0 * k3[i], 2.0 * k4[i]); } - diff --git a/src/MOLECULE/improper_cvff.cpp b/src/MOLECULE/improper_cvff.cpp index a6ed5ea2d9..31871ca6c8 100644 --- a/src/MOLECULE/improper_cvff.cpp +++ b/src/MOLECULE/improper_cvff.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -25,12 +24,12 @@ using namespace LAMMPS_NS; -#define TOLERANCE 0.05 -#define SMALL 0.001 +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -ImproperCvff::ImproperCvff(LAMMPS *lmp) : Improper(lmp) +ImproperCvff::ImproperCvff(LAMMPS *_lmp) : Improper(_lmp) { writedata = 1; } @@ -51,16 +50,16 @@ ImproperCvff::~ImproperCvff() void ImproperCvff::compute(int eflag, int vflag) { - int i1,i2,i3,i4,m,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; - double eimproper,f1[3],f2[3],f3[3],f4[3]; - double sb1,sb2,sb3,rb1,rb3,c0,b1mag2,b1mag,b2mag2; - double b2mag,b3mag2,b3mag,ctmp,r12c1,c1mag,r12c2; - double c2mag,sc1,sc2,s1,s2,s12,c,p,pd,rc2,a,a11,a22; - double a33,a12,a13,a23,sx2,sy2,sz2; + int i1, i2, i3, i4, m, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z, vb2xm, vb2ym, vb2zm; + double eimproper, f1[3], f2[3], f3[3], f4[3]; + double sb1, sb2, sb3, rb1, rb3, c0, b1mag2, b1mag, b2mag2; + double b2mag, b3mag2, b3mag, ctmp, r12c1, c1mag, r12c2; + double c2mag, sc1, sc2, s1, s2, s12, c, p, pd, rc2, a, a11, a22; + double a33, a12, a13, a23, sx2, sy2, sz2; eimproper = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -100,51 +99,50 @@ void ImproperCvff::compute(int eflag, int vflag) // c0 calculation - sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); - sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); - sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); + sb1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + sb2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); + sb3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); rb1 = sqrt(sb1); rb3 = sqrt(sb3); - c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; + c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * rb1 * rb3; // 1st and 2nd angle - b1mag2 = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z; + b1mag2 = vb1x * vb1x + vb1y * vb1y + vb1z * vb1z; b1mag = sqrt(b1mag2); - b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; + b2mag2 = vb2x * vb2x + vb2y * vb2y + vb2z * vb2z; b2mag = sqrt(b2mag2); - b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; + b3mag2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; b3mag = sqrt(b3mag2); - ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; - r12c1 = 1.0 / (b1mag*b2mag); + ctmp = vb1x * vb2x + vb1y * vb2y + vb1z * vb2z; + r12c1 = 1.0 / (b1mag * b2mag); c1mag = ctmp * r12c1; - ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; - r12c2 = 1.0 / (b2mag*b3mag); + ctmp = vb2xm * vb3x + vb2ym * vb3y + vb2zm * vb3z; + r12c2 = 1.0 / (b2mag * b3mag); c2mag = ctmp * r12c2; // cos and sin of 2 angles and final c - sc1 = sqrt(1.0 - c1mag*c1mag); + sc1 = sqrt(1.0 - c1mag * c1mag); if (sc1 < SMALL) sc1 = SMALL; - sc1 = 1.0/sc1; + sc1 = 1.0 / sc1; - sc2 = sqrt(1.0 - c2mag*c2mag); + sc2 = sqrt(1.0 - c2mag * c2mag); if (sc2 < SMALL) sc2 = SMALL; - sc2 = 1.0/sc2; + sc2 = 1.0 / sc2; s1 = sc1 * sc1; s2 = sc2 * sc2; s12 = sc1 * sc2; - c = (c0 + c1mag*c2mag) * s12; + c = (c0 + c1mag * c2mag) * s12; // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; @@ -157,27 +155,27 @@ void ImproperCvff::compute(int eflag, int vflag) m = multiplicity[type]; if (m == 2) { - p = 2.0*c*c; - pd = 2.0*c; + p = 2.0 * c * c; + pd = 2.0 * c; } else if (m == 3) { - rc2 = c*c; - p = (4.0*rc2-3.0)*c + 1.0; - pd = 6.0*rc2 - 1.5; + rc2 = c * c; + p = (4.0 * rc2 - 3.0) * c + 1.0; + pd = 6.0 * rc2 - 1.5; } else if (m == 4) { - rc2 = c*c; - p = 8.0*(rc2-1)*rc2 + 2.0; - pd = (16.0*rc2-8.0)*c; + rc2 = c * c; + p = 8.0 * (rc2 - 1) * rc2 + 2.0; + pd = (16.0 * rc2 - 8.0) * c; } else if (m == 6) { - rc2 = c*c; - p = ((32.0*rc2-48.0)*rc2 + 18.0)*rc2; - pd = (96.0*(rc2-1.0)*rc2 + 18.0)*c; + rc2 = c * c; + p = ((32.0 * rc2 - 48.0) * rc2 + 18.0) * rc2; + pd = (96.0 * (rc2 - 1.0) * rc2 + 18.0) * c; } else if (m == 1) { p = c + 1.0; pd = 0.5; } else if (m == 5) { - rc2 = c*c; - p = ((16.0*rc2-20.0)*rc2 + 5.0)*c + 1.0; - pd = (40.0*rc2-30.0)*rc2 + 2.5; + rc2 = c * c; + p = ((16.0 * rc2 - 20.0) * rc2 + 5.0) * c + 1.0; + pd = (40.0 * rc2 - 30.0) * rc2 + 2.5; } else if (m == 0) { p = 2.0; pd = 0.0; @@ -188,33 +186,33 @@ void ImproperCvff::compute(int eflag, int vflag) pd = -pd; } - if (eflag) eimproper = k[type]*p; + if (eflag) eimproper = k[type] * p; a = 2.0 * k[type] * pd; c = c * a; s12 = s12 * a; - a11 = c*sb1*s1; - a22 = -sb2*(2.0*c0*s12 - c*(s1+s2)); - a33 = c*sb3*s2; - a12 = -r12c1*(c1mag*c*s1 + c2mag*s12); - a13 = -rb1*rb3*s12; - a23 = r12c2*(c2mag*c*s2 + c1mag*s12); + a11 = c * sb1 * s1; + a22 = -sb2 * (2.0 * c0 * s12 - c * (s1 + s2)); + a33 = c * sb3 * s2; + a12 = -r12c1 * (c1mag * c * s1 + c2mag * s12); + a13 = -rb1 * rb3 * s12; + a23 = r12c2 * (c2mag * c * s2 + c1mag * s12); - sx2 = a12*vb1x + a22*vb2x + a23*vb3x; - sy2 = a12*vb1y + a22*vb2y + a23*vb3y; - sz2 = a12*vb1z + a22*vb2z + a23*vb3z; + sx2 = a12 * vb1x + a22 * vb2x + a23 * vb3x; + sy2 = a12 * vb1y + a22 * vb2y + a23 * vb3y; + sz2 = a12 * vb1z + a22 * vb2z + a23 * vb3z; - f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; - f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; - f1[2] = a11*vb1z + a12*vb2z + a13*vb3z; + f1[0] = a11 * vb1x + a12 * vb2x + a13 * vb3x; + f1[1] = a11 * vb1y + a12 * vb2y + a13 * vb3y; + f1[2] = a11 * vb1z + a12 * vb2z + a13 * vb3z; f2[0] = -sx2 - f1[0]; f2[1] = -sy2 - f1[1]; f2[2] = -sz2 - f1[2]; - f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; - f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; - f4[2] = a13*vb1z + a23*vb2z + a33*vb3z; + f4[0] = a13 * vb1x + a23 * vb2x + a33 * vb3x; + f4[1] = a13 * vb1y + a23 * vb2y + a33 * vb3y; + f4[2] = a13 * vb1z + a23 * vb2z + a33 * vb3z; f3[0] = sx2 - f4[0]; f3[1] = sy2 - f4[1]; @@ -247,8 +245,8 @@ void ImproperCvff::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, eimproper, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } @@ -257,14 +255,14 @@ void ImproperCvff::compute(int eflag, int vflag) void ImproperCvff::allocate() { allocated = 1; - int n = atom->nimpropertypes; + const int np1 = atom->nimpropertypes + 1; - memory->create(k,n+1,"improper:k"); - memory->create(sign,n+1,"improper:sign"); - memory->create(multiplicity,n+1,"improper:multiplicity"); + memory->create(k, np1, "improper:k"); + memory->create(sign, np1, "improper:sign"); + memory->create(multiplicity, np1, "improper:multiplicity"); - memory->create(setflag,n+1,"improper:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(setflag, np1, "improper:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -273,15 +271,15 @@ void ImproperCvff::allocate() void ImproperCvff::coeff(int narg, char **arg) { - if (narg != 4) error->all(FLERR,"Incorrect args for improper coefficients"); + if (narg != 4) error->all(FLERR, "Incorrect args for improper coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nimpropertypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - int sign_one = utils::inumeric(FLERR,arg[2],false,lmp); - int multiplicity_one = utils::inumeric(FLERR,arg[3],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + int sign_one = utils::inumeric(FLERR, arg[2], false, lmp); + int multiplicity_one = utils::inumeric(FLERR, arg[3], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -292,7 +290,7 @@ void ImproperCvff::coeff(int narg, char **arg) count++; } - if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for improper coefficients"); } /* ---------------------------------------------------------------------- @@ -301,9 +299,9 @@ void ImproperCvff::coeff(int narg, char **arg) void ImproperCvff::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp); - fwrite(&sign[1],sizeof(int),atom->nimpropertypes,fp); - fwrite(&multiplicity[1],sizeof(int),atom->nimpropertypes,fp); + fwrite(&k[1], sizeof(double), atom->nimpropertypes, fp); + fwrite(&sign[1], sizeof(int), atom->nimpropertypes, fp); + fwrite(&multiplicity[1], sizeof(int), atom->nimpropertypes, fp); } /* ---------------------------------------------------------------------- @@ -315,13 +313,13 @@ void ImproperCvff::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); - utils::sfread(FLERR,&sign[1],sizeof(int),atom->nimpropertypes,fp,nullptr,error); - utils::sfread(FLERR,&multiplicity[1],sizeof(int),atom->nimpropertypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &sign[1], sizeof(int), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &multiplicity[1], sizeof(int), atom->nimpropertypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); - MPI_Bcast(&sign[1],atom->nimpropertypes,MPI_INT,0,world); - MPI_Bcast(&multiplicity[1],atom->nimpropertypes,MPI_INT,0,world); + MPI_Bcast(&k[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&sign[1], atom->nimpropertypes, MPI_INT, 0, world); + MPI_Bcast(&multiplicity[1], atom->nimpropertypes, MPI_INT, 0, world); for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; } @@ -333,5 +331,5 @@ void ImproperCvff::read_restart(FILE *fp) void ImproperCvff::write_data(FILE *fp) { for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp,"%d %g %d %d\n",i,k[i],sign[i],multiplicity[i]); + fprintf(fp, "%d %g %d %d\n", i, k[i], sign[i], multiplicity[i]); } diff --git a/src/MOLECULE/improper_harmonic.cpp b/src/MOLECULE/improper_harmonic.cpp index b0414e301b..efcba09ef0 100644 --- a/src/MOLECULE/improper_harmonic.cpp +++ b/src/MOLECULE/improper_harmonic.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -25,14 +24,15 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; -#define TOLERANCE 0.05 -#define SMALL 0.001 +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -ImproperHarmonic::ImproperHarmonic(LAMMPS *lmp) : Improper(lmp) +ImproperHarmonic::ImproperHarmonic(LAMMPS *_lmp) : Improper(_lmp) { writedata = 1; } @@ -52,15 +52,15 @@ ImproperHarmonic::~ImproperHarmonic() void ImproperHarmonic::compute(int eflag, int vflag) { - int i1,i2,i3,i4,n,type; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; - double eimproper,f1[3],f2[3],f3[3],f4[3]; - double ss1,ss2,ss3,r1,r2,r3,c0,c1,c2,s1,s2; - double s12,c,s,domega,a,a11,a22,a33,a12,a13,a23; - double sx2,sy2,sz2; + int i1, i2, i3, i4, n, type; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z; + double eimproper, f1[3], f2[3], f3[3], f4[3]; + double ss1, ss2, ss3, r1, r2, r3, c0, c1, c2, s1, s2; + double s12, c, s, domega, a, a11, a22, a33, a12, a13, a23; + double sx2, sy2, sz2; eimproper = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -90,9 +90,9 @@ void ImproperHarmonic::compute(int eflag, int vflag) vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2]; - ss1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); - ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); - ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); + ss1 = 1.0 / (vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + ss2 = 1.0 / (vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); + ss3 = 1.0 / (vb3x * vb3x + vb3y * vb3y + vb3z * vb3z); r1 = sqrt(ss1); r2 = sqrt(ss2); @@ -104,26 +104,25 @@ void ImproperHarmonic::compute(int eflag, int vflag) c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2; c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; - s1 = 1.0 - c1*c1; + s1 = 1.0 - c1 * c1; if (s1 < SMALL) s1 = SMALL; s1 = 1.0 / s1; - s2 = 1.0 - c2*c2; + s2 = 1.0 - c2 * c2; if (s2 < SMALL) s2 = SMALL; s2 = 1.0 / s2; - s12 = sqrt(s1*s2); - c = (c1*c2 + c0) * s12; + s12 = sqrt(s1 * s2); + c = (c1 * c2 + c0) * s12; // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - s = sqrt(1.0 - c*c); + s = sqrt(1.0 - c * c); if (s < SMALL) s = SMALL; // force & energy @@ -131,33 +130,33 @@ void ImproperHarmonic::compute(int eflag, int vflag) domega = acos(c) - chi[type]; a = k[type] * domega; - if (eflag) eimproper = a*domega; + if (eflag) eimproper = a * domega; - a = -a * 2.0/s; + a = -a * 2.0 / s; c = c * a; s12 = s12 * a; - a11 = c*ss1*s1; - a22 = -ss2 * (2.0*c0*s12 - c*(s1+s2)); - a33 = c*ss3*s2; - a12 = -r1*r2*(c1*c*s1 + c2*s12); - a13 = -r1*r3*s12; - a23 = r2*r3*(c2*c*s2 + c1*s12); + a11 = c * ss1 * s1; + a22 = -ss2 * (2.0 * c0 * s12 - c * (s1 + s2)); + a33 = c * ss3 * s2; + a12 = -r1 * r2 * (c1 * c * s1 + c2 * s12); + a13 = -r1 * r3 * s12; + a23 = r2 * r3 * (c2 * c * s2 + c1 * s12); - sx2 = a22*vb2x + a23*vb3x + a12*vb1x; - sy2 = a22*vb2y + a23*vb3y + a12*vb1y; - sz2 = a22*vb2z + a23*vb3z + a12*vb1z; + sx2 = a22 * vb2x + a23 * vb3x + a12 * vb1x; + sy2 = a22 * vb2y + a23 * vb3y + a12 * vb1y; + sz2 = a22 * vb2z + a23 * vb3z + a12 * vb1z; - f1[0] = a12*vb2x + a13*vb3x + a11*vb1x; - f1[1] = a12*vb2y + a13*vb3y + a11*vb1y; - f1[2] = a12*vb2z + a13*vb3z + a11*vb1z; + f1[0] = a12 * vb2x + a13 * vb3x + a11 * vb1x; + f1[1] = a12 * vb2y + a13 * vb3y + a11 * vb1y; + f1[2] = a12 * vb2z + a13 * vb3z + a11 * vb1z; f2[0] = -sx2 - f1[0]; f2[1] = -sy2 - f1[1]; f2[2] = -sz2 - f1[2]; - f4[0] = a23*vb2x + a33*vb3x + a13*vb1x; - f4[1] = a23*vb2y + a33*vb3y + a13*vb1y; - f4[2] = a23*vb2z + a33*vb3z + a13*vb1z; + f4[0] = a23 * vb2x + a33 * vb3x + a13 * vb1x; + f4[1] = a23 * vb2y + a33 * vb3y + a13 * vb1y; + f4[2] = a23 * vb2z + a33 * vb3z + a13 * vb1z; f3[0] = sx2 - f4[0]; f3[1] = sy2 - f4[1]; @@ -190,8 +189,8 @@ void ImproperHarmonic::compute(int eflag, int vflag) } if (evflag) - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, eimproper, f1, f3, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } @@ -200,13 +199,12 @@ void ImproperHarmonic::compute(int eflag, int vflag) void ImproperHarmonic::allocate() { allocated = 1; - int n = atom->nimpropertypes; + const int np1 = atom->nimpropertypes + 1; - memory->create(k,n+1,"improper:k"); - memory->create(chi,n+1,"improper:chi"); - - memory->create(setflag,n+1,"improper:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(k, np1, "improper:k"); + memory->create(chi, np1, "improper:chi"); + memory->create(setflag, np1, "improper:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -215,26 +213,26 @@ void ImproperHarmonic::allocate() void ImproperHarmonic::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for improper coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nimpropertypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double chi_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double chi_one = utils::numeric(FLERR, arg[2], false, lmp); // convert chi from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - chi[i] = chi_one/180.0 * MY_PI; + chi[i] = DEG2RAD * chi_one; setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for improper coefficients"); } /* ---------------------------------------------------------------------- @@ -243,8 +241,8 @@ void ImproperHarmonic::coeff(int narg, char **arg) void ImproperHarmonic::write_restart(FILE *fp) { - fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp); - fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&k[1], sizeof(double), atom->nimpropertypes, fp); + fwrite(&chi[1], sizeof(double), atom->nimpropertypes, fp); } /* ---------------------------------------------------------------------- @@ -256,11 +254,11 @@ void ImproperHarmonic::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); - utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); + utils::sfread(FLERR, &k[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &chi[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); } - MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world); - MPI_Bcast(&chi[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&chi[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; } @@ -272,5 +270,5 @@ void ImproperHarmonic::read_restart(FILE *fp) void ImproperHarmonic::write_data(FILE *fp) { for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp,"%d %g %g\n",i,k[i],chi[i]/MY_PI*180.0); + fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * chi[i]); } diff --git a/src/MOLECULE/improper_umbrella.cpp b/src/MOLECULE/improper_umbrella.cpp index 2c4c686cc3..aad5f06c67 100644 --- a/src/MOLECULE/improper_umbrella.cpp +++ b/src/MOLECULE/improper_umbrella.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,14 +28,15 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; -#define TOLERANCE 0.05 -#define SMALL 0.001 +static constexpr double TOLERANCE = 0.05; +static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ -ImproperUmbrella::ImproperUmbrella(LAMMPS *lmp) : Improper(lmp) +ImproperUmbrella::ImproperUmbrella(LAMMPS *_lmp) : Improper(_lmp) { writedata = 1; } @@ -57,14 +57,14 @@ ImproperUmbrella::~ImproperUmbrella() void ImproperUmbrella::compute(int eflag, int vflag) { - int i1,i2,i3,i4,n,type; - double eimproper,f1[3],f2[3],f3[3],f4[3]; - double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; - double domega,c,a,s,projhfg,dhax,dhay,dhaz,dahx,dahy,dahz,cotphi; - double ax,ay,az,ra2,rh2,ra,rh,rar,rhr,arx,ary,arz,hrx,hry,hrz; + int i1, i2, i3, i4, n, type; + double eimproper, f1[3], f2[3], f3[3], f4[3]; + double vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, vb3x, vb3y, vb3z; + double domega, c, a, s, projhfg, dhax, dhay, dhaz, dahx, dahy, dahz, cotphi; + double ax, ay, az, ra2, rh2, ra, rh, rar, rhr, arx, ary, arz, hrx, hry, hrz; eimproper = 0.0; - ev_init(eflag,vflag); + ev_init(eflag, vflag); double **x = atom->x; double **f = atom->f; @@ -101,43 +101,42 @@ void ImproperUmbrella::compute(int eflag, int vflag) // c0 calculation // A = vb1 X vb2 is perpendicular to IJK plane - ax = vb1y*vb2z-vb1z*vb2y; - ay = vb1z*vb2x-vb1x*vb2z; - az = vb1x*vb2y-vb1y*vb2x; - ra2 = ax*ax+ay*ay+az*az; - rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; + ax = vb1y * vb2z - vb1z * vb2y; + ay = vb1z * vb2x - vb1x * vb2z; + az = vb1x * vb2y - vb1y * vb2x; + ra2 = ax * ax + ay * ay + az * az; + rh2 = vb3x * vb3x + vb3y * vb3y + vb3z * vb3z; ra = sqrt(ra2); rh = sqrt(rh2); if (ra < SMALL) ra = SMALL; if (rh < SMALL) rh = SMALL; - rar = 1/ra; - rhr = 1/rh; - arx = ax*rar; - ary = ay*rar; - arz = az*rar; - hrx = vb3x*rhr; - hry = vb3y*rhr; - hrz = vb3z*rhr; + rar = 1 / ra; + rhr = 1 / rh; + arx = ax * rar; + ary = ay * rar; + arz = az * rar; + hrx = vb3x * rhr; + hry = vb3y * rhr; + hrz = vb3z * rhr; - c = arx*hrx+ary*hry+arz*hrz; + c = arx * hrx + ary * hry + arz * hrz; // error check - if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) - problem(FLERR, i1, i2, i3, i4); + if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) problem(FLERR, i1, i2, i3, i4); if (c > 1.0) c = 1.0; if (c < -1.0) c = -1.0; - s = sqrt(1.0 - c*c); + s = sqrt(1.0 - c * c); if (s < SMALL) s = SMALL; - cotphi = c/s; + cotphi = c / s; - projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / - sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z); - projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / - sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); + projhfg = + (vb3x * vb1x + vb3y * vb1y + vb3z * vb1z) / sqrt(vb1x * vb1x + vb1y * vb1y + vb1z * vb1z); + projhfg += + (vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) / sqrt(vb2x * vb2x + vb2y * vb2y + vb2z * vb2z); if (projhfg > 0.0) { s *= -1.0; cotphi *= -1.0; @@ -148,7 +147,7 @@ void ImproperUmbrella::compute(int eflag, int vflag) // if w0 != 0: E = 0.5 * C (cos w - cos w0)^2, C = k/(sin(w0)^2 if (w0[type] == 0.0) { - if (eflag) eimproper = kw[type] * (1.0-s); + if (eflag) eimproper = kw[type] * (1.0 - s); a = -kw[type]; } else { domega = s - cos(w0[type]); @@ -159,26 +158,26 @@ void ImproperUmbrella::compute(int eflag, int vflag) // dhax = diffrence between H and A in X direction, etc - a = a*cotphi; - dhax = hrx-c*arx; - dhay = hry-c*ary; - dhaz = hrz-c*arz; + a = a * cotphi; + dhax = hrx - c * arx; + dhay = hry - c * ary; + dhaz = hrz - c * arz; - dahx = arx-c*hrx; - dahy = ary-c*hry; - dahz = arz-c*hrz; + dahx = arx - c * hrx; + dahy = ary - c * hry; + dahz = arz - c * hrz; - f2[0] = (dhay*vb1z - dhaz*vb1y)*rar*a; - f2[1] = (dhaz*vb1x - dhax*vb1z)*rar*a; - f2[2] = (dhax*vb1y - dhay*vb1x)*rar*a; + f2[0] = (dhay * vb1z - dhaz * vb1y) * rar * a; + f2[1] = (dhaz * vb1x - dhax * vb1z) * rar * a; + f2[2] = (dhax * vb1y - dhay * vb1x) * rar * a; - f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; - f3[1] = (-dhaz*vb2x + dhax*vb2z)*rar*a; - f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; + f3[0] = (-dhay * vb2z + dhaz * vb2y) * rar * a; + f3[1] = (-dhaz * vb2x + dhax * vb2z) * rar * a; + f3[2] = (-dhax * vb2y + dhay * vb2x) * rar * a; - f4[0] = dahx*rhr*a; - f4[1] = dahy*rhr*a; - f4[2] = dahz*rhr*a; + f4[0] = dahx * rhr * a; + f4[1] = dahy * rhr * a; + f4[2] = dahz * rhr * a; f1[0] = -(f2[0] + f3[0] + f4[0]); f1[1] = -(f2[1] + f3[1] + f4[1]); @@ -226,8 +225,8 @@ void ImproperUmbrella::compute(int eflag, int vflag) vb3y = x[i4][1] - x[i3][1]; vb3z = x[i4][2] - x[i3][2]; - ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f2,f4, - vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); + ev_tally(i1, i2, i3, i4, nlocal, newton_bond, eimproper, f1, f2, f4, vb1x, vb1y, vb1z, vb2x, + vb2y, vb2z, vb3x, vb3y, vb3z); } } } @@ -237,14 +236,13 @@ void ImproperUmbrella::compute(int eflag, int vflag) void ImproperUmbrella::allocate() { allocated = 1; - int n = atom->nimpropertypes; + const int np1 = atom->nimpropertypes + 1; - memory->create(kw,n+1,"improper:kw"); - memory->create(w0,n+1,"improper:w0"); - memory->create(C,n+1,"improper:C"); - - memory->create(setflag,n+1,"improper:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(kw, np1, "improper:kw"); + memory->create(w0, np1, "improper:w0"); + memory->create(C, np1, "improper:C"); + memory->create(setflag, np1, "improper:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -253,28 +251,30 @@ void ImproperUmbrella::allocate() void ImproperUmbrella::coeff(int narg, char **arg) { - if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (narg != 3) error->all(FLERR, "Incorrect args for improper coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nimpropertypes, ilo, ihi, error); - double k_one = utils::numeric(FLERR,arg[1],false,lmp); - double w_one = utils::numeric(FLERR,arg[2],false,lmp); + double k_one = utils::numeric(FLERR, arg[1], false, lmp); + double w_one = utils::numeric(FLERR, arg[2], false, lmp); // convert w0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { kw[i] = k_one; - w0[i] = w_one/180.0 * MY_PI; - if (w_one == 0) C[i] = 1.0; - else C[i] = kw[i]/(pow(sin(w0[i]),2.0)); + w0[i] = DEG2RAD * w_one; + if (w_one == 0) + C[i] = 1.0; + else + C[i] = kw[i] / (pow(sin(w0[i]), 2.0)); setflag[i] = 1; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for improper coefficients"); } /* ---------------------------------------------------------------------- @@ -283,9 +283,9 @@ void ImproperUmbrella::coeff(int narg, char **arg) void ImproperUmbrella::write_restart(FILE *fp) { - fwrite(&kw[1],sizeof(double),atom->nimpropertypes,fp); - fwrite(&w0[1],sizeof(double),atom->nimpropertypes,fp); - fwrite(&C[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&kw[1], sizeof(double), atom->nimpropertypes, fp); + fwrite(&w0[1], sizeof(double), atom->nimpropertypes, fp); + fwrite(&C[1], sizeof(double), atom->nimpropertypes, fp); } /* ---------------------------------------------------------------------- @@ -297,13 +297,13 @@ void ImproperUmbrella::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&kw[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); - utils::sfread(FLERR,&w0[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); - utils::sfread(FLERR,&C[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error); + utils::sfread(FLERR, &kw[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &w0[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); + utils::sfread(FLERR, &C[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error); } - MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world); - MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); - MPI_Bcast(&C[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&kw[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&w0[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); + MPI_Bcast(&C[1], atom->nimpropertypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; } @@ -315,5 +315,5 @@ void ImproperUmbrella::read_restart(FILE *fp) void ImproperUmbrella::write_data(FILE *fp) { for (int i = 1; i <= atom->nimpropertypes; i++) - fprintf(fp,"%d %g %g\n",i,kw[i],w0[i]/MY_PI*180.0); + fprintf(fp, "%d %g %g\n", i, kw[i], RAD2DEG * w0[i]); } diff --git a/src/OPENMP/pair_harmonic_cut_omp.cpp b/src/OPENMP/pair_harmonic_cut_omp.cpp index dd7be3ba36..4412a72bc3 100644 --- a/src/OPENMP/pair_harmonic_cut_omp.cpp +++ b/src/OPENMP/pair_harmonic_cut_omp.cpp @@ -121,8 +121,8 @@ void PairHarmonicCutOMP::eval(int iifrom, int iito, ThrData *const thr) if (rsq < cutsqi[jtype]) { const double r = sqrt(rsq); const double delta = cut[itype][jtype] - r; - const double philj = factor_lj * delta * k[itype][jtype]; - const double fpair = delta * philj / r; + const double prefactor = factor_lj * delta * k[itype][jtype]; + const double fpair = 2.0 * prefactor / r; fxtmp += delx * fpair; fytmp += dely * fpair; @@ -133,8 +133,10 @@ void PairHarmonicCutOMP::eval(int iifrom, int iito, ThrData *const thr) f[j].z -= delz * fpair; } - if (EVFLAG) + if (EVFLAG) { + const double philj = prefactor * delta; ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, philj, 0.0, fpair, delx, dely, delz, thr); + } } } f[i].x += fxtmp; diff --git a/src/angle.cpp b/src/angle.cpp index d822418141..52d92b72b2 100644 --- a/src/angle.cpp +++ b/src/angle.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,20 +13,20 @@ #include "angle.h" #include "atom.h" +#include "atom_masks.h" #include "comm.h" +#include "error.h" #include "force.h" #include "math_const.h" -#include "suffix.h" -#include "atom_masks.h" #include "memory.h" -#include "error.h" +#include "suffix.h" using namespace LAMMPS_NS; using namespace MathConst; /* ---------------------------------------------------------------------- */ -Angle::Angle(LAMMPS *lmp) : Pointers(lmp) +Angle::Angle(LAMMPS *_lmp) : Pointers(_lmp) { energy = 0.0; virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; @@ -67,10 +66,9 @@ Angle::~Angle() void Angle::init() { - if (!allocated && atom->nangletypes) - error->all(FLERR,"Angle coeffs are not set"); + if (!allocated && atom->nangletypes) error->all(FLERR, "Angle coeffs are not set"); for (int i = 1; i <= atom->nangletypes; i++) - if (setflag[i] == 0) error->all(FLERR,"All angle coeffs are not set"); + if (setflag[i] == 0) error->all(FLERR, "All angle coeffs are not set"); init_style(); } @@ -94,7 +92,7 @@ void Angle::init() void Angle::ev_setup(int eflag, int vflag, int alloc) { - int i,n; + int i, n; evflag = 1; @@ -104,11 +102,9 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) - vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; cvflag_atom = 0; - if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) - cvflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary @@ -117,28 +113,29 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) maxeatom = atom->nmax; if (alloc) { memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"angle:eatom"); + memory->create(eatom, comm->nthreads * maxeatom, "angle:eatom"); } } if (vflag_atom && atom->nmax > maxvatom) { maxvatom = atom->nmax; if (alloc) { memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"angle:vatom"); + memory->create(vatom, comm->nthreads * maxvatom, 6, "angle:vatom"); } } if (cvflag_atom && atom->nmax > maxcvatom) { maxcvatom = atom->nmax; if (alloc) { memory->destroy(cvatom); - memory->create(cvatom,comm->nthreads*maxcvatom,9,"angle:cvatom"); + memory->create(cvatom, comm->nthreads * maxcvatom, 9, "angle:cvatom"); } } // zero accumulators if (eflag_global) energy = 0.0; - if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0; + if (vflag_global) + for (i = 0; i < 6; i++) virial[i] = 0.0; if (eflag_atom && alloc) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; @@ -179,25 +176,25 @@ void Angle::ev_setup(int eflag, int vflag, int alloc) virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3 ------------------------------------------------------------------------- */ -void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, - double eangle, double *f1, double *f3, - double delx1, double dely1, double delz1, - double delx2, double dely2, double delz2) +void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double eangle, double *f1, + double *f3, double delx1, double dely1, double delz1, double delx2, + double dely2, double delz2) { - double eanglethird,v[6]; + double eanglethird, v[6]; if (eflag_either) { if (eflag_global) { - if (newton_bond) energy += eangle; + if (newton_bond) + energy += eangle; else { - eanglethird = THIRD*eangle; + eanglethird = THIRD * eangle; if (i < nlocal) energy += eanglethird; if (j < nlocal) energy += eanglethird; if (k < nlocal) energy += eanglethird; } } if (eflag_atom) { - eanglethird = THIRD*eangle; + eanglethird = THIRD * eangle; if (newton_bond || i < nlocal) eatom[i] += eanglethird; if (newton_bond || j < nlocal) eatom[j] += eanglethird; if (newton_bond || k < nlocal) eatom[k] += eanglethird; @@ -205,12 +202,12 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, } if (vflag_either) { - v[0] = delx1*f1[0] + delx2*f3[0]; - v[1] = dely1*f1[1] + dely2*f3[1]; - v[2] = delz1*f1[2] + delz2*f3[2]; - v[3] = delx1*f1[1] + delx2*f3[1]; - v[4] = delx1*f1[2] + delx2*f3[2]; - v[5] = dely1*f1[2] + dely2*f3[2]; + v[0] = delx1 * f1[0] + delx2 * f3[0]; + v[1] = dely1 * f1[1] + dely2 * f3[1]; + v[2] = delz1 * f1[2] + delz2 * f3[2]; + v[3] = delx1 * f1[1] + delx2 * f3[1]; + v[4] = delx1 * f1[2] + delx2 * f3[2]; + v[5] = dely1 * f1[2] + dely2 * f3[2]; if (vflag_global) { if (newton_bond) { @@ -222,56 +219,56 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, virial[5] += v[5]; } else { if (i < nlocal) { - virial[0] += THIRD*v[0]; - virial[1] += THIRD*v[1]; - virial[2] += THIRD*v[2]; - virial[3] += THIRD*v[3]; - virial[4] += THIRD*v[4]; - virial[5] += THIRD*v[5]; + virial[0] += THIRD * v[0]; + virial[1] += THIRD * v[1]; + virial[2] += THIRD * v[2]; + virial[3] += THIRD * v[3]; + virial[4] += THIRD * v[4]; + virial[5] += THIRD * v[5]; } if (j < nlocal) { - virial[0] += THIRD*v[0]; - virial[1] += THIRD*v[1]; - virial[2] += THIRD*v[2]; - virial[3] += THIRD*v[3]; - virial[4] += THIRD*v[4]; - virial[5] += THIRD*v[5]; + virial[0] += THIRD * v[0]; + virial[1] += THIRD * v[1]; + virial[2] += THIRD * v[2]; + virial[3] += THIRD * v[3]; + virial[4] += THIRD * v[4]; + virial[5] += THIRD * v[5]; } if (k < nlocal) { - virial[0] += THIRD*v[0]; - virial[1] += THIRD*v[1]; - virial[2] += THIRD*v[2]; - virial[3] += THIRD*v[3]; - virial[4] += THIRD*v[4]; - virial[5] += THIRD*v[5]; + virial[0] += THIRD * v[0]; + virial[1] += THIRD * v[1]; + virial[2] += THIRD * v[2]; + virial[3] += THIRD * v[3]; + virial[4] += THIRD * v[4]; + virial[5] += THIRD * v[5]; } } } if (vflag_atom) { if (newton_bond || i < nlocal) { - vatom[i][0] += THIRD*v[0]; - vatom[i][1] += THIRD*v[1]; - vatom[i][2] += THIRD*v[2]; - vatom[i][3] += THIRD*v[3]; - vatom[i][4] += THIRD*v[4]; - vatom[i][5] += THIRD*v[5]; + vatom[i][0] += THIRD * v[0]; + vatom[i][1] += THIRD * v[1]; + vatom[i][2] += THIRD * v[2]; + vatom[i][3] += THIRD * v[3]; + vatom[i][4] += THIRD * v[4]; + vatom[i][5] += THIRD * v[5]; } if (newton_bond || j < nlocal) { - vatom[j][0] += THIRD*v[0]; - vatom[j][1] += THIRD*v[1]; - vatom[j][2] += THIRD*v[2]; - vatom[j][3] += THIRD*v[3]; - vatom[j][4] += THIRD*v[4]; - vatom[j][5] += THIRD*v[5]; + vatom[j][0] += THIRD * v[0]; + vatom[j][1] += THIRD * v[1]; + vatom[j][2] += THIRD * v[2]; + vatom[j][3] += THIRD * v[3]; + vatom[j][4] += THIRD * v[4]; + vatom[j][5] += THIRD * v[5]; } if (newton_bond || k < nlocal) { - vatom[k][0] += THIRD*v[0]; - vatom[k][1] += THIRD*v[1]; - vatom[k][2] += THIRD*v[2]; - vatom[k][3] += THIRD*v[3]; - vatom[k][4] += THIRD*v[4]; - vatom[k][5] += THIRD*v[5]; + vatom[k][0] += THIRD * v[0]; + vatom[k][1] += THIRD * v[1]; + vatom[k][2] += THIRD * v[2]; + vatom[k][3] += THIRD * v[3]; + vatom[k][4] += THIRD * v[4]; + vatom[k][5] += THIRD * v[5]; } } } @@ -289,60 +286,60 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double a1[3]; // a1 = r10 = (2*r12 - r32)/3 - a1[0] = THIRD*(2*delx1-delx2); - a1[1] = THIRD*(2*dely1-dely2); - a1[2] = THIRD*(2*delz1-delz2); + a1[0] = THIRD * (2 * delx1 - delx2); + a1[1] = THIRD * (2 * dely1 - dely2); + a1[2] = THIRD * (2 * delz1 - delz2); - cvatom[i][0] += a1[0]*f1[0]; - cvatom[i][1] += a1[1]*f1[1]; - cvatom[i][2] += a1[2]*f1[2]; - cvatom[i][3] += a1[0]*f1[1]; - cvatom[i][4] += a1[0]*f1[2]; - cvatom[i][5] += a1[1]*f1[2]; - cvatom[i][6] += a1[1]*f1[0]; - cvatom[i][7] += a1[2]*f1[0]; - cvatom[i][8] += a1[2]*f1[1]; + cvatom[i][0] += a1[0] * f1[0]; + cvatom[i][1] += a1[1] * f1[1]; + cvatom[i][2] += a1[2] * f1[2]; + cvatom[i][3] += a1[0] * f1[1]; + cvatom[i][4] += a1[0] * f1[2]; + cvatom[i][5] += a1[1] * f1[2]; + cvatom[i][6] += a1[1] * f1[0]; + cvatom[i][7] += a1[2] * f1[0]; + cvatom[i][8] += a1[2] * f1[1]; } if (newton_bond || j < nlocal) { double a2[3]; double f2[3]; // a2 = r20 = ( -r12 - r32)/3 - a2[0] = THIRD*(-delx1-delx2); - a2[1] = THIRD*(-dely1-dely2); - a2[2] = THIRD*(-delz1-delz2); + a2[0] = THIRD * (-delx1 - delx2); + a2[1] = THIRD * (-dely1 - dely2); + a2[2] = THIRD * (-delz1 - delz2); - f2[0] = - f1[0] - f3[0]; - f2[1] = - f1[1] - f3[1]; - f2[2] = - f1[2] - f3[2]; + f2[0] = -f1[0] - f3[0]; + f2[1] = -f1[1] - f3[1]; + f2[2] = -f1[2] - f3[2]; - cvatom[j][0] += a2[0]*f2[0]; - cvatom[j][1] += a2[1]*f2[1]; - cvatom[j][2] += a2[2]*f2[2]; - cvatom[j][3] += a2[0]*f2[1]; - cvatom[j][4] += a2[0]*f2[2]; - cvatom[j][5] += a2[1]*f2[2]; - cvatom[j][6] += a2[1]*f2[0]; - cvatom[j][7] += a2[2]*f2[0]; - cvatom[j][8] += a2[2]*f2[1]; + cvatom[j][0] += a2[0] * f2[0]; + cvatom[j][1] += a2[1] * f2[1]; + cvatom[j][2] += a2[2] * f2[2]; + cvatom[j][3] += a2[0] * f2[1]; + cvatom[j][4] += a2[0] * f2[2]; + cvatom[j][5] += a2[1] * f2[2]; + cvatom[j][6] += a2[1] * f2[0]; + cvatom[j][7] += a2[2] * f2[0]; + cvatom[j][8] += a2[2] * f2[1]; } if (newton_bond || k < nlocal) { double a3[3]; // a3 = r30 = ( -r12 + 2*r32)/3 - a3[0] = THIRD*(-delx1+2*delx2); - a3[1] = THIRD*(-dely1+2*dely2); - a3[2] = THIRD*(-delz1+2*delz2); + a3[0] = THIRD * (-delx1 + 2 * delx2); + a3[1] = THIRD * (-dely1 + 2 * dely2); + a3[2] = THIRD * (-delz1 + 2 * delz2); - cvatom[k][0] += a3[0]*f3[0]; - cvatom[k][1] += a3[1]*f3[1]; - cvatom[k][2] += a3[2]*f3[2]; - cvatom[k][3] += a3[0]*f3[1]; - cvatom[k][4] += a3[0]*f3[2]; - cvatom[k][5] += a3[1]*f3[2]; - cvatom[k][6] += a3[1]*f3[0]; - cvatom[k][7] += a3[2]*f3[0]; - cvatom[k][8] += a3[2]*f3[1]; + cvatom[k][0] += a3[0] * f3[0]; + cvatom[k][1] += a3[1] * f3[1]; + cvatom[k][2] += a3[2] * f3[2]; + cvatom[k][3] += a3[0] * f3[1]; + cvatom[k][4] += a3[0] * f3[2]; + cvatom[k][5] += a3[1] * f3[2]; + cvatom[k][6] += a3[1] * f3[0]; + cvatom[k][7] += a3[2] * f3[0]; + cvatom[k][8] += a3[2] * f3[1]; } } } @@ -351,8 +348,8 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double Angle::memory_usage() { - double bytes = (double)comm->nthreads*maxeatom * sizeof(double); - bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double); - bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double); + double bytes = (double) comm->nthreads * maxeatom * sizeof(double); + bytes += (double) comm->nthreads * maxvatom * 6 * sizeof(double); + bytes += (double) comm->nthreads * maxcvatom * 9 * sizeof(double); return bytes; } diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index 153a2ad48d..53f5176d30 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,18 +19,19 @@ #include "atom.h" #include "comm.h" +#include "error.h" #include "math_const.h" #include "memory.h" -#include "error.h" #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; /* ---------------------------------------------------------------------- */ -AngleZero::AngleZero(LAMMPS *lmp) : Angle(lmp), coeffflag(1) {} +AngleZero::AngleZero(LAMMPS *_lmp) : Angle(_lmp), coeffflag(1) {} /* ---------------------------------------------------------------------- */ @@ -47,19 +47,20 @@ AngleZero::~AngleZero() void AngleZero::compute(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- */ void AngleZero::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR,"Illegal angle_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command"); if (narg == 1) { - if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal angle_style command"); + if (strcmp("nocoeff", arg[0]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal angle_style command"); } } @@ -68,11 +69,11 @@ void AngleZero::settings(int narg, char **arg) void AngleZero::allocate() { allocated = 1; - int n = atom->nangletypes; + const int np1 = atom->nangletypes + 1; - memory->create(theta0,n+1,"angle:theta0"); - memory->create(setflag,n+1,"angle:setflag"); - for (int i = 1; i <= n; i++) setflag[i] = 0; + memory->create(theta0, np1, "angle:theta0"); + memory->create(setflag, np1, "angle:setflag"); + for (int i = 1; i < np1; i++) setflag[i] = 0; } /* ---------------------------------------------------------------------- @@ -82,27 +83,26 @@ void AngleZero::allocate() void AngleZero::coeff(int narg, char **arg) { if ((narg < 1) || (coeffflag && narg > 2)) - error->all(FLERR,"Incorrect args for angle coefficients"); + error->all(FLERR, "Incorrect args for angle coefficients"); if (!allocated) allocate(); - int ilo,ihi; - utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); + int ilo, ihi; + utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); double theta0_one = 0.0; - if (coeffflag && (narg == 2)) - theta0_one = utils::numeric(FLERR,arg[1],false,lmp); + if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp); // convert theta0 from degrees to radians int count = 0; for (int i = ilo; i <= ihi; i++) { setflag[i] = 1; - theta0[i] = theta0_one/180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; count++; } - if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients"); } /* ---------------------------------------------------------------------- */ @@ -116,8 +116,9 @@ double AngleZero::equilibrium_angle(int i) proc 0 writes out coeffs to restart file ------------------------------------------------------------------------- */ -void AngleZero::write_restart(FILE *fp) { - fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); +void AngleZero::write_restart(FILE *fp) +{ + fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp); } /* ---------------------------------------------------------------------- @@ -129,9 +130,9 @@ void AngleZero::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } - MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; } @@ -141,8 +142,7 @@ void AngleZero::read_restart(FILE *fp) void AngleZero::write_data(FILE *fp) { - for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0); + for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, RAD2DEG * theta0[i]); } /* ---------------------------------------------------------------------- */ diff --git a/src/bond.cpp b/src/bond.cpp index fb313f0170..332e65de9f 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -26,14 +25,14 @@ using namespace LAMMPS_NS; -enum{NONE,LINEAR,SPLINE}; +enum { NONE, LINEAR, SPLINE }; /* ----------------------------------------------------------------------- set bond contribution to Vdwl energy to 0.0 a particular bond style can override this ------------------------------------------------------------------------- */ -Bond::Bond(LAMMPS *lmp) : Pointers(lmp) +Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) { energy = 0.0; virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; @@ -70,10 +69,9 @@ Bond::~Bond() void Bond::init() { - if (!allocated && atom->nbondtypes) - error->all(FLERR,"Bond coeffs are not set"); + if (!allocated && atom->nbondtypes) error->all(FLERR, "Bond coeffs are not set"); for (int i = 1; i <= atom->nbondtypes; i++) - if (setflag[i] == 0) error->all(FLERR,"All bond coeffs are not set"); + if (setflag[i] == 0) error->all(FLERR, "All bond coeffs are not set"); init_style(); } @@ -93,7 +91,7 @@ void Bond::init() void Bond::ev_setup(int eflag, int vflag, int alloc) { - int i,n; + int i, n; evflag = 1; @@ -111,21 +109,22 @@ void Bond::ev_setup(int eflag, int vflag, int alloc) maxeatom = atom->nmax; if (alloc) { memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"bond:eatom"); + memory->create(eatom, comm->nthreads * maxeatom, "bond:eatom"); } } if (vflag_atom && atom->nmax > maxvatom) { maxvatom = atom->nmax; if (alloc) { memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"bond:vatom"); + memory->create(vatom, comm->nthreads * maxvatom, 6, "bond:vatom"); } } // zero accumulators if (eflag_global) energy = 0.0; - if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0; + if (vflag_global) + for (i = 0; i < 6; i++) virial[i] = 0.0; if (eflag_atom && alloc) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; @@ -149,35 +148,35 @@ void Bond::ev_setup(int eflag, int vflag, int alloc) tally energy and virial into global and per-atom accumulators ------------------------------------------------------------------------- */ -void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, - double ebond, double fbond, +void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, double ebond, double fbond, double delx, double dely, double delz) { - double ebondhalf,v[6]; + double ebondhalf, v[6]; if (eflag_either) { if (eflag_global) { - if (newton_bond) energy += ebond; + if (newton_bond) + energy += ebond; else { - ebondhalf = 0.5*ebond; + ebondhalf = 0.5 * ebond; if (i < nlocal) energy += ebondhalf; if (j < nlocal) energy += ebondhalf; } } if (eflag_atom) { - ebondhalf = 0.5*ebond; + ebondhalf = 0.5 * ebond; if (newton_bond || i < nlocal) eatom[i] += ebondhalf; if (newton_bond || j < nlocal) eatom[j] += ebondhalf; } } if (vflag_either) { - v[0] = delx*delx*fbond; - v[1] = dely*dely*fbond; - v[2] = delz*delz*fbond; - v[3] = delx*dely*fbond; - v[4] = delx*delz*fbond; - v[5] = dely*delz*fbond; + v[0] = delx * delx * fbond; + v[1] = dely * dely * fbond; + v[2] = delz * delz * fbond; + v[3] = delx * dely * fbond; + v[4] = delx * delz * fbond; + v[5] = dely * delz * fbond; if (vflag_global) { if (newton_bond) { @@ -189,40 +188,40 @@ void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, virial[5] += v[5]; } else { if (i < nlocal) { - virial[0] += 0.5*v[0]; - virial[1] += 0.5*v[1]; - virial[2] += 0.5*v[2]; - virial[3] += 0.5*v[3]; - virial[4] += 0.5*v[4]; - virial[5] += 0.5*v[5]; + virial[0] += 0.5 * v[0]; + virial[1] += 0.5 * v[1]; + virial[2] += 0.5 * v[2]; + virial[3] += 0.5 * v[3]; + virial[4] += 0.5 * v[4]; + virial[5] += 0.5 * v[5]; } if (j < nlocal) { - virial[0] += 0.5*v[0]; - virial[1] += 0.5*v[1]; - virial[2] += 0.5*v[2]; - virial[3] += 0.5*v[3]; - virial[4] += 0.5*v[4]; - virial[5] += 0.5*v[5]; + virial[0] += 0.5 * v[0]; + virial[1] += 0.5 * v[1]; + virial[2] += 0.5 * v[2]; + virial[3] += 0.5 * v[3]; + virial[4] += 0.5 * v[4]; + virial[5] += 0.5 * v[5]; } } } if (vflag_atom) { if (newton_bond || i < nlocal) { - vatom[i][0] += 0.5*v[0]; - vatom[i][1] += 0.5*v[1]; - vatom[i][2] += 0.5*v[2]; - vatom[i][3] += 0.5*v[3]; - vatom[i][4] += 0.5*v[4]; - vatom[i][5] += 0.5*v[5]; + vatom[i][0] += 0.5 * v[0]; + vatom[i][1] += 0.5 * v[1]; + vatom[i][2] += 0.5 * v[2]; + vatom[i][3] += 0.5 * v[3]; + vatom[i][4] += 0.5 * v[4]; + vatom[i][5] += 0.5 * v[5]; } if (newton_bond || j < nlocal) { - vatom[j][0] += 0.5*v[0]; - vatom[j][1] += 0.5*v[1]; - vatom[j][2] += 0.5*v[2]; - vatom[j][3] += 0.5*v[3]; - vatom[j][4] += 0.5*v[4]; - vatom[j][5] += 0.5*v[5]; + vatom[j][0] += 0.5 * v[0]; + vatom[j][1] += 0.5 * v[1]; + vatom[j][2] += 0.5 * v[2]; + vatom[j][3] += 0.5 * v[3]; + vatom[j][4] += 0.5 * v[4]; + vatom[j][5] += 0.5 * v[5]; } } } @@ -234,26 +233,25 @@ void Bond::ev_tally(int i, int j, int nlocal, int newton_bond, void Bond::write_file(int narg, char **arg) { - if (narg != 6 && narg !=8) error->all(FLERR,"Illegal bond_write command"); + if (narg != 6 && narg != 8) error->all(FLERR, "Illegal bond_write command"); // parse optional arguments int itype = 0; int jtype = 0; if (narg == 8) { - itype = utils::inumeric(FLERR,arg[6],false,lmp); - jtype = utils::inumeric(FLERR,arg[7],false,lmp); + itype = utils::inumeric(FLERR, arg[6], false, lmp); + jtype = utils::inumeric(FLERR, arg[7], false, lmp); if (itype < 1 || itype > atom->ntypes || jtype < 1 || jtype > atom->ntypes) - error->all(FLERR,"Invalid atom types in bond_write command"); + error->all(FLERR, "Invalid atom types in bond_write command"); } - int btype = utils::inumeric(FLERR,arg[0],false,lmp); - int n = utils::inumeric(FLERR,arg[1],false,lmp); - double inner = utils::numeric(FLERR,arg[2],false,lmp); - double outer = utils::numeric(FLERR,arg[3],false,lmp); + int btype = utils::inumeric(FLERR, arg[0], false, lmp); + int n = utils::inumeric(FLERR, arg[1], false, lmp); + double inner = utils::numeric(FLERR, arg[2], false, lmp); + double outer = utils::numeric(FLERR, arg[3], false, lmp); if (inner <= 0.0 || inner >= outer) - error->all(FLERR,"Invalid rlo/rhi values in bond_write command"); - + error->all(FLERR, "Invalid rlo/rhi values in bond_write command"); double r0 = equilibrium_distance(btype); @@ -271,23 +269,24 @@ void Bond::write_file(int narg, char **arg) // - if the file already exists, print a message about appending // while printing the date and check that units are consistent. if (platform::file_is_readable(table_file)) { - std::string units = utils::get_potential_units(table_file,"table"); + std::string units = utils::get_potential_units(table_file, "table"); if (!units.empty() && (units != update->unit_style)) { - error->one(FLERR,"Trying to append to a table file with UNITS: {} while units are {}", + error->one(FLERR, "Trying to append to a table file with UNITS: {} while units are {}", units, update->unit_style); } - std::string date = utils::get_potential_date(table_file,"table"); - utils::logmesg(lmp,"Appending to table file {} with DATE: {}\n", table_file, date); - fp = fopen(table_file.c_str(),"a"); + std::string date = utils::get_potential_date(table_file, "table"); + utils::logmesg(lmp, "Appending to table file {} with DATE: {}\n", table_file, date); + fp = fopen(table_file.c_str(), "a"); } else { - utils::logmesg(lmp,"Creating table file {} with DATE: {}\n", - table_file, utils::current_date()); - fp = fopen(table_file.c_str(),"w"); - if (fp) fmt::print(fp,"# DATE: {} UNITS: {} Created by bond_write\n", - utils::current_date(), update->unit_style); + utils::logmesg(lmp, "Creating table file {} with DATE: {}\n", table_file, + utils::current_date()); + fp = fopen(table_file.c_str(), "w"); + if (fp) + fmt::print(fp, "# DATE: {} UNITS: {} Created by bond_write\n", utils::current_date(), + update->unit_style); } if (fp == nullptr) - error->one(FLERR,"Cannot open bond_write file {}: {}", arg[4], utils::getsyserror()); + error->one(FLERR, "Cannot open bond_write file {}: {}", arg[4], utils::getsyserror()); } // initialize potentials before evaluating bond potential @@ -299,20 +298,20 @@ void Bond::write_file(int narg, char **arg) neighbor->init(); if (comm->me == 0) { - double r,e,f; + double r, e, f; // evaluate energy and force at each of N distances // note that Bond::single() takes r**2 and returns f/r. - fprintf(fp,"# Bond potential %s for bond type %d: i,r,energy,force\n", - force->bond_style,btype); - fprintf(fp,"\n%s\nN %d EQ %.15g\n\n",arg[5],n,r0); + fprintf(fp, "# Bond potential %s for bond type %d: i,r,energy,force\n", force->bond_style, + btype); + fprintf(fp, "\n%s\nN %d EQ %.15g\n\n", arg[5], n, r0); - const double dr = (outer-inner) / static_cast(n-1); + const double dr = (outer - inner) / static_cast(n - 1); for (int i = 0; i < n; i++) { r = inner + dr * static_cast(i); - e = single(btype,r*r,itype,jtype,f); - fprintf(fp,"%d %.15g %.15g %.15g\n",i+1,r,e,f*r); + e = single(btype, r * r, itype, jtype, f); + fprintf(fp, "%d %.15g %.15g %.15g\n", i + 1, r, e, f * r); } fclose(fp); } @@ -322,8 +321,8 @@ void Bond::write_file(int narg, char **arg) double Bond::memory_usage() { - double bytes = (double)comm->nthreads*maxeatom * sizeof(double); - bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double); + double bytes = (double) comm->nthreads * maxeatom * sizeof(double); + bytes += (double) comm->nthreads * maxvatom * 6 * sizeof(double); return bytes; } @@ -332,8 +331,7 @@ double Bond::memory_usage() -------------------------------------------------------------------------- */ void Bond::reinit() { - if (!reinitflag) - error->all(FLERR,"Fix adapt interface to this bond style not supported"); + if (!reinitflag) error->all(FLERR, "Fix adapt interface to this bond style not supported"); init(); } diff --git a/src/dihedral.cpp b/src/dihedral.cpp index a0b6746a2c..5b4f923273 100644 --- a/src/dihedral.cpp +++ b/src/dihedral.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -14,11 +13,11 @@ #include "dihedral.h" #include "atom.h" -#include "comm.h" -#include "force.h" #include "atom_masks.h" -#include "memory.h" +#include "comm.h" #include "error.h" +#include "force.h" +#include "memory.h" #include "suffix.h" #include "update.h" @@ -29,7 +28,7 @@ using namespace LAMMPS_NS; DihedralCharmm will override this ------------------------------------------------------------------------- */ -Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) +Dihedral::Dihedral(LAMMPS *_lmp) : Pointers(_lmp) { energy = 0.0; writedata = 0; @@ -68,10 +67,9 @@ Dihedral::~Dihedral() void Dihedral::init() { - if (!allocated && atom->ndihedraltypes) - error->all(FLERR,"Dihedral coeffs are not set"); + if (!allocated && atom->ndihedraltypes) error->all(FLERR, "Dihedral coeffs are not set"); for (int i = 1; i <= atom->ndihedraltypes; i++) - if (setflag[i] == 0) error->all(FLERR,"All dihedral coeffs are not set"); + if (setflag[i] == 0) error->all(FLERR, "All dihedral coeffs are not set"); init_style(); } @@ -94,7 +92,7 @@ void Dihedral::init() void Dihedral::ev_setup(int eflag, int vflag, int alloc) { - int i,n; + int i, n; evflag = 1; @@ -104,11 +102,9 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) - vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; cvflag_atom = 0; - if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) - cvflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary @@ -117,28 +113,29 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) maxeatom = atom->nmax; if (alloc) { memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"dihedral:eatom"); + memory->create(eatom, comm->nthreads * maxeatom, "dihedral:eatom"); } } if (vflag_atom && atom->nmax > maxvatom) { maxvatom = atom->nmax; if (alloc) { memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"dihedral:vatom"); + memory->create(vatom, comm->nthreads * maxvatom, 6, "dihedral:vatom"); } } if (cvflag_atom && atom->nmax > maxcvatom) { maxcvatom = atom->nmax; if (alloc) { memory->destroy(cvatom); - memory->create(cvatom,comm->nthreads*maxcvatom,9,"dihedral:cvatom"); + memory->create(cvatom, comm->nthreads * maxcvatom, 9, "dihedral:cvatom"); } } // zero accumulators if (eflag_global) energy = 0.0; - if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0; + if (vflag_global) + for (i = 0; i < 6; i++) virial[i] = 0.0; if (eflag_atom && alloc) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; @@ -181,20 +178,19 @@ void Dihedral::ev_setup(int eflag, int vflag, int alloc) = vb1*f1 + vb2*f3 + (vb3+vb2)*f4 ------------------------------------------------------------------------- */ -void Dihedral::ev_tally(int i1, int i2, int i3, int i4, - int nlocal, int newton_bond, - double edihedral, double *f1, double *f3, double *f4, - double vb1x, double vb1y, double vb1z, - double vb2x, double vb2y, double vb2z, +void Dihedral::ev_tally(int i1, int i2, int i3, int i4, int nlocal, int newton_bond, + double edihedral, double *f1, double *f3, double *f4, double vb1x, + double vb1y, double vb1z, double vb2x, double vb2y, double vb2z, double vb3x, double vb3y, double vb3z) { - double edihedralquarter,v[6]; + double edihedralquarter, v[6]; if (eflag_either) { if (eflag_global) { - if (newton_bond) energy += edihedral; + if (newton_bond) + energy += edihedral; else { - edihedralquarter = 0.25*edihedral; + edihedralquarter = 0.25 * edihedral; if (i1 < nlocal) energy += edihedralquarter; if (i2 < nlocal) energy += edihedralquarter; if (i3 < nlocal) energy += edihedralquarter; @@ -202,7 +198,7 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4, } } if (eflag_atom) { - edihedralquarter = 0.25*edihedral; + edihedralquarter = 0.25 * edihedral; if (newton_bond || i1 < nlocal) eatom[i1] += edihedralquarter; if (newton_bond || i2 < nlocal) eatom[i2] += edihedralquarter; if (newton_bond || i3 < nlocal) eatom[i3] += edihedralquarter; @@ -211,12 +207,12 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4, } if (vflag_either) { - v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0]; - v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; - v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2]; - v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1]; - v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2]; - v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2]; + v[0] = vb1x * f1[0] + vb2x * f3[0] + (vb3x + vb2x) * f4[0]; + v[1] = vb1y * f1[1] + vb2y * f3[1] + (vb3y + vb2y) * f4[1]; + v[2] = vb1z * f1[2] + vb2z * f3[2] + (vb3z + vb2z) * f4[2]; + v[3] = vb1x * f1[1] + vb2x * f3[1] + (vb3x + vb2x) * f4[1]; + v[4] = vb1x * f1[2] + vb2x * f3[2] + (vb3x + vb2x) * f4[2]; + v[5] = vb1y * f1[2] + vb2y * f3[2] + (vb3y + vb2y) * f4[2]; if (vflag_global) { if (newton_bond) { @@ -228,72 +224,72 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4, virial[5] += v[5]; } else { if (i1 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i2 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i3 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i4 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } } } if (vflag_atom) { if (newton_bond || i1 < nlocal) { - vatom[i1][0] += 0.25*v[0]; - vatom[i1][1] += 0.25*v[1]; - vatom[i1][2] += 0.25*v[2]; - vatom[i1][3] += 0.25*v[3]; - vatom[i1][4] += 0.25*v[4]; - vatom[i1][5] += 0.25*v[5]; + vatom[i1][0] += 0.25 * v[0]; + vatom[i1][1] += 0.25 * v[1]; + vatom[i1][2] += 0.25 * v[2]; + vatom[i1][3] += 0.25 * v[3]; + vatom[i1][4] += 0.25 * v[4]; + vatom[i1][5] += 0.25 * v[5]; } if (newton_bond || i2 < nlocal) { - vatom[i2][0] += 0.25*v[0]; - vatom[i2][1] += 0.25*v[1]; - vatom[i2][2] += 0.25*v[2]; - vatom[i2][3] += 0.25*v[3]; - vatom[i2][4] += 0.25*v[4]; - vatom[i2][5] += 0.25*v[5]; + vatom[i2][0] += 0.25 * v[0]; + vatom[i2][1] += 0.25 * v[1]; + vatom[i2][2] += 0.25 * v[2]; + vatom[i2][3] += 0.25 * v[3]; + vatom[i2][4] += 0.25 * v[4]; + vatom[i2][5] += 0.25 * v[5]; } if (newton_bond || i3 < nlocal) { - vatom[i3][0] += 0.25*v[0]; - vatom[i3][1] += 0.25*v[1]; - vatom[i3][2] += 0.25*v[2]; - vatom[i3][3] += 0.25*v[3]; - vatom[i3][4] += 0.25*v[4]; - vatom[i3][5] += 0.25*v[5]; + vatom[i3][0] += 0.25 * v[0]; + vatom[i3][1] += 0.25 * v[1]; + vatom[i3][2] += 0.25 * v[2]; + vatom[i3][3] += 0.25 * v[3]; + vatom[i3][4] += 0.25 * v[4]; + vatom[i3][5] += 0.25 * v[5]; } if (newton_bond || i4 < nlocal) { - vatom[i4][0] += 0.25*v[0]; - vatom[i4][1] += 0.25*v[1]; - vatom[i4][2] += 0.25*v[2]; - vatom[i4][3] += 0.25*v[3]; - vatom[i4][4] += 0.25*v[4]; - vatom[i4][5] += 0.25*v[5]; + vatom[i4][0] += 0.25 * v[0]; + vatom[i4][1] += 0.25 * v[1]; + vatom[i4][2] += 0.25 * v[2]; + vatom[i4][3] += 0.25 * v[3]; + vatom[i4][4] += 0.25 * v[4]; + vatom[i4][5] += 0.25 * v[5]; } } } @@ -312,99 +308,97 @@ void Dihedral::ev_tally(int i1, int i2, int i3, int i4, double a1[3]; // a1 = r10 = (3*r12 - 2*r32 - r43)/4 - a1[0] = 0.25*(3*vb1x - 2*vb2x - vb3x); - a1[1] = 0.25*(3*vb1y - 2*vb2y - vb3y); - a1[2] = 0.25*(3*vb1z - 2*vb2z - vb3z); + a1[0] = 0.25 * (3 * vb1x - 2 * vb2x - vb3x); + a1[1] = 0.25 * (3 * vb1y - 2 * vb2y - vb3y); + a1[2] = 0.25 * (3 * vb1z - 2 * vb2z - vb3z); - cvatom[i1][0] += a1[0]*f1[0]; - cvatom[i1][1] += a1[1]*f1[1]; - cvatom[i1][2] += a1[2]*f1[2]; - cvatom[i1][3] += a1[0]*f1[1]; - cvatom[i1][4] += a1[0]*f1[2]; - cvatom[i1][5] += a1[1]*f1[2]; - cvatom[i1][6] += a1[1]*f1[0]; - cvatom[i1][7] += a1[2]*f1[0]; - cvatom[i1][8] += a1[2]*f1[1]; + cvatom[i1][0] += a1[0] * f1[0]; + cvatom[i1][1] += a1[1] * f1[1]; + cvatom[i1][2] += a1[2] * f1[2]; + cvatom[i1][3] += a1[0] * f1[1]; + cvatom[i1][4] += a1[0] * f1[2]; + cvatom[i1][5] += a1[1] * f1[2]; + cvatom[i1][6] += a1[1] * f1[0]; + cvatom[i1][7] += a1[2] * f1[0]; + cvatom[i1][8] += a1[2] * f1[1]; } if (newton_bond || i2 < nlocal) { double a2[3]; double f2[3]; // a2 = r20 = ( -r12 - 2*r32 - r43)/4 - a2[0] = 0.25*(-vb1x - 2*vb2x - vb3x); - a2[1] = 0.25*(-vb1y - 2*vb2y - vb3y); - a2[2] = 0.25*(-vb1z - 2*vb2z - vb3z); + a2[0] = 0.25 * (-vb1x - 2 * vb2x - vb3x); + a2[1] = 0.25 * (-vb1y - 2 * vb2y - vb3y); + a2[2] = 0.25 * (-vb1z - 2 * vb2z - vb3z); - f2[0] = - f1[0] - f3[0] - f4[0]; - f2[1] = - f1[1] - f3[1] - f4[1]; - f2[2] = - f1[2] - f3[2] - f4[2]; + f2[0] = -f1[0] - f3[0] - f4[0]; + f2[1] = -f1[1] - f3[1] - f4[1]; + f2[2] = -f1[2] - f3[2] - f4[2]; - cvatom[i2][0] += a2[0]*f2[0]; - cvatom[i2][1] += a2[1]*f2[1]; - cvatom[i2][2] += a2[2]*f2[2]; - cvatom[i2][3] += a2[0]*f2[1]; - cvatom[i2][4] += a2[0]*f2[2]; - cvatom[i2][5] += a2[1]*f2[2]; - cvatom[i2][6] += a2[1]*f2[0]; - cvatom[i2][7] += a2[2]*f2[0]; - cvatom[i2][8] += a2[2]*f2[1]; + cvatom[i2][0] += a2[0] * f2[0]; + cvatom[i2][1] += a2[1] * f2[1]; + cvatom[i2][2] += a2[2] * f2[2]; + cvatom[i2][3] += a2[0] * f2[1]; + cvatom[i2][4] += a2[0] * f2[2]; + cvatom[i2][5] += a2[1] * f2[2]; + cvatom[i2][6] += a2[1] * f2[0]; + cvatom[i2][7] += a2[2] * f2[0]; + cvatom[i2][8] += a2[2] * f2[1]; } if (newton_bond || i3 < nlocal) { double a3[3]; // a3 = r30 = ( -r12 + 2*r32 - r43)/4 - a3[0] = 0.25*(-vb1x + 2*vb2x - vb3x); - a3[1] = 0.25*(-vb1y + 2*vb2y - vb3y); - a3[2] = 0.25*(-vb1z + 2*vb2z - vb3z); + a3[0] = 0.25 * (-vb1x + 2 * vb2x - vb3x); + a3[1] = 0.25 * (-vb1y + 2 * vb2y - vb3y); + a3[2] = 0.25 * (-vb1z + 2 * vb2z - vb3z); - cvatom[i3][0] += a3[0]*f3[0]; - cvatom[i3][1] += a3[1]*f3[1]; - cvatom[i3][2] += a3[2]*f3[2]; - cvatom[i3][3] += a3[0]*f3[1]; - cvatom[i3][4] += a3[0]*f3[2]; - cvatom[i3][5] += a3[1]*f3[2]; - cvatom[i3][6] += a3[1]*f3[0]; - cvatom[i3][7] += a3[2]*f3[0]; - cvatom[i3][8] += a3[2]*f3[1]; + cvatom[i3][0] += a3[0] * f3[0]; + cvatom[i3][1] += a3[1] * f3[1]; + cvatom[i3][2] += a3[2] * f3[2]; + cvatom[i3][3] += a3[0] * f3[1]; + cvatom[i3][4] += a3[0] * f3[2]; + cvatom[i3][5] += a3[1] * f3[2]; + cvatom[i3][6] += a3[1] * f3[0]; + cvatom[i3][7] += a3[2] * f3[0]; + cvatom[i3][8] += a3[2] * f3[1]; } if (newton_bond || i4 < nlocal) { double a4[3]; // a4 = r40 = ( -r12 + 2*r32 + 3*r43)/4 - a4[0] = 0.25*(-vb1x + 2*vb2x + 3*vb3x); - a4[1] = 0.25*(-vb1y + 2*vb2y + 3*vb3y); - a4[2] = 0.25*(-vb1z + 2*vb2z + 3*vb3z); + a4[0] = 0.25 * (-vb1x + 2 * vb2x + 3 * vb3x); + a4[1] = 0.25 * (-vb1y + 2 * vb2y + 3 * vb3y); + a4[2] = 0.25 * (-vb1z + 2 * vb2z + 3 * vb3z); - cvatom[i4][0] += a4[0]*f4[0]; - cvatom[i4][1] += a4[1]*f4[1]; - cvatom[i4][2] += a4[2]*f4[2]; - cvatom[i4][3] += a4[0]*f4[1]; - cvatom[i4][4] += a4[0]*f4[2]; - cvatom[i4][5] += a4[1]*f4[2]; - cvatom[i4][6] += a4[1]*f4[0]; - cvatom[i4][7] += a4[2]*f4[0]; - cvatom[i4][8] += a4[2]*f4[1]; + cvatom[i4][0] += a4[0] * f4[0]; + cvatom[i4][1] += a4[1] * f4[1]; + cvatom[i4][2] += a4[2] * f4[2]; + cvatom[i4][3] += a4[0] * f4[1]; + cvatom[i4][4] += a4[0] * f4[2]; + cvatom[i4][5] += a4[1] * f4[2]; + cvatom[i4][6] += a4[1] * f4[0]; + cvatom[i4][7] += a4[2] * f4[0]; + cvatom[i4][8] += a4[2] * f4[1]; } } } /* ---------------------------------------------------------------------- */ -void Dihedral::problem(const char *filename, int lineno, - int i1, int i2, int i3, int i4) +void Dihedral::problem(const char *filename, int lineno, int i1, int i2, int i3, int i4) { const auto x = atom->x; - auto warn = fmt::format("Dihedral problem: {} {} {} {} {} {}\n", - comm->me, update->ntimestep, atom->tag[i1], - atom->tag[i2], atom->tag[i3], atom->tag[i4]); - warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i1][0],x[i1][1],x[i1][2]); - warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i2][0],x[i2][1],x[i2][2]); - warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i3][0],x[i3][1],x[i3][2]); - warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}", - comm->me,x[i4][0],x[i4][1],x[i4][2]); + auto warn = fmt::format("Dihedral problem: {} {} {} {} {} {}\n", comm->me, update->ntimestep, + atom->tag[i1], atom->tag[i2], atom->tag[i3], atom->tag[i4]); + warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i1][0], x[i1][1], + x[i1][2]); + warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i2][0], x[i2][1], + x[i2][2]); + warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i3][0], x[i3][1], + x[i3][2]); + warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}", comm->me, x[i4][0], x[i4][1], + x[i4][2]); error->warning(filename, lineno, warn); } @@ -412,8 +406,8 @@ void Dihedral::problem(const char *filename, int lineno, double Dihedral::memory_usage() { - double bytes = (double)comm->nthreads*maxeatom * sizeof(double); - bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double); - bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double); + double bytes = (double) comm->nthreads * maxeatom * sizeof(double); + bytes += (double) comm->nthreads * maxvatom * 6 * sizeof(double); + bytes += (double) comm->nthreads * maxcvatom * 9 * sizeof(double); return bytes; } diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index 88298c1241..c63f3c6592 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -37,13 +37,14 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::MY_2PI; enum{MOVE,RAMP,RANDOM,ROTATE}; /* ---------------------------------------------------------------------- */ -DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Command(lmp) +DisplaceAtoms::DisplaceAtoms(LAMMPS *_lmp) : Command(_lmp) { mvec = nullptr; } @@ -235,7 +236,7 @@ void DisplaceAtoms::command(int narg, char **arg) runit[1] = axis[1]/len; runit[2] = axis[2]/len; - double angle = MY_PI*theta/180.0; + double angle = DEG2RAD*theta; double cosine = cos(angle); double sine = sin(angle); diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 0e47671bb9..5d371d3145 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -322,23 +322,21 @@ void DumpCustom::init_style() // check that fix frequency is acceptable for (i = 0; i < ncompute; i++) { - int icompute = modify->find_compute(id_compute[i]); - if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID"); - compute[i] = modify->compute[icompute]; + compute[i] = modify->get_compute_by_id(id_compute[i]); + if (!compute[i]) error->all(FLERR,"Could not find dump custom compute ID {}",id_compute[i]); } for (i = 0; i < nfix; i++) { - int ifix = modify->find_fix(id_fix[i]); - if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID"); - fix[i] = modify->fix[ifix]; - if (nevery % modify->fix[ifix]->peratom_freq) + fix[i] = modify->get_fix_by_id(id_fix[i]); + if (!fix[i]) error->all(FLERR,"Could not find dump custom fix ID {}", id_fix[i]); + if (nevery % fix[i]->peratom_freq) error->all(FLERR,"Dump custom and fix not computed at compatible times"); } for (i = 0; i < nvariable; i++) { int ivariable = input->variable->find(id_variable[i]); if (ivariable < 0) - error->all(FLERR,"Could not find dump custom variable name"); + error->all(FLERR,"Could not find dump custom variable name {}", id_variable[i]); variable[i] = ivariable; } @@ -1446,10 +1444,12 @@ int DumpCustom::parse_fields(int narg, char **arg) } else { int n,flag,cols; - ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE - |ArgInfo::DNAME|ArgInfo::INAME); + ArgInfo argi(arg[iarg], ArgInfo::COMPUTE | ArgInfo::FIX | ArgInfo::VARIABLE | + ArgInfo::DNAME | ArgInfo::INAME); argindex[iarg] = argi.get_index1(); auto name = argi.get_name(); + Compute *icompute = nullptr; + Fix *ifix = nullptr; switch (argi.get_type()) { @@ -1464,16 +1464,15 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_compute; vtype[iarg] = Dump::DOUBLE; - n = modify->find_compute(name); - if (n < 0) error->all(FLERR,"Could not find dump custom compute ID: {}",name); - if (modify->compute[n]->peratom_flag == 0) + icompute = modify->get_compute_by_id(name); + if (!icompute) error->all(FLERR,"Could not find dump custom compute ID: {}",name); + if (icompute->peratom_flag == 0) error->all(FLERR,"Dump custom compute {} does not compute per-atom info",name); - if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) + if (argi.get_dim() == 0 && icompute->size_peratom_cols > 0) error->all(FLERR,"Dump custom compute {} does not calculate per-atom vector",name); - if (argi.get_dim() > 0 && modify->compute[n]->size_peratom_cols == 0) + if (argi.get_dim() > 0 && icompute->size_peratom_cols == 0) error->all(FLERR,"Dump custom compute {} does not calculate per-atom array",name); - if (argi.get_dim() > 0 && - argi.get_index1() > modify->compute[n]->size_peratom_cols) + if (argi.get_dim() > 0 && argi.get_index1() > icompute->size_peratom_cols) error->all(FLERR,"Dump custom compute {} vector is accessed out-of-range",name); field2index[iarg] = add_compute(name); @@ -1486,16 +1485,15 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[iarg] = &DumpCustom::pack_fix; vtype[iarg] = Dump::DOUBLE; - n = modify->find_fix(name); - if (n < 0) error->all(FLERR,"Could not find dump custom fix ID: {}",name); - if (modify->fix[n]->peratom_flag == 0) + ifix = modify->get_fix_by_id(name); + if (!ifix) error->all(FLERR,"Could not find dump custom fix ID: {}",name); + if (ifix->peratom_flag == 0) error->all(FLERR,"Dump custom fix {} does not compute per-atom info",name); - if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) + if (argi.get_dim() == 0 && ifix->size_peratom_cols > 0) error->all(FLERR,"Dump custom fix {} does not compute per-atom vector",name); - if (argi.get_dim() > 0 && modify->fix[n]->size_peratom_cols == 0) + if (argi.get_dim() > 0 && ifix->size_peratom_cols == 0) error->all(FLERR,"Dump custom fix {} does not compute per-atom array",name); - if (argi.get_dim() > 0 && - argi.get_index1() > modify->fix[n]->size_peratom_cols) + if (argi.get_dim() > 0 && argi.get_index1() > ifix->size_peratom_cols) error->all(FLERR,"Dump custom fix {} vector is accessed out-of-range",name); field2index[iarg] = add_fix(name); @@ -1878,10 +1876,12 @@ int DumpCustom::modify_param(int narg, char **arg) memory->grow(argindex,nfield+nthresh+1,"dump:argindex"); int n,flag,cols; - ArgInfo argi(arg[1],ArgInfo::COMPUTE|ArgInfo::FIX|ArgInfo::VARIABLE - |ArgInfo::DNAME|ArgInfo::INAME); + ArgInfo argi(arg[1], ArgInfo::COMPUTE | ArgInfo::FIX | ArgInfo::VARIABLE | + ArgInfo::DNAME | ArgInfo::INAME); argindex[nfield+nthresh] = argi.get_index1(); auto name = argi.get_name(); + Compute *icompute = nullptr; + Fix *ifix = nullptr; switch (argi.get_type()) { @@ -1894,17 +1894,16 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::COMPUTE: thresh_array[nthresh] = COMPUTE; - n = modify->find_compute(name); - if (n < 0) error->all(FLERR,"Could not find dump modify compute ID: {}",name); - if (modify->compute[n]->peratom_flag == 0) + icompute = modify->get_compute_by_id(name); + if (!icompute) error->all(FLERR,"Could not find dump modify compute ID {}",name); + if (icompute->peratom_flag == 0) error->all(FLERR,"Dump modify compute ID {} does not compute per-atom info",name); - if (argi.get_dim() == 0 && modify->compute[n]->size_peratom_cols > 0) + if (argi.get_dim() == 0 && icompute->size_peratom_cols > 0) error->all(FLERR,"Dump modify compute ID {} does not compute per-atom vector",name); - if (argi.get_index1() > 0 && modify->compute[n]->size_peratom_cols == 0) + if (argi.get_index1() > 0 && icompute->size_peratom_cols == 0) error->all(FLERR,"Dump modify compute ID {} does not compute per-atom array",name); - if (argi.get_index1() > 0 && - argi.get_index1() > modify->compute[n]->size_peratom_cols) + if (argi.get_index1() > 0 && argi.get_index1() > icompute->size_peratom_cols) error->all(FLERR,"Dump modify compute ID {} vector is not large enough",name); field2index[nfield+nthresh] = add_compute(name); @@ -1915,16 +1914,17 @@ int DumpCustom::modify_param(int narg, char **arg) case ArgInfo::FIX: thresh_array[nthresh] = FIX; - n = modify->find_fix(name); - if (n < 0) error->all(FLERR,"Could not find dump modify fix ID: {}",name); - if (modify->fix[n]->peratom_flag == 0) + ifix = modify->get_fix_by_id(name); + if (!ifix) error->all(FLERR,"Could not find dump modify fix ID: {}",name); + + if (ifix->peratom_flag == 0) error->all(FLERR,"Dump modify fix ID {} does not compute per-atom info",name); - if (argi.get_dim() == 0 && modify->fix[n]->size_peratom_cols > 0) + if (argi.get_dim() == 0 && ifix->size_peratom_cols > 0) error->all(FLERR,"Dump modify fix ID {} does not compute per-atom vector",name); - if (argi.get_index1() > 0 && modify->fix[n]->size_peratom_cols == 0) + if (argi.get_index1() > 0 && ifix->size_peratom_cols == 0) error->all(FLERR,"Dump modify fix ID {} does not compute per-atom array",name); - if (argi.get_index1() > 0 && argi.get_index1() > modify->fix[n]->size_peratom_cols) + if (argi.get_index1() > 0 && argi.get_index1() > ifix->size_peratom_cols) error->all(FLERR,"Dump modify fix ID {} vector is not large enough",name); field2index[nfield+nthresh] = add_fix(name); diff --git a/src/dump_image.cpp b/src/dump_image.cpp index e4d55e2798..0179878111 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -40,7 +40,7 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; #define BIG 1.0e20 @@ -228,18 +228,15 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : if (utils::strmatch(arg[iarg+1],"^v_")) { thetastr = utils::strdup(arg[iarg+1]+2); } else { - double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp); + const double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (theta < 0.0 || theta > 180.0) error->all(FLERR,"Invalid dump image theta value"); - theta *= MY_PI/180.0; - image->theta = theta; + image->theta = DEG2RAD * theta; } if (utils::strmatch(arg[iarg+2],"^v_")) { phistr = utils::strdup(arg[iarg+2]+2); } else { - double phi = utils::numeric(FLERR,arg[iarg+2],false,lmp); - phi *= MY_PI/180.0; - image->phi = phi; + image->phi = DEG2RAD * utils::numeric(FLERR,arg[iarg+2],false,lmp); } iarg += 3; @@ -354,9 +351,9 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : if (lineflag || triflag || bodyflag) extraflag = 1; if (fixflag) { - int ifix = modify->find_fix(fixID); - if (ifix < 0) error->all(FLERR,"Fix ID for dump image does not exist"); - fixptr = modify->fix[ifix]; + fixptr = modify->get_fix_by_id(fixID); + if (!fixptr) error->all(FLERR,"Fix ID {} for dump image does not exist", fixID); + } // allocate image buffer now that image size is known @@ -652,18 +649,13 @@ void DumpImage::view_params() // view direction theta and phi if (thetastr) { - double theta = input->variable->compute_equal(thetavar); + const double theta = input->variable->compute_equal(thetavar); if (theta < 0.0 || theta > 180.0) error->all(FLERR,"Invalid dump image theta value"); - theta *= MY_PI/180.0; - image->theta = theta; + image->theta = DEG2RAD * theta; } - if (phistr) { - double phi = input->variable->compute_equal(phivar); - phi *= MY_PI/180.0; - image->phi = phi; - } + if (phistr) image->phi = DEG2RAD * input->variable->compute_equal(phivar); // up vector diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 96d8944e2f..8ed1f62fe2 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -197,17 +197,15 @@ void DumpLocal::init_style() // check that fix frequency is acceptable for (i = 0; i < ncompute; i++) { - int icompute = modify->find_compute(id_compute[i]); - if (icompute < 0) error->all(FLERR,"Could not find dump local compute ID"); - compute[i] = modify->compute[icompute]; + compute[i] = modify->get_compute_by_id(id_compute[i]); + if (!compute[i]) error->all(FLERR,"Could not find dump local compute ID {}",id_compute[i]); } for (i = 0; i < nfix; i++) { - int ifix = modify->find_fix(id_fix[i]); - if (ifix < 0) error->all(FLERR,"Could not find dump local fix ID"); - fix[i] = modify->fix[ifix]; - if (nevery % modify->fix[ifix]->local_freq) - error->all(FLERR,"Dump local and fix not computed at compatible times"); + fix[i] = modify->get_fix_by_id(id_fix[i]); + if (!fix[i]) error->all(FLERR,"Could not find dump local fix ID {}", id_fix[i]); + if (nevery % fix[i]->local_freq) + error->all(FLERR,"Dump local and fix {} not computed at compatible times", id_fix[i]); } // open single file, one time only @@ -442,6 +440,9 @@ void DumpLocal::parse_fields(int narg, char **arg) computefixflag = 1; vtype[iarg] = Dump::DOUBLE; argindex[iarg] = argi.get_index1(); + auto name = argi.get_name(); + Compute *icompute = nullptr; + Fix *ifix = nullptr; switch (argi.get_type()) { @@ -451,19 +452,18 @@ void DumpLocal::parse_fields(int narg, char **arg) case ArgInfo::COMPUTE: pack_choice[iarg] = &DumpLocal::pack_compute; - n = modify->find_compute(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump local compute ID"); - if (modify->compute[n]->local_flag == 0) - error->all(FLERR,"Dump local compute does not compute local info"); - if (argi.get_dim() == 0 && modify->compute[n]->size_local_cols > 0) - error->all(FLERR,"Dump local compute does not calculate local vector"); - if (argi.get_index1() > 0 && modify->compute[n]->size_local_cols == 0) - error->all(FLERR,"Dump local compute does not calculate local array"); - if (argi.get_index1() > 0 && - argi.get_index1() > modify->compute[n]->size_local_cols) - error->all(FLERR,"Dump local compute vector is accessed out-of-range"); + icompute = modify->get_compute_by_id(name); + if (!icompute) error->all(FLERR,"Could not find dump local compute ID {}",name); + if (icompute->local_flag == 0) + error->all(FLERR,"Dump local compute {} does not compute local info", name); + if (argi.get_dim() == 0 && icompute->size_local_cols > 0) + error->all(FLERR,"Dump local compute {} does not calculate local vector", name); + if (argi.get_index1() > 0 && icompute->size_local_cols == 0) + error->all(FLERR,"Dump local compute {} does not calculate local array", name); + if (argi.get_index1() > 0 && argi.get_index1() > icompute->size_local_cols) + error->all(FLERR,"Dump local compute {} vector is accessed out-of-range", name); - field2index[iarg] = add_compute(argi.get_name()); + field2index[iarg] = add_compute(name); break; // fix value = f_ID @@ -472,26 +472,25 @@ void DumpLocal::parse_fields(int narg, char **arg) case ArgInfo::FIX: pack_choice[iarg] = &DumpLocal::pack_fix; - n = modify->find_fix(argi.get_name()); - if (n < 0) error->all(FLERR,"Could not find dump local fix ID"); - if (modify->fix[n]->local_flag == 0) - error->all(FLERR,"Dump local fix does not compute local info"); - if (argi.get_dim() == 0 && modify->fix[n]->size_local_cols > 0) - error->all(FLERR,"Dump local fix does not compute local vector"); - if (argi.get_index1() > 0 && modify->fix[n]->size_local_cols == 0) - error->all(FLERR,"Dump local fix does not compute local array"); - if (argi.get_index1() > 0 && - argi.get_index1() > modify->fix[n]->size_local_cols) - error->all(FLERR,"Dump local fix vector is accessed out-of-range"); + ifix = modify->get_fix_by_id(name); + if (!ifix) error->all(FLERR,"Could not find dump local fix ID {}", name); + if (ifix->local_flag == 0) + error->all(FLERR,"Dump local fix {} does not compute local info", name); + if (argi.get_dim() == 0 && ifix->size_local_cols > 0) + error->all(FLERR,"Dump local fix {} does not compute local vector", name); + if (argi.get_index1() > 0 && ifix->size_local_cols == 0) + error->all(FLERR,"Dump local fix {} does not compute local array", name); + if (argi.get_index1() > 0 && argi.get_index1() > ifix->size_local_cols) + error->all(FLERR,"Dump local fix {} vector is accessed out-of-range", name); - field2index[iarg] = add_fix(argi.get_name()); + field2index[iarg] = add_fix(name); break; case ArgInfo::NONE: // fallthrough case ArgInfo::UNKNOWN: // fallthrough default: - error->all(FLERR,"Invalid attribute in dump local command"); - break; + error->all(FLERR,"Invalid attribute {} in dump local command",arg[iarg]); + break; } } } diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 16cd97469d..b206bae5b8 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -29,14 +29,14 @@ using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathConst; +using MathConst::DEG2RAD; enum{CHUTE,SPHERICAL,VECTOR}; /* ---------------------------------------------------------------------- */ -FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), +FixGravity::FixGravity(LAMMPS *_lmp, int narg, char **arg) : + Fix(_lmp, narg, arg), mstr(nullptr), vstr(nullptr), pstr(nullptr), tstr(nullptr), xstr(nullptr), ystr(nullptr), zstr(nullptr) { @@ -135,7 +135,6 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : // initializations - degree2rad = MY_PI/180.0; time_origin = update->ntimestep; eflag = 0; @@ -328,12 +327,12 @@ void FixGravity::set_acceleration() theta = 180.0 - vert; } if (domain->dimension == 3) { - xgrav = sin(degree2rad * theta) * cos(degree2rad * phi); - ygrav = sin(degree2rad * theta) * sin(degree2rad * phi); - zgrav = cos(degree2rad * theta); + xgrav = sin(DEG2RAD * theta) * cos(DEG2RAD * phi); + ygrav = sin(DEG2RAD * theta) * sin(DEG2RAD * phi); + zgrav = cos(DEG2RAD * theta); } else { - xgrav = sin(degree2rad * theta); - ygrav = cos(degree2rad * theta); + xgrav = sin(DEG2RAD * theta); + ygrav = cos(DEG2RAD * theta); zgrav = 0.0; } } else if (style == VECTOR) { diff --git a/src/fix_gravity.h b/src/fix_gravity.h index e4309501ef..90041fdca8 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -45,7 +45,6 @@ class FixGravity : public Fix { double vert, phi, theta; double xdir, ydir, zdir; double xgrav, ygrav, zgrav, xacc, yacc, zacc; - double degree2rad; int ilevel_respa; int time_origin; double gvec[3]; diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index fc3356f88d..6b190df997 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -33,7 +33,7 @@ using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathConst; +using MathConst::DEG2RAD; enum{BOND,LBOUND,ANGLE,DIHEDRAL}; @@ -119,8 +119,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][2] = utils::tnumeric(FLERR,arg[iarg+3],false,lmp); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); - target[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); - target[nrestrain] *= MY_PI / 180.0; + target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+6],false,lmp); iarg += 7; } else if (strcmp(arg[iarg],"dihedral") == 0) { if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command"); @@ -132,8 +131,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : ids[nrestrain][3] = utils::tnumeric(FLERR,arg[iarg+4],false,lmp); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); - target[nrestrain] = utils::numeric(FLERR,arg[iarg+7],false,lmp); - target[nrestrain] *= MY_PI / 180.0; + target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+7],false,lmp); cos_target[nrestrain] = cos(target[nrestrain]); sin_target[nrestrain] = sin(target[nrestrain]); iarg += 8; diff --git a/src/image.cpp b/src/image.cpp index 33127fcf89..ee686bd653 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -40,7 +40,9 @@ #endif using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::MY_PI; +using MathConst::MY_PI4; #define NCOLORS 140 #define NELEMENTS 109 @@ -61,8 +63,8 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp) // defaults for 3d viz width = height = 512; - theta = 60.0 * MY_PI/180.0; - phi = 30.0 * MY_PI/180.0; + theta = 60.0 * DEG2RAD; + phi = 30.0 * DEG2RAD; zoom = 1.0; persp = 0.0; shiny = 1.0; diff --git a/src/improper.cpp b/src/improper.cpp index 00033880f0..7ba39368b7 100644 --- a/src/improper.cpp +++ b/src/improper.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -27,7 +26,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -Improper::Improper(LAMMPS *lmp) : Pointers(lmp) +Improper::Improper(LAMMPS *_lmp) : Pointers(_lmp) { energy = 0.0; writedata = 0; @@ -66,10 +65,9 @@ Improper::~Improper() void Improper::init() { - if (!allocated && atom->nimpropertypes) - error->all(FLERR,"Improper coeffs are not set"); + if (!allocated && atom->nimpropertypes) error->all(FLERR, "Improper coeffs are not set"); for (int i = 1; i <= atom->nimpropertypes; i++) - if (setflag[i] == 0) error->all(FLERR,"All improper coeffs are not set"); + if (setflag[i] == 0) error->all(FLERR, "All improper coeffs are not set"); init_style(); } @@ -93,7 +91,7 @@ void Improper::init() void Improper::ev_setup(int eflag, int vflag, int alloc) { - int i,n; + int i, n; evflag = 1; @@ -103,11 +101,9 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) vflag_global = vflag & (VIRIAL_PAIR | VIRIAL_FDOTR); vflag_atom = vflag & VIRIAL_ATOM; - if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) - vflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag != CENTROID_AVAIL) vflag_atom = 1; cvflag_atom = 0; - if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) - cvflag_atom = 1; + if (vflag & VIRIAL_CENTROID && centroidstressflag == CENTROID_AVAIL) cvflag_atom = 1; vflag_either = vflag_global || vflag_atom || cvflag_atom; // reallocate per-atom arrays if necessary @@ -116,28 +112,29 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) maxeatom = atom->nmax; if (alloc) { memory->destroy(eatom); - memory->create(eatom,comm->nthreads*maxeatom,"improper:eatom"); + memory->create(eatom, comm->nthreads * maxeatom, "improper:eatom"); } } if (vflag_atom && atom->nmax > maxvatom) { maxvatom = atom->nmax; if (alloc) { memory->destroy(vatom); - memory->create(vatom,comm->nthreads*maxvatom,6,"improper:vatom"); + memory->create(vatom, comm->nthreads * maxvatom, 6, "improper:vatom"); } } if (cvflag_atom && atom->nmax > maxcvatom) { maxcvatom = atom->nmax; if (alloc) { memory->destroy(cvatom); - memory->create(cvatom,comm->nthreads*maxcvatom,9,"improper:cvatom"); + memory->create(cvatom, comm->nthreads * maxcvatom, 9, "improper:cvatom"); } } // zero accumulators if (eflag_global) energy = 0.0; - if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0; + if (vflag_global) + for (i = 0; i < 6; i++) virial[i] = 0.0; if (eflag_atom && alloc) { n = atom->nlocal; if (force->newton_bond) n += atom->nghost; @@ -180,20 +177,19 @@ void Improper::ev_setup(int eflag, int vflag, int alloc) = vb1*f1 + vb2*f3 + (vb3+vb2)*f4 ------------------------------------------------------------------------- */ -void Improper::ev_tally(int i1, int i2, int i3, int i4, - int nlocal, int newton_bond, - double eimproper, double *f1, double *f3, double *f4, - double vb1x, double vb1y, double vb1z, - double vb2x, double vb2y, double vb2z, +void Improper::ev_tally(int i1, int i2, int i3, int i4, int nlocal, int newton_bond, + double eimproper, double *f1, double *f3, double *f4, double vb1x, + double vb1y, double vb1z, double vb2x, double vb2y, double vb2z, double vb3x, double vb3y, double vb3z) { - double eimproperquarter,v[6]; + double eimproperquarter, v[6]; if (eflag_either) { if (eflag_global) { - if (newton_bond) energy += eimproper; + if (newton_bond) + energy += eimproper; else { - eimproperquarter = 0.25*eimproper; + eimproperquarter = 0.25 * eimproper; if (i1 < nlocal) energy += eimproperquarter; if (i2 < nlocal) energy += eimproperquarter; if (i3 < nlocal) energy += eimproperquarter; @@ -201,7 +197,7 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4, } } if (eflag_atom) { - eimproperquarter = 0.25*eimproper; + eimproperquarter = 0.25 * eimproper; if (newton_bond || i1 < nlocal) eatom[i1] += eimproperquarter; if (newton_bond || i2 < nlocal) eatom[i2] += eimproperquarter; if (newton_bond || i3 < nlocal) eatom[i3] += eimproperquarter; @@ -210,12 +206,12 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4, } if (vflag_either) { - v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0]; - v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; - v[2] = vb1z*f1[2] + vb2z*f3[2] + (vb3z+vb2z)*f4[2]; - v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1]; - v[4] = vb1x*f1[2] + vb2x*f3[2] + (vb3x+vb2x)*f4[2]; - v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2]; + v[0] = vb1x * f1[0] + vb2x * f3[0] + (vb3x + vb2x) * f4[0]; + v[1] = vb1y * f1[1] + vb2y * f3[1] + (vb3y + vb2y) * f4[1]; + v[2] = vb1z * f1[2] + vb2z * f3[2] + (vb3z + vb2z) * f4[2]; + v[3] = vb1x * f1[1] + vb2x * f3[1] + (vb3x + vb2x) * f4[1]; + v[4] = vb1x * f1[2] + vb2x * f3[2] + (vb3x + vb2x) * f4[2]; + v[5] = vb1y * f1[2] + vb2y * f3[2] + (vb3y + vb2y) * f4[2]; if (vflag_global) { if (newton_bond) { @@ -227,72 +223,72 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4, virial[5] += v[5]; } else { if (i1 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i2 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i3 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } if (i4 < nlocal) { - virial[0] += 0.25*v[0]; - virial[1] += 0.25*v[1]; - virial[2] += 0.25*v[2]; - virial[3] += 0.25*v[3]; - virial[4] += 0.25*v[4]; - virial[5] += 0.25*v[5]; + virial[0] += 0.25 * v[0]; + virial[1] += 0.25 * v[1]; + virial[2] += 0.25 * v[2]; + virial[3] += 0.25 * v[3]; + virial[4] += 0.25 * v[4]; + virial[5] += 0.25 * v[5]; } } } if (vflag_atom) { if (newton_bond || i1 < nlocal) { - vatom[i1][0] += 0.25*v[0]; - vatom[i1][1] += 0.25*v[1]; - vatom[i1][2] += 0.25*v[2]; - vatom[i1][3] += 0.25*v[3]; - vatom[i1][4] += 0.25*v[4]; - vatom[i1][5] += 0.25*v[5]; + vatom[i1][0] += 0.25 * v[0]; + vatom[i1][1] += 0.25 * v[1]; + vatom[i1][2] += 0.25 * v[2]; + vatom[i1][3] += 0.25 * v[3]; + vatom[i1][4] += 0.25 * v[4]; + vatom[i1][5] += 0.25 * v[5]; } if (newton_bond || i2 < nlocal) { - vatom[i2][0] += 0.25*v[0]; - vatom[i2][1] += 0.25*v[1]; - vatom[i2][2] += 0.25*v[2]; - vatom[i2][3] += 0.25*v[3]; - vatom[i2][4] += 0.25*v[4]; - vatom[i2][5] += 0.25*v[5]; + vatom[i2][0] += 0.25 * v[0]; + vatom[i2][1] += 0.25 * v[1]; + vatom[i2][2] += 0.25 * v[2]; + vatom[i2][3] += 0.25 * v[3]; + vatom[i2][4] += 0.25 * v[4]; + vatom[i2][5] += 0.25 * v[5]; } if (newton_bond || i3 < nlocal) { - vatom[i3][0] += 0.25*v[0]; - vatom[i3][1] += 0.25*v[1]; - vatom[i3][2] += 0.25*v[2]; - vatom[i3][3] += 0.25*v[3]; - vatom[i3][4] += 0.25*v[4]; - vatom[i3][5] += 0.25*v[5]; + vatom[i3][0] += 0.25 * v[0]; + vatom[i3][1] += 0.25 * v[1]; + vatom[i3][2] += 0.25 * v[2]; + vatom[i3][3] += 0.25 * v[3]; + vatom[i3][4] += 0.25 * v[4]; + vatom[i3][5] += 0.25 * v[5]; } if (newton_bond || i4 < nlocal) { - vatom[i4][0] += 0.25*v[0]; - vatom[i4][1] += 0.25*v[1]; - vatom[i4][2] += 0.25*v[2]; - vatom[i4][3] += 0.25*v[3]; - vatom[i4][4] += 0.25*v[4]; - vatom[i4][5] += 0.25*v[5]; + vatom[i4][0] += 0.25 * v[0]; + vatom[i4][1] += 0.25 * v[1]; + vatom[i4][2] += 0.25 * v[2]; + vatom[i4][3] += 0.25 * v[3]; + vatom[i4][4] += 0.25 * v[4]; + vatom[i4][5] += 0.25 * v[5]; } } } @@ -311,100 +307,97 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4, double a1[3]; // a1 = r10 = (3*r12 - 2*r32 - r43)/4 - a1[0] = 0.25*(3*vb1x - 2*vb2x - vb3x); - a1[1] = 0.25*(3*vb1y - 2*vb2y - vb3y); - a1[2] = 0.25*(3*vb1z - 2*vb2z - vb3z); + a1[0] = 0.25 * (3 * vb1x - 2 * vb2x - vb3x); + a1[1] = 0.25 * (3 * vb1y - 2 * vb2y - vb3y); + a1[2] = 0.25 * (3 * vb1z - 2 * vb2z - vb3z); - cvatom[i1][0] += a1[0]*f1[0]; - cvatom[i1][1] += a1[1]*f1[1]; - cvatom[i1][2] += a1[2]*f1[2]; - cvatom[i1][3] += a1[0]*f1[1]; - cvatom[i1][4] += a1[0]*f1[2]; - cvatom[i1][5] += a1[1]*f1[2]; - cvatom[i1][6] += a1[1]*f1[0]; - cvatom[i1][7] += a1[2]*f1[0]; - cvatom[i1][8] += a1[2]*f1[1]; + cvatom[i1][0] += a1[0] * f1[0]; + cvatom[i1][1] += a1[1] * f1[1]; + cvatom[i1][2] += a1[2] * f1[2]; + cvatom[i1][3] += a1[0] * f1[1]; + cvatom[i1][4] += a1[0] * f1[2]; + cvatom[i1][5] += a1[1] * f1[2]; + cvatom[i1][6] += a1[1] * f1[0]; + cvatom[i1][7] += a1[2] * f1[0]; + cvatom[i1][8] += a1[2] * f1[1]; } if (newton_bond || i2 < nlocal) { double a2[3]; double f2[3]; // a2 = r20 = ( -r12 - 2*r32 - r43)/4 - a2[0] = 0.25*(-vb1x - 2*vb2x - vb3x); - a2[1] = 0.25*(-vb1y - 2*vb2y - vb3y); - a2[2] = 0.25*(-vb1z - 2*vb2z - vb3z); + a2[0] = 0.25 * (-vb1x - 2 * vb2x - vb3x); + a2[1] = 0.25 * (-vb1y - 2 * vb2y - vb3y); + a2[2] = 0.25 * (-vb1z - 2 * vb2z - vb3z); - f2[0] = - f1[0] - f3[0] - f4[0]; - f2[1] = - f1[1] - f3[1] - f4[1]; - f2[2] = - f1[2] - f3[2] - f4[2]; + f2[0] = -f1[0] - f3[0] - f4[0]; + f2[1] = -f1[1] - f3[1] - f4[1]; + f2[2] = -f1[2] - f3[2] - f4[2]; - cvatom[i2][0] += a2[0]*f2[0]; - cvatom[i2][1] += a2[1]*f2[1]; - cvatom[i2][2] += a2[2]*f2[2]; - cvatom[i2][3] += a2[0]*f2[1]; - cvatom[i2][4] += a2[0]*f2[2]; - cvatom[i2][5] += a2[1]*f2[2]; - cvatom[i2][6] += a2[1]*f2[0]; - cvatom[i2][7] += a2[2]*f2[0]; - cvatom[i2][8] += a2[2]*f2[1]; + cvatom[i2][0] += a2[0] * f2[0]; + cvatom[i2][1] += a2[1] * f2[1]; + cvatom[i2][2] += a2[2] * f2[2]; + cvatom[i2][3] += a2[0] * f2[1]; + cvatom[i2][4] += a2[0] * f2[2]; + cvatom[i2][5] += a2[1] * f2[2]; + cvatom[i2][6] += a2[1] * f2[0]; + cvatom[i2][7] += a2[2] * f2[0]; + cvatom[i2][8] += a2[2] * f2[1]; } if (newton_bond || i3 < nlocal) { double a3[3]; // a3 = r30 = ( -r12 + 2*r32 - r43)/4 - a3[0] = 0.25*(-vb1x + 2*vb2x - vb3x); - a3[1] = 0.25*(-vb1y + 2*vb2y - vb3y); - a3[2] = 0.25*(-vb1z + 2*vb2z - vb3z); + a3[0] = 0.25 * (-vb1x + 2 * vb2x - vb3x); + a3[1] = 0.25 * (-vb1y + 2 * vb2y - vb3y); + a3[2] = 0.25 * (-vb1z + 2 * vb2z - vb3z); - cvatom[i3][0] += a3[0]*f3[0]; - cvatom[i3][1] += a3[1]*f3[1]; - cvatom[i3][2] += a3[2]*f3[2]; - cvatom[i3][3] += a3[0]*f3[1]; - cvatom[i3][4] += a3[0]*f3[2]; - cvatom[i3][5] += a3[1]*f3[2]; - cvatom[i3][6] += a3[1]*f3[0]; - cvatom[i3][7] += a3[2]*f3[0]; - cvatom[i3][8] += a3[2]*f3[1]; + cvatom[i3][0] += a3[0] * f3[0]; + cvatom[i3][1] += a3[1] * f3[1]; + cvatom[i3][2] += a3[2] * f3[2]; + cvatom[i3][3] += a3[0] * f3[1]; + cvatom[i3][4] += a3[0] * f3[2]; + cvatom[i3][5] += a3[1] * f3[2]; + cvatom[i3][6] += a3[1] * f3[0]; + cvatom[i3][7] += a3[2] * f3[0]; + cvatom[i3][8] += a3[2] * f3[1]; } if (newton_bond || i4 < nlocal) { double a4[3]; // a4 = r40 = ( -r12 + 2*r32 + 3*r43)/4 - a4[0] = 0.25*(-vb1x + 2*vb2x + 3*vb3x); - a4[1] = 0.25*(-vb1y + 2*vb2y + 3*vb3y); - a4[2] = 0.25*(-vb1z + 2*vb2z + 3*vb3z); + a4[0] = 0.25 * (-vb1x + 2 * vb2x + 3 * vb3x); + a4[1] = 0.25 * (-vb1y + 2 * vb2y + 3 * vb3y); + a4[2] = 0.25 * (-vb1z + 2 * vb2z + 3 * vb3z); - cvatom[i4][0] += a4[0]*f4[0]; - cvatom[i4][1] += a4[1]*f4[1]; - cvatom[i4][2] += a4[2]*f4[2]; - cvatom[i4][3] += a4[0]*f4[1]; - cvatom[i4][4] += a4[0]*f4[2]; - cvatom[i4][5] += a4[1]*f4[2]; - cvatom[i4][6] += a4[1]*f4[0]; - cvatom[i4][7] += a4[2]*f4[0]; - cvatom[i4][8] += a4[2]*f4[1]; + cvatom[i4][0] += a4[0] * f4[0]; + cvatom[i4][1] += a4[1] * f4[1]; + cvatom[i4][2] += a4[2] * f4[2]; + cvatom[i4][3] += a4[0] * f4[1]; + cvatom[i4][4] += a4[0] * f4[2]; + cvatom[i4][5] += a4[1] * f4[2]; + cvatom[i4][6] += a4[1] * f4[0]; + cvatom[i4][7] += a4[2] * f4[0]; + cvatom[i4][8] += a4[2] * f4[1]; } } } /* ---------------------------------------------------------------------- */ - -void Improper::problem(const char *filename, int lineno, - int i1, int i2, int i3, int i4) +void Improper::problem(const char *filename, int lineno, int i1, int i2, int i3, int i4) { const auto x = atom->x; - auto warn = fmt::format("Improper problem: {} {} {} {} {} {}\n", - comm->me, update->ntimestep, atom->tag[i1], - atom->tag[i2], atom->tag[i3], atom->tag[i4]); - warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i1][0],x[i1][1],x[i1][2]); - warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i2][0],x[i2][1],x[i2][2]); - warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n", - comm->me,x[i3][0],x[i3][1],x[i3][2]); - warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}", - comm->me,x[i4][0],x[i4][1],x[i4][2]); + auto warn = fmt::format("Improper problem: {} {} {} {} {} {}\n", comm->me, update->ntimestep, + atom->tag[i1], atom->tag[i2], atom->tag[i3], atom->tag[i4]); + warn += fmt::format("WARNING: 1st atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i1][0], x[i1][1], + x[i1][2]); + warn += fmt::format("WARNING: 2nd atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i2][0], x[i2][1], + x[i2][2]); + warn += fmt::format("WARNING: 3rd atom: {} {:.8} {:.8} {:.8}\n", comm->me, x[i3][0], x[i3][1], + x[i3][2]); + warn += fmt::format("WARNING: 4th atom: {} {:.8} {:.8} {:.8}", comm->me, x[i4][0], x[i4][1], + x[i4][2]); error->warning(filename, lineno, warn); } @@ -412,7 +405,7 @@ void Improper::problem(const char *filename, int lineno, double Improper::memory_usage() { - double bytes = (double)comm->nthreads*maxeatom * sizeof(double); - bytes += (double)comm->nthreads*maxvatom*6 * sizeof(double); + double bytes = (double) comm->nthreads * maxeatom * sizeof(double); + bytes += (double) comm->nthreads * maxvatom * 6 * sizeof(double); return bytes; } diff --git a/src/input.cpp b/src/input.cpp index 228c535e06..689c016b68 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1194,7 +1194,10 @@ void Input::shell() if (narg < 2) error->all(FLERR,"Illegal shell mkdir command"); if (me == 0) { for (int i = 1; i < narg; i++) { - if (platform::mkdir(arg[i]) < 0) + rv = (platform::mkdir(arg[i]) < 0) ? errno : 0; + MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world); + errno = err; + if (err != 0) error->warning(FLERR, "Shell command 'mkdir {}' failed with error '{}'", arg[i],utils::getsyserror()); } @@ -1202,18 +1205,30 @@ void Input::shell() } else if (strcmp(arg[0],"mv") == 0) { if (narg != 3) error->all(FLERR,"Illegal shell mv command"); if (me == 0) { - if (rename(arg[1],arg[2]) < 0) { - error->warning(FLERR, "Shell command 'mv {} {}' failed with error '{}'", - arg[1],arg[2],utils::getsyserror()); + if (platform::path_is_directory(arg[2])) { + if (system(fmt::format("mv {} {}", arg[1], arg[2]).c_str())) + error->warning(FLERR,"Shell command 'mv {} {}' returned with non-zero status", arg[1], arg[2]); + } else { + if (rename(arg[1],arg[2]) < 0) { + error->warning(FLERR, "Shell command 'mv {} {}' failed with error '{}'", + arg[1],arg[2],utils::getsyserror()); + } } } } else if (strcmp(arg[0],"rm") == 0) { if (narg < 2) error->all(FLERR,"Illegal shell rm command"); if (me == 0) { - for (int i = 1; i < narg; i++) { + int i = 1; + bool warn = true; + if (strcmp(arg[i], "-f") == 0) { + warn = false; + ++i; + } + for (;i < narg; i++) { if (platform::unlink(arg[i]) < 0) - error->warning(FLERR, "Shell command 'rm {}' failed with error '{}'", - arg[i], utils::getsyserror()); + if (warn) + error->warning(FLERR, "Shell command 'rm {}' failed with error '{}'", + arg[i], utils::getsyserror()); } } } else if (strcmp(arg[0],"rmdir") == 0) { @@ -1237,23 +1252,20 @@ void Input::shell() error->warning(FLERR, "Shell command 'putenv {}' failed with error '{}'", arg[i], utils::getsyserror()); } - // use work string to concat args back into one string separated by spaces - // invoke string in shell via system() + + // concat arguments and invoke string in shell via system() } else { - int n = 0; - for (int i = 0; i < narg; i++) n += strlen(arg[i]) + 1; - if (n > maxwork) reallocate(work,maxwork,n); + if (me == 0) { + std::string cmd = arg[0]; + for (int i = 1; i < narg; i++) { + cmd += " "; + cmd += arg[i]; + } - strcpy(work,arg[0]); - for (int i = 1; i < narg; i++) { - strcat(work," "); - strcat(work,arg[i]); + if (system(cmd.c_str()) != 0) + error->warning(FLERR,"Shell command {} returned with non-zero status", cmd); } - - if (me == 0) - if (system(work) != 0) - error->warning(FLERR,"Shell command returned with non-zero status"); } } diff --git a/src/math_const.h b/src/math_const.h index 93d129cf5d..1ad0b3e717 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -28,8 +28,10 @@ namespace MathConst { static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi) static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) - static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) + static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) + static constexpr double DEG2RAD = MY_PI / 180.0; // degree to radians + static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree } // namespace MathConst } // namespace LAMMPS_NS diff --git a/src/platform.cpp b/src/platform.cpp index a1ae24740a..b2bca69934 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -21,6 +21,7 @@ #include #include +#include //////////////////////////////////////////////////////////////////////// // include system headers and tweak system settings @@ -752,16 +753,31 @@ int platform::chdir(const std::string &path) } /* ---------------------------------------------------------------------- - Create a directory + Create a directory. Create entire path if necessary. ------------------------------------------------------------------------- */ int platform::mkdir(const std::string &path) { + std::deque dirlist = { path }; + std::string dirname = path_dirname(path); + + while ((dirname != ".") && (dirname != "")) { + dirlist.push_front(dirname); + dirname = path_dirname(dirname); + } + + int rv; + for (const auto &dir : dirlist) { + if (!path_is_directory(dir)) { #if defined(_WIN32) - return ::_mkdir(path.c_str()); + rv = ::_mkdir(dir.c_str()); #else - return ::mkdir(path.c_str(), S_IRWXU | S_IRGRP | S_IXGRP); + rv = ::mkdir(dir.c_str(), S_IRWXU | S_IRGRP | S_IXGRP); #endif + if (rv != 0) return rv; + } + } + return 0; } /* ---------------------------------------------------------------------- diff --git a/src/platform.h b/src/platform.h index 5d1a7259e9..82835fb4dc 100644 --- a/src/platform.h +++ b/src/platform.h @@ -271,6 +271,11 @@ namespace platform { int chdir(const std::string &path); /*! Create a directory + * + * Unlike the the ``mkdir()`` or ``_mkdir()`` functions of the + * C library, this function will also try to create non-existing sub-directories + * in case they don't exist, and thus behave like the ``mkdir -p`` command rather + * than plain ``mkdir`` or ``md`. * * \param path directory path * \return -1 if unsuccessful, otherwise >= 0 */ @@ -279,7 +284,7 @@ namespace platform { /*! Delete a directory * - * Unlike the the ``rmdir()`` or ``_rmdir()`` function of the + * Unlike the the ``rmdir()`` or ``_rmdir()`` functions of the * C library, this function will check for the contents of the * folder and recurse into any sub-folders, if necessary and * delete all contained folders and their contents before diff --git a/src/set.cpp b/src/set.cpp index 2966106345..d0de0b4e62 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -321,10 +321,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"theta") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else { - dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); - dvalue *= MY_PI/180.0; - } + else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->line_flag) error->all(FLERR,"Cannot set this attribute for this atom style"); set(THETA); diff --git a/src/table_file_reader.cpp b/src/table_file_reader.cpp index bfbd466ae8..c3ff91d6a8 100644 --- a/src/table_file_reader.cpp +++ b/src/table_file_reader.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -22,15 +21,14 @@ using namespace LAMMPS_NS; -TableFileReader::TableFileReader(LAMMPS *lmp, - const std::string &filename, - const std::string &type, +TableFileReader::TableFileReader(LAMMPS *lmp, const std::string &filename, const std::string &type, const int auto_convert) : - PotentialFileReader(lmp, filename, type + " table", auto_convert) + PotentialFileReader(lmp, filename, type + " table", auto_convert) { } -char *TableFileReader::find_section_start(const std::string &keyword) { +char *TableFileReader::find_section_start(const std::string &keyword) +{ char *line = nullptr; while ((line = reader->next_line())) { ValueTokenizer values(line); diff --git a/src/timer.cpp b/src/timer.cpp index 0cbf687137..785d345512 100644 --- a/src/timer.cpp +++ b/src/timer.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -24,10 +23,10 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -Timer::Timer(LAMMPS *lmp) : Pointers(lmp) +Timer::Timer(LAMMPS *_lmp) : Pointers(_lmp) { _level = NORMAL; - _sync = OFF; + _sync = OFF; _timeout = -1; _s_timeout = -1; _checkfreq = 10; @@ -49,7 +48,7 @@ void Timer::init() void Timer::_stamp(enum ttype which) { - double current_cpu=0.0, current_wall=0.0; + double current_cpu = 0.0, current_wall = 0.0; if (_level > NORMAL) current_cpu = platform::cputime(); current_wall = platform::walltime(); @@ -58,13 +57,13 @@ void Timer::_stamp(enum ttype which) const double delta_cpu = current_cpu - previous_cpu; const double delta_wall = current_wall - previous_wall; - cpu_array[which] += delta_cpu; + cpu_array[which] += delta_cpu; wall_array[which] += delta_wall; - cpu_array[ALL] += delta_cpu; - wall_array[ALL] += delta_wall; + cpu_array[ALL] += delta_cpu; + wall_array[ALL] += delta_wall; } - previous_cpu = current_cpu; + previous_cpu = current_cpu; previous_wall = current_wall; if (which == RESET) { @@ -78,9 +77,9 @@ void Timer::_stamp(enum ttype which) if (_level > NORMAL) current_cpu = platform::cputime(); current_wall = platform::walltime(); - cpu_array[SYNC] += current_cpu - previous_cpu; + cpu_array[SYNC] += current_cpu - previous_cpu; wall_array[SYNC] += current_wall - previous_wall; - previous_cpu = current_cpu; + previous_cpu = current_cpu; previous_wall = current_wall; } } @@ -89,7 +88,7 @@ void Timer::_stamp(enum ttype which) void Timer::barrier_start() { - double current_cpu=0.0, current_wall=0.0; + double current_cpu = 0.0, current_wall = 0.0; MPI_Barrier(world); @@ -98,9 +97,9 @@ void Timer::barrier_start() current_cpu = platform::cputime(); current_wall = platform::walltime(); - cpu_array[TOTAL] = current_cpu; + cpu_array[TOTAL] = current_cpu; wall_array[TOTAL] = current_wall; - previous_cpu = current_cpu; + previous_cpu = current_cpu; previous_wall = current_wall; } @@ -108,7 +107,7 @@ void Timer::barrier_start() void Timer::barrier_stop() { - double current_cpu=0.0, current_wall=0.0; + double current_cpu = 0.0, current_wall = 0.0; MPI_Barrier(world); @@ -117,7 +116,7 @@ void Timer::barrier_stop() current_cpu = platform::cputime(); current_wall = platform::walltime(); - cpu_array[TOTAL] = current_cpu - cpu_array[TOTAL]; + cpu_array[TOTAL] = current_cpu - cpu_array[TOTAL]; wall_array[TOTAL] = current_wall - wall_array[TOTAL]; } @@ -169,14 +168,13 @@ void Timer::print_timeout(FILE *fp) // remaining timeout in seconds int s = _timeout - d; // remaining 1/100ths of seconds - const int hs = 100*((_timeout - d) - s); + const int hs = 100 * ((_timeout - d) - s); // breaking s down into second/minutes/hours const int seconds = s % 60; - s = (s - seconds) / 60; + s = (s - seconds) / 60; const int minutes = s % 60; const int hours = (s - minutes) / 60; - fprintf(fp," Walltime left : %d:%02d:%02d.%02d\n", - hours,minutes,seconds,hs); + fprintf(fp, " Walltime left : %d:%02d:%02d.%02d\n", hours, minutes, seconds, hs); } } @@ -186,14 +184,13 @@ bool Timer::_check_timeout() { double walltime = platform::walltime() - timeout_start; // broadcast time to insure all ranks act the same. - MPI_Bcast(&walltime,1,MPI_DOUBLE,0,world); + MPI_Bcast(&walltime, 1, MPI_DOUBLE, 0, world); if (walltime < _timeout) { _nextcheck += _checkfreq; return false; } else { - if (comm->me == 0) - error->warning(FLERR,"Wall time limit reached"); + if (comm->me == 0) error->warning(FLERR, "Wall time limit reached"); _timeout = 0.0; return true; } @@ -208,38 +205,40 @@ double Timer::get_timeout_remain() /* ---------------------------------------------------------------------- modify parameters of the Timer class ------------------------------------------------------------------------- */ -static const char *timer_style[] = { "off", "loop", "normal", "full" }; -static const char *timer_mode[] = { "nosync", "(dummy)", "sync" }; +static const char *timer_style[] = {"off", "loop", "normal", "full"}; +static const char *timer_mode[] = {"nosync", "(dummy)", "sync"}; void Timer::modify_params(int narg, char **arg) { int iarg = 0; while (iarg < narg) { - if (strcmp(arg[iarg],timer_style[OFF]) == 0) { + if (strcmp(arg[iarg], timer_style[OFF]) == 0) { _level = OFF; - } else if (strcmp(arg[iarg],timer_style[LOOP]) == 0) { + } else if (strcmp(arg[iarg], timer_style[LOOP]) == 0) { _level = LOOP; - } else if (strcmp(arg[iarg],timer_style[NORMAL]) == 0) { + } else if (strcmp(arg[iarg], timer_style[NORMAL]) == 0) { _level = NORMAL; - } else if (strcmp(arg[iarg],timer_style[FULL]) == 0) { + } else if (strcmp(arg[iarg], timer_style[FULL]) == 0) { _level = FULL; - } else if (strcmp(arg[iarg],timer_mode[OFF]) == 0) { - _sync = OFF; - } else if (strcmp(arg[iarg],timer_mode[NORMAL]) == 0) { - _sync = NORMAL; - } else if (strcmp(arg[iarg],"timeout") == 0) { + } else if (strcmp(arg[iarg], timer_mode[OFF]) == 0) { + _sync = OFF; + } else if (strcmp(arg[iarg], timer_mode[NORMAL]) == 0) { + _sync = NORMAL; + } else if (strcmp(arg[iarg], "timeout") == 0) { ++iarg; if (iarg < narg) { _timeout = utils::timespec2seconds(arg[iarg]); - } else error->all(FLERR,"Illegal timer command"); - } else if (strcmp(arg[iarg],"every") == 0) { + } else + error->all(FLERR, "Illegal timer command"); + } else if (strcmp(arg[iarg], "every") == 0) { ++iarg; if (iarg < narg) { - _checkfreq = utils::inumeric(FLERR,arg[iarg],false,lmp); - if (_checkfreq <= 0) - error->all(FLERR,"Illegal timer command"); - } else error->all(FLERR,"Illegal timer command"); - } else error->all(FLERR,"Illegal timer command"); + _checkfreq = utils::inumeric(FLERR, arg[iarg], false, lmp); + if (_checkfreq <= 0) error->all(FLERR, "Illegal timer command"); + } else + error->all(FLERR, "Illegal timer command"); + } else + error->all(FLERR, "Illegal timer command"); ++iarg; } @@ -253,7 +252,7 @@ void Timer::modify_params(int narg, char **arg) timeout = fmt::format("{:%H:%M:%S}", fmt::gmtime(tv)); } - utils::logmesg(lmp,"New timer settings: style={} mode={} timeout={}\n", - timer_style[_level],timer_mode[_sync],timeout); + utils::logmesg(lmp, "New timer settings: style={} mode={} timeout={}\n", timer_style[_level], + timer_mode[_sync], timeout); } } diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 35a313ab3d..89c5b99dfb 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -1,4 +1,3 @@ -// clang-format off /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -17,19 +16,20 @@ ------------------------------------------------------------------------- */ #include "tokenizer.h" -#include "utils.h" #include "fmt/format.h" +#include "utils.h" #include using namespace LAMMPS_NS; -TokenizerException::TokenizerException(const std::string &msg, const std::string &token) { - if (token.empty()) { - message = msg; - } else { - message = fmt::format("{}: '{}'", msg, token); - } +TokenizerException::TokenizerException(const std::string &msg, const std::string &token) +{ + if (token.empty()) { + message = msg; + } else { + message = fmt::format("{}: '{}'", msg, token); + } } /** Class for splitting text into words @@ -52,117 +52,122 @@ TokenizerException::TokenizerException(const std::string &msg, const std::string Tokenizer::Tokenizer(std::string str, std::string _separators) : text(std::move(str)), separators(std::move(_separators)), start(0), ntokens(std::string::npos) { - // replace known UTF-8 characters with ASCII equivalents - if (utils::has_utf8(text)) text = utils::utf8_subst(text); - reset(); + // replace known UTF-8 characters with ASCII equivalents + if (utils::has_utf8(text)) text = utils::utf8_subst(text); + reset(); } Tokenizer::Tokenizer(const Tokenizer &rhs) : text(rhs.text), separators(rhs.separators), ntokens(rhs.ntokens) { - reset(); + reset(); } -Tokenizer::Tokenizer(Tokenizer && rhs) : +Tokenizer::Tokenizer(Tokenizer &&rhs) : text(std::move(rhs.text)), separators(std::move(rhs.separators)), ntokens(rhs.ntokens) { - reset(); + reset(); } -Tokenizer& Tokenizer::operator=(const Tokenizer& other) +Tokenizer &Tokenizer::operator=(const Tokenizer &other) { - Tokenizer tmp(other); - swap(tmp); - return *this; + Tokenizer tmp(other); + swap(tmp); + return *this; } -Tokenizer& Tokenizer::operator=(Tokenizer&& other) +Tokenizer &Tokenizer::operator=(Tokenizer &&other) { - Tokenizer tmp(std::move(other)); - swap(tmp); - return *this; + Tokenizer tmp(std::move(other)); + swap(tmp); + return *this; } -void Tokenizer::swap(Tokenizer& other) +void Tokenizer::swap(Tokenizer &other) { - std::swap(text, other.text); - std::swap(separators, other.separators); - std::swap(start, other.start); - std::swap(ntokens, other.ntokens); + std::swap(text, other.text); + std::swap(separators, other.separators); + std::swap(start, other.start); + std::swap(ntokens, other.ntokens); } /*! Re-position the tokenizer state to the first word, * i.e. the first non-separator character */ -void Tokenizer::reset() { - start = text.find_first_not_of(separators); +void Tokenizer::reset() +{ + start = text.find_first_not_of(separators); } /*! Search the text to be processed for a sub-string. * * \param str string to be searched for * \return true if string was found, false if not */ -bool Tokenizer::contains(const std::string &str) const { - return text.find(str) != std::string::npos; +bool Tokenizer::contains(const std::string &str) const +{ + return text.find(str) != std::string::npos; } /*! Skip over a given number of tokens * * \param n number of tokens to skip over */ -void Tokenizer::skip(int n) { - for (int i = 0; i < n; ++i) { - if (!has_next()) throw TokenizerException("No more tokens", ""); - - size_t end = text.find_first_of(separators, start); - - if (end == std::string::npos) { - start = end; - } else { - start = text.find_first_not_of(separators, end+1); - } - } -} - -/*! Indicate whether more tokens are available - * - * \return true if there are more tokens, false if not */ -bool Tokenizer::has_next() const { - return start != std::string::npos; -} - -/*! Retrieve next token. - * - * \return string with the next token */ -std::string Tokenizer::next() { +void Tokenizer::skip(int n) +{ + for (int i = 0; i < n; ++i) { if (!has_next()) throw TokenizerException("No more tokens", ""); size_t end = text.find_first_of(separators, start); if (end == std::string::npos) { - std::string token = text.substr(start); - start = end; - return token; + start = end; + } else { + start = text.find_first_not_of(separators, end + 1); } + } +} - std::string token = text.substr(start, end-start); - start = text.find_first_not_of(separators, end+1); +/*! Indicate whether more tokens are available + * + * \return true if there are more tokens, false if not */ +bool Tokenizer::has_next() const +{ + return start != std::string::npos; +} + +/*! Retrieve next token. + * + * \return string with the next token */ +std::string Tokenizer::next() +{ + if (!has_next()) throw TokenizerException("No more tokens", ""); + + size_t end = text.find_first_of(separators, start); + + if (end == std::string::npos) { + std::string token = text.substr(start); + start = end; return token; + } + + std::string token = text.substr(start, end - start); + start = text.find_first_not_of(separators, end + 1); + return token; } /*! Count number of tokens in text. * * \return number of counted tokens */ -size_t Tokenizer::count() { - // lazy evaluation - if (ntokens == std::string::npos) { - ntokens = utils::count_words(text, separators); - } - return ntokens; +size_t Tokenizer::count() +{ + // lazy evaluation + if (ntokens == std::string::npos) { ntokens = utils::count_words(text, separators); } + return ntokens; } /*! Retrieve the entire text converted to an STL vector of tokens. * * \return The STL vector */ -std::vector Tokenizer::as_vector() { +std::vector Tokenizer::as_vector() +{ // store current state size_t current = start; @@ -171,9 +176,7 @@ std::vector Tokenizer::as_vector() { // generate vector std::vector tokens; - while (has_next()) { - tokens.emplace_back(next()); - } + while (has_next()) { tokens.emplace_back(next()); } // restore state start = current; @@ -195,107 +198,109 @@ std::vector Tokenizer::as_vector() { * * \see Tokenizer InvalidIntegerException InvalidFloatException */ -ValueTokenizer::ValueTokenizer(const std::string &str, const std::string &separators) : tokens(str, separators) { -} - -ValueTokenizer::ValueTokenizer(ValueTokenizer &&rhs) : tokens(std::move(rhs.tokens)) { -} - -ValueTokenizer& ValueTokenizer::operator=(const ValueTokenizer& other) +ValueTokenizer::ValueTokenizer(const std::string &str, const std::string &separators) : + tokens(str, separators) { - ValueTokenizer tmp(other); - swap(tmp); - return *this; } -ValueTokenizer& ValueTokenizer::operator=(ValueTokenizer&& other) +ValueTokenizer::ValueTokenizer(ValueTokenizer &&rhs) : tokens(std::move(rhs.tokens)) {} + +ValueTokenizer &ValueTokenizer::operator=(const ValueTokenizer &other) { - ValueTokenizer tmp(std::move(other)); - swap(tmp); - return *this; + ValueTokenizer tmp(other); + swap(tmp); + return *this; } -void ValueTokenizer::swap(ValueTokenizer& other) +ValueTokenizer &ValueTokenizer::operator=(ValueTokenizer &&other) { - std::swap(tokens, other.tokens); + ValueTokenizer tmp(std::move(other)); + swap(tmp); + return *this; +} + +void ValueTokenizer::swap(ValueTokenizer &other) +{ + std::swap(tokens, other.tokens); } /*! Indicate whether more tokens are available * * \return true if there are more tokens, false if not */ -bool ValueTokenizer::has_next() const { - return tokens.has_next(); +bool ValueTokenizer::has_next() const +{ + return tokens.has_next(); } /*! Search the text to be processed for a sub-string. * * \param value string with value to be searched for * \return true if string was found, false if not */ -bool ValueTokenizer::contains(const std::string &value) const { - return tokens.contains(value); +bool ValueTokenizer::contains(const std::string &value) const +{ + return tokens.contains(value); } /*! Retrieve next token * * \return string with next token */ -std::string ValueTokenizer::next_string() { - return tokens.next(); +std::string ValueTokenizer::next_string() +{ + return tokens.next(); } /*! Retrieve next token and convert to int * * \return value of next token */ -int ValueTokenizer::next_int() { - std::string current = tokens.next(); - if (!utils::is_integer(current)) { - throw InvalidIntegerException(current); - } - return atoi(current.c_str()); +int ValueTokenizer::next_int() +{ + std::string current = tokens.next(); + if (!utils::is_integer(current)) { throw InvalidIntegerException(current); } + return atoi(current.c_str()); } /*! Retrieve next token and convert to bigint * * \return value of next token */ -bigint ValueTokenizer::next_bigint() { - std::string current = tokens.next(); - if (!utils::is_integer(current)) { - throw InvalidIntegerException(current); - } - return ATOBIGINT(current.c_str()); +bigint ValueTokenizer::next_bigint() +{ + std::string current = tokens.next(); + if (!utils::is_integer(current)) { throw InvalidIntegerException(current); } + return ATOBIGINT(current.c_str()); } /*! Retrieve next token and convert to tagint * * \return value of next token */ -tagint ValueTokenizer::next_tagint() { - std::string current = tokens.next(); - if (!utils::is_integer(current)) { - throw InvalidIntegerException(current); - } - return ATOTAGINT(current.c_str()); +tagint ValueTokenizer::next_tagint() +{ + std::string current = tokens.next(); + if (!utils::is_integer(current)) { throw InvalidIntegerException(current); } + return ATOTAGINT(current.c_str()); } /*! Retrieve next token and convert to double * * \return value of next token */ -double ValueTokenizer::next_double() { - std::string current = tokens.next(); - if (!utils::is_double(current)) { - throw InvalidFloatException(current); - } - return atof(current.c_str()); +double ValueTokenizer::next_double() +{ + std::string current = tokens.next(); + if (!utils::is_double(current)) { throw InvalidFloatException(current); } + return atof(current.c_str()); } /*! Skip over a given number of tokens * * \param n number of tokens to skip over */ -void ValueTokenizer::skip(int n) { - tokens.skip(n); +void ValueTokenizer::skip(int n) +{ + tokens.skip(n); } /*! Count number of tokens in text. * * \return number of counted tokens */ -size_t ValueTokenizer::count() { - return tokens.count(); +size_t ValueTokenizer::count() +{ + return tokens.count(); } diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.car b/tools/msi2lmp/test/PyAC_bulk-clayff.car index 37c3caf31e..34e73ba391 100644 --- a/tools/msi2lmp/test/PyAC_bulk-clayff.car +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.car @@ -1,1287 +1,1287 @@ -!BIOSYM archive 3 -PBC=ON -Materials Studio Generated CAR File -!DATE Mon Jul 15 01:18:02 2013 -PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1) -Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575 -Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575 -Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575 -Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575 -Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425 -end -end +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Mon Jul 15 01:18:02 2013 +PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1) +Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575 +Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575 +Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575 +Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575 +Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425 +end +end diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf index 8e33b467dc..a7eb5e6165 100644 --- a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf @@ -1,1308 +1,1308 @@ -!BIOSYM molecular_data 4 - -!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file - -#topology - -@column 1 element -@column 2 atom_type -@column 3 charge_group -@column 4 isotope -@column 5 formal_charge -@column 6 charge -@column 7 switching_atom -@column 8 oop_flag -@column 9 chirality_flag -@column 10 occupancy -@column 11 xray_temp_factor -@column 12 connections - -@molecule AluminiumPhyllop - -XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1 -XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3 -XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2 -XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9 -XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3 -XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15 -XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4 -XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21 -XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5 -XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27 -XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6 -XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33 -XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7 -XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39 -XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8 -XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45 -XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9 -XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51 -XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10 -XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57 -XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11 -XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63 -XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12 -XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69 -XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13 -XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75 -XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14 -XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81 -XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15 -XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87 -XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16 -XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93 -XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17 -XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99 -XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18 -XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105 -XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19 -XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111 -XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20 -XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117 -XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21 -XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123 -XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22 -XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129 -XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23 -XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135 -XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24 -XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141 -XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25 -XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147 -XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26 -XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153 -XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27 -XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159 -XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28 -XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165 -XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29 -XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171 -XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30 -XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177 -XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31 -XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183 -XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O189 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H32 -XXXX_1:O190 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O191 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O192 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H32 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O189 -XXXX_1:Al33 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si65 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si66 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O193 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O194 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O195 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H33 -XXXX_1:O196 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O197 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O198 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H33 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O195 -XXXX_1:Al34 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si67 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si68 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O199 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O200 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O201 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H34 -XXXX_1:O202 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O203 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O204 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H34 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O201 -XXXX_1:Al35 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si69 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si70 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O205 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O206 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O207 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H35 -XXXX_1:O208 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O209 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O210 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H35 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O207 -XXXX_1:Al36 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si71 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si72 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O211 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O212 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O213 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H36 -XXXX_1:O214 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O215 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O216 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H36 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O213 -XXXX_1:Al37 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si73 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si74 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O217 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O218 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O219 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H37 -XXXX_1:O220 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O221 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O222 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H37 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O219 -XXXX_1:Al38 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si75 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si76 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O223 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O224 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O225 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H38 -XXXX_1:O226 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O227 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O228 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H38 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O225 -XXXX_1:Al39 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si77 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si78 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O229 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O230 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O231 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H39 -XXXX_1:O232 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O233 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O234 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H39 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231 -XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40 -XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237 -XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41 -XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243 -XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42 -XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249 -XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43 -XXXX_1:O256 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O257 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O258 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H43 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O255 -XXXX_1:Al44 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si87 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si88 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O259 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O260 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O261 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H44 -XXXX_1:O262 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O263 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O264 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H44 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O261 -XXXX_1:Al45 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si89 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si90 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O265 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O266 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45 -XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267 -XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46 -XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273 -XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47 -XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279 -XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48 -XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285 -XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49 -XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291 -XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50 -XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297 -XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51 -XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303 -XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52 -XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309 -XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53 -XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315 -XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54 -XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321 -XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55 -XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327 -XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56 -XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333 -XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57 -XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339 -XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58 -XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345 -XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59 -XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351 -XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60 -XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357 -XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61 -XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363 -XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62 -XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369 -XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63 -XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375 -XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64 -XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381 -XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65 -XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387 -XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66 -XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393 -XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67 -XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399 -XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68 -XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405 -XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69 -XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411 -XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70 -XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417 -XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71 -XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423 -XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72 -XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429 -XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73 -XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435 -XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74 -XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441 -XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75 -XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447 -XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76 -XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453 -XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77 -XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459 -XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78 -XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465 -XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79 -XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471 -XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80 -XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477 -XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81 -XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483 -XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82 -XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489 -XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83 -XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495 -XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84 -XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501 -XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85 -XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507 -XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86 -XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513 -XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87 -XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519 -XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88 -XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525 -XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89 -XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531 -XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90 -XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537 -XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91 -XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543 -XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92 -XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549 -XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93 -XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555 -XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94 -XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561 -XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95 -XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567 -XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96 -XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573 -XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97 -XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579 -XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98 -XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585 -XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99 -XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591 -XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100 -XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597 -XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101 -XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603 -XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102 -XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609 -XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103 -XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615 -XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104 -XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621 -XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105 -XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627 -XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106 -XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633 -XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107 -XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639 -XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108 -XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645 -XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109 -XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651 -XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110 -XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657 -XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111 -XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663 -XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112 -XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669 -XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113 -XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675 -XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114 -XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681 -XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115 -XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687 -XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116 -XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693 -XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117 -XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699 -XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118 -XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705 -XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119 -XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711 -XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120 -XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717 -XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121 -XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723 -XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122 -XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729 -XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123 -XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735 -XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124 -XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741 -XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125 -XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747 -XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126 -XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753 -XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127 -XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759 -XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128 -XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765 - -! -#symmetry -@periodicity 3 xyz -@group (P1) - -#end +!BIOSYM molecular_data 4 + +!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule AluminiumPhyllop + +XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1 +XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3 +XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2 +XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9 +XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3 +XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15 +XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4 +XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21 +XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5 +XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27 +XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6 +XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33 +XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7 +XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39 +XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8 +XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45 +XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9 +XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51 +XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10 +XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57 +XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11 +XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63 +XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12 +XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69 +XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13 +XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75 +XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14 +XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81 +XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15 +XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87 +XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16 +XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93 +XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17 +XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99 +XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18 +XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105 +XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19 +XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111 +XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20 +XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117 +XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21 +XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123 +XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22 +XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129 +XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23 +XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135 +XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24 +XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141 +XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25 +XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147 +XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26 +XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153 +XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27 +XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159 +XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28 +XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165 +XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29 +XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171 +XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30 +XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177 +XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31 +XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183 +XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O189 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H32 +XXXX_1:O190 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O191 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O192 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H32 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O189 +XXXX_1:Al33 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si65 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si66 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O193 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O194 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O195 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H33 +XXXX_1:O196 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O197 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O198 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H33 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O195 +XXXX_1:Al34 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si67 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si68 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O199 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O200 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O201 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H34 +XXXX_1:O202 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O203 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O204 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H34 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O201 +XXXX_1:Al35 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si69 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si70 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O205 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O206 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O207 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H35 +XXXX_1:O208 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O209 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O210 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H35 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O207 +XXXX_1:Al36 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si71 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si72 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O211 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O212 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O213 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H36 +XXXX_1:O214 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O215 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O216 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H36 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O213 +XXXX_1:Al37 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si73 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si74 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O217 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O218 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O219 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H37 +XXXX_1:O220 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O221 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O222 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H37 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O219 +XXXX_1:Al38 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si75 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si76 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O223 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O224 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O225 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H38 +XXXX_1:O226 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O227 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O228 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H38 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O225 +XXXX_1:Al39 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si77 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si78 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O229 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O230 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O231 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H39 +XXXX_1:O232 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O233 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O234 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H39 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231 +XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40 +XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237 +XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41 +XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243 +XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42 +XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249 +XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43 +XXXX_1:O256 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O257 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O258 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H43 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O255 +XXXX_1:Al44 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si87 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si88 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O259 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O260 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O261 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H44 +XXXX_1:O262 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O263 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O264 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H44 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O261 +XXXX_1:Al45 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si89 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si90 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O265 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O266 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45 +XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267 +XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46 +XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273 +XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47 +XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279 +XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48 +XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285 +XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49 +XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291 +XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50 +XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297 +XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51 +XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303 +XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52 +XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309 +XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53 +XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315 +XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54 +XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321 +XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55 +XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327 +XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56 +XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333 +XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57 +XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339 +XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58 +XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345 +XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59 +XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351 +XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60 +XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357 +XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61 +XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363 +XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62 +XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369 +XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63 +XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375 +XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64 +XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381 +XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65 +XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387 +XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66 +XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393 +XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67 +XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399 +XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68 +XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405 +XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69 +XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411 +XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70 +XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417 +XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71 +XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423 +XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72 +XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429 +XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73 +XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435 +XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74 +XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441 +XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75 +XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447 +XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76 +XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453 +XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77 +XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459 +XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78 +XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465 +XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79 +XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471 +XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80 +XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477 +XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81 +XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483 +XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82 +XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489 +XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83 +XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495 +XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84 +XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501 +XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85 +XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507 +XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86 +XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513 +XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87 +XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519 +XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88 +XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525 +XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89 +XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531 +XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90 +XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537 +XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91 +XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543 +XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92 +XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549 +XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93 +XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555 +XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94 +XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561 +XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95 +XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567 +XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96 +XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573 +XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97 +XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579 +XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98 +XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585 +XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99 +XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591 +XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100 +XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597 +XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101 +XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603 +XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102 +XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609 +XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103 +XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615 +XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104 +XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621 +XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105 +XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627 +XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106 +XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633 +XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107 +XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639 +XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108 +XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645 +XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109 +XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651 +XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110 +XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657 +XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111 +XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663 +XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112 +XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669 +XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113 +XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675 +XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114 +XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681 +XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115 +XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687 +XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116 +XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693 +XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117 +XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699 +XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118 +XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705 +XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119 +XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711 +XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120 +XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717 +XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121 +XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723 +XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122 +XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729 +XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123 +XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735 +XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124 +XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741 +XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125 +XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747 +XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126 +XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753 +XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127 +XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759 +XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128 +XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/polybond/lmpsdata.py b/tools/polybond/lmpsdata.py index 52bc749ca6..430806a44e 100644 --- a/tools/polybond/lmpsdata.py +++ b/tools/polybond/lmpsdata.py @@ -1,1945 +1,1945 @@ -# -# -# lmpsdata.py -# -# For reading, writing and manipulating lammps data files -# For calculation of certain properties using lammps data files -# For creating VMD input text files using lammps data files -# All x,y,z calculations assume the information includes image flags - -class Lmpsdata: - def __init__(self,file,atomtype): - """initiates lammps data structures""" - self.atomtype=atomtype - self.keywords=[] - self.atoms=[] - self.angles=[] - self.bonds=[] - self.dihedrals=[] - self.dipoles=[] - self.impropers=[] - self.masses=[] - self.shapes=[] - self.velocities=[] - self.anglecoef=[] - self.bondcoef=[] - self.dihedralcoef=[] - self.impropercoef=[] - self.paircoef=[] - self.read(file) - - def read(self,file): - """Reads in lammps data file - Skips the first line of the file (Comment line) - First reads the header portion of the file (sectflag=1) - blank lines are skipped - header keywords delineate an assignment - if no header keyword is found, body portion begins - Second reads the body portion of the file (sectflag=2) - first line of a section has only a keyword - next line is skipped - remaining lines contain values - a blank line signifies the end of that section - if no value is listed on a line than a keyword must be used - File is read until the end - The keywords read in are stored in self.keywords""" - if file=='': - print 'no file is given. Will have to build keywords and class structures manually' - return - sectflag=1 - f=open(file,'r') - f.readline() - for line in f: - row=line.split() - if sectflag==1: - if len(row)==0: - #skip line the line is blank - pass - elif len(row)==1: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==2: - if row[1]=='atoms': - self.atomnum=row[0] - self.keywords.append('atoms') - elif row[1]=='bonds': - self.bondnum=row[0] - self.keywords.append('bonds') - elif row[1]=='angles': - self.anglenum=row[0] - self.keywords.append('angles') - elif row[1]=='dihedrals': - self.dihedralnum=row[0] - self.keywords.append('dihedrals') - elif row[1]=='impropers': - self.impropernum=row[0] - self.keywords.append('impropers') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==3: - if row[1]=='atom' and row[2]=='types': - self.atomtypenum=row[0] - self.keywords.append('atom types') - elif row[1]=='bond' and row[2]=='types': - self.bondtypenum=row[0] - self.keywords.append('bond types') - elif row[1]=='angle' and row[2]=='types': - self.angletypenum=row[0] - self.keywords.append('angle types') - elif row[1]=='dihedral' and row[2]=='types': - self.dihedraltypenum=row[0] - self.keywords.append('dihedral types') - elif row[1]=='improper' and row[2]=='types': - self.impropertypenum=row[0] - self.keywords.append('improper types') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==4: - if row[2]=='xlo' and row[3]=='xhi': - self.xdimension=[row[0], row[1]] - self.keywords.append('xlo xhi') - elif row[2]=='ylo' and row[3]=='yhi': - self.ydimension=[row[0], row[1]] - self.keywords.append('ylo yhi') - elif row[2]=='zlo' and row[3]=='zhi': - self.zdimension=[row[0], row[1]] - self.keywords.append('zlo zhi') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==5: - if row[1]=='extra' and row[2]=='bond' and row[3]=='per' and row[4]=='atom': - self.extrabonds=row[0] - self.keywords.append('extra bond per atom') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==6: - if row[3]=='xy' and row[4]=='xz' and row[5]=='yz': - self.tilt=[row[0], row[1], row[2]] - self.keywords.append('xy xz yz') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - else: - # set sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif sectflag==2: - if checkkey==1: - if len(keyword)==1: - if keyword[0]=='Atoms' or keyword[0]=='Velocities' or keyword[0]=='Masses' or\ - keyword[0]=='Shapes' or keyword[0]=='Dipoles' or keyword[0]=='Bonds' or\ - keyword[0]=='Angles' or keyword[0]=='Dihedrals' or keyword[0]=='Impropers': - bodyflag=1 - blanknum=0 - self.keywords.append(keyword[0]) - checkkey=0 - else: - bodyflag=0 - checkkey=0 - elif len(keyword)==2: - if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ - row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included - bodyflag=1 - blanknum=0 - self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) - checkkey=0 - else: - bodyflag=0 - checkkey=0 - else: - #egnore line and set bodyflag=0 - bodyflag=0 - checkkey=0 - if bodyflag==0: #bodyflag 0 means no body keyword has been found - if len(row)==1: - if row[0]=='Atoms' or row[0]=='Velocities' or row[0]=='Masses' or\ - row[0]=='Shapes' or row[0]=='Dipoles' or row[0]=='Bonds' or\ - row[0]=='Angles' or row[0]=='Dihedrals' or row[0]=='Impropers': - bodyflag=1 - blanknum=0 - keyword=row - self.keywords.append(keyword[0]) - else: - #egnore line - pass - elif len(row)==2: - if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ - row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included - bodyflag=1 - blanknum=0 - keyword=row - self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) - else: - #egnore line - pass - else: - #egnore line - pass - elif bodyflag==1: #currently assumes 1 or more blank lines are between body data keywords - if len(row)==0: - blanknum+=1 - if blanknum>1: - bodyflag=0 - elif len(keyword)==1: - if keyword[0]=='Atoms': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.atoms.append(row) - elif keyword[0]=='Velocities': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.velocities.append(row) - elif keyword[0]=='Masses': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.masses.append(row) - elif keyword[0]=='Shapes': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.shapes.append(row) - elif keyword[0]=='Dipoles': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dipoles.append(row) - elif keyword[0]=='Bonds': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.bonds.append(row) - elif keyword[0]=='Angles': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.angles.append(row) - elif keyword[0]=='Dihedrals': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dihedrals.append(row) - elif keyword[0]=='Impropers': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.impropers.append(row) - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - elif len(keyword)==2: - if keyword[0]=='Pair' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.paircoef.append(row) - elif keyword[0]=='Bond' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.bondcoef.append(row) - elif keyword[0]=='Angle' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.anglecoef.append(row) - elif keyword[0]=='Dihedral' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dihedralcoef.append(row) - elif keyword[0]=='Improper' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.impropercoef.append(row) - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - f.close() - - def write(self,file,modflag): - """Write lammps data files using the lammps keywords and lammpsdata structures - writes first line of the file as a Comment line - if no modifications to any of the lammpsdata structures (modflag=0) - Use Keywords to write lammpsdata structures directly - if modifications to any of the lammpsdata structures (modflag=1) - Key Lammpsdata structures like atom numbers, coefficient numbers - need to be modified to match the other modified lammpsdata structures - This section will still use the keywords to write lammpsdata structures. - For all modflags, the code will write data to the file until all of the - keyword's data structures have been finished writing. - The keywords are stored in self.keywords""" - f=open(file,'w') - f.write('polymer data file\n') - for row in self.keywords: - if row=='atoms': - if modflag==0: - f.write('{0} {1}\n'.format(self.atomnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.atoms),row)) - elif row=='bonds': - if modflag==0: - f.write('{0} {1}\n'.format(self.bondnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.bonds),row)) - elif row=='angles': - if modflag==0: - f.write('{0} {1}\n'.format(self.anglenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.angles),row)) - elif row=='dihedrals': - if modflag==0: - f.write('{0} {1}\n'.format(self.dihedralnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.dihedrals),row)) - elif row=='impropers': - if modflag==0: - f.write('{0} {1}\n'.format(self.impropernum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.impropers),row)) - elif row=='atom types': - if modflag==0: - f.write('{0} {1}\n'.format(self.atomtypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.masses),row)) - elif row=='bond types': - if modflag==0: - f.write('{0} {1}\n'.format(self.bondtypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.bondcoef),row)) - elif row=='angle types': - if modflag==0: - f.write('{0} {1}\n'.format(self.angletypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.anglecoef),row)) - elif row=='dihedral types': - if modflag==0: - f.write('{0} {1}\n'.format(self.dihedraltypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.dihedralcoef),row)) - elif row=='improper types': - if modflag==0: - f.write('{0} {1}\n'.format(self.impropertypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.impropercoef),row)) - elif row=='xlo xhi': - f.write('{0} {1} {2}\n'.format(self.xdimension[0],self.xdimension[1],row)) - elif row=='ylo yhi': - f.write('{0} {1} {2}\n'.format(self.ydimension[0],self.ydimension[1],row)) - elif row=='zlo zhi': - f.write('{0} {1} {2}\n'.format(self.zdimension[0],self.zdimension[1],row)) - elif row=='extra bond per atom': - f.write('{0} {1}\n'.format(self.extrabonds,row)) - elif row=='xy xz yz': - f.write('{0} {1} {2} {3}\n'.format(self.tilt[0],self.tilt[1],self.tilt[2],row)) - elif row=='Atoms': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.atoms: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Velocities': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.velocities: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Masses': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.masses: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Shapes': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.shapes: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dipoles': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dipoles: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Bonds': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.bonds: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Angles': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.angles: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dihedrals': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dihedrals: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - elif row=='Impropers': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.impropers: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Pair Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.paircoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Bond Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.bondcoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Angle Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.anglecoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dihedral Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dihedralcoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Improper Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.impropercoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - else: - pass - f.close() - - def atomorder(self): - """Takes self.atoms and organizes the atom id from least to greatest. - If the atom ids are already ordered this algorithm will do nothing.""" - current=range(len(self.atoms[0])) # initialize current [assumes self.atoms coloumn #'s does not change] - for i in range(1,len(self.atoms)): #when i=0, self.atoms will not change; therefore its skipped - for k in range(len(self.atoms[i])): - current[k]=self.atoms[i][k] - for j in range(i-1,-1,-1): - for k in range(len(self.atoms[j])): - self.atoms[j+1][k]=self.atoms[j][k] - if int(current[0]) > int(self.atoms[j][0]): - for k in range(len(current)): - self.atoms[j+1][k]=current[k] - break - elif j==0: - for k in range(len(current)): - self.atoms[j][k]=current[k] - #dont need a break here because this is the last j value in the for loop - - def addatoms(self, atoms, retlist=False): - """Appends atoms to self.atoms. Assumes atoms are written in the correct atomtype format. - Change added atom numbers in self.atoms so self.atoms will be in increasing sequential order. - If retlist is True return a list of the modified atom numbers otherwise exit.""" - initpos=len(self.atoms) #Store index of first appended atoms - for item in atoms: - self.atoms.append(range(len(item))) #initializing spots for the new atoms to go - numberchange=[] #initiate number change where the changed atom numbers will be stored - count=0 - for i in range(initpos,len(self.atoms)): - for j in range(len(self.atoms[i])): - if j==0: - self.atoms[i][0]=str(i+1) - numberchange.append(str(i+1)) - else: - self.atoms[i][j]=atoms[count][j] - count+=1 - if retlist: return numberchange - else: return #need to redo this algorithm so their is no referencing going on. - - def adddata(self,data,keyword): - """Adds data to a keyword's existing data structure - All body keywords are viable except Atoms which has its own method - All header keywords will do nothing in this algrorithm because they have their own algorithm - changes the body id number so id numbers will be in sequential order""" - if keyword=='Velocities': - pos=len(self.velocities) - for item in data: - self.velocities.append(item) #adds data to existing data structure - self.velocities[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Masses': - pos=len(self.masses) - for item in data: - self.masses.append(item) #adds data to existing data structure - self.masses[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Shapes': - pos=len(self.shapes) - for item in data: - self.shapes.append(item) #adds data to existing data structure - self.shapes[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dipoles': - pos=len(self.dipoles) - for item in data: - self.dipoles.append(item) #adds data to existing data structure - self.dipoles[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Bonds': - pos=len(self.bonds) - for item in data: - self.bonds.append(item) #adds data to existing data structure - self.bonds[pos][0]=str(pos+1) - pos+=1 - elif keyword=='Angles': - pos=len(self.angles) - for item in data: - self.angles.append(item) #adds data to existing data structure - self.angles[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dihedrals': - pos=len(self.dihedrals) - for item in data: - self.dihedrals.append(item) #adds data to existing data structure - self.dihedrals[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Impropers': - pos=len(self.impropers) - for item in data: - self.impropers.append(item) #adds data to existing data structure - self.impropers[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Pair Coeffs': - pos=len(self.paircoef) - for item in data: - self.paircoef.append(item) #adds data to existing data structure - self.paircoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Bond Coeffs': - pos=len(self.bondcoef) - for item in data: - self.bondcoef.append(item) #adds data to existing data structure - self.bondcoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Angle Coeffs': - pos=len(self.anglecoef) - for item in data: - self.anglecoef.append(item) #adds data to existing data structure - self.anglecoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dihedral Coeffs': - pos=len(self.dihedralcoef) - for item in data: - self.dihedralcoef.append(item) #adds data to existing data structure - self.dihedralcoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Improper Coeffs': - pos=len(self.impropercoef) - for item in data: - self.impropercoef.append(item) #adds data to existing data structure - self.impropercoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - -# def modifiydata(data,keyword): Will not implement -# """for modifying header data""" - - def changeatomnum(self,data,originalatoms,atomchanges,vflag=False): - """Takes data which contains atom ids - and alters those ids from the original atom id system in originalatoms - to the new atom id system in atomchanges.""" - #set up boolean array to match the size of data and with all True values -# print atomchanges - array=booleanarray(len(data),len(data[0]),True) -# print originalatoms - if vflag: # for changing atomnumbers for velocities - for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges - if originalatoms[i][0]==atomchanges[i]: continue - for j in range(len(data)): - for k in range(1): - if data[j][k]==originalatoms[i][0]: #checks if the atom id in data - #matches the atom id in origianalatoms - if array.getelement(j,k): #if the boolean array is true - #set the boolean array to False and - #change the atom id in data to atomchanges - array.setelement(j,k,False) - data[j][k]=atomchanges[i] - break - #the change of boolean array to False insures - #the atom id in data will only be changed once. - else: # for changing atom numbers for everything else - for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges - if originalatoms[i][0]==atomchanges[i]: continue - for j in range(len(data)): - for k in range(2,len(data[j])): - if data[j][k]==originalatoms[i][0]: #checks if the atom id in data - #matches the atom id in origianalatoms - if array.getelement(j,k): #if the boolean array is true - #set the boolean array to False and - #change the atom id in data to atomchanges - array.setelement(j,k,False) - data[j][k]=atomchanges[i] - break - #the change of boolean array to False insures - #the atom id in data will only be changed once. -# print data - return data - - def deletebodydata(self,keyword): - """Changes a keyword's class data structure to an empty structure""" - if keyword=='Velocities': - self.velocities=[] - elif keyword=='Masses': - self.masses=[] - elif keyword=='Shapes': - self.shapes=[] - elif keyword=='Dipoles': - self.dipoles=[] - elif keyword=='Bonds': - self.bonds=[] - elif keyword=='Angles': - self.angles=[] - elif keyword=='Dihedrals': - self.dihedrals=[] - elif keyword=='Impropers': - self.impropers=[] - elif keyword=='Pair Coeffs': - self.paircoef=[] - elif keyword=='Bond Coeffs': - self.bondcoef=[] - elif keyword=='Angle Coeffs': - self.anglecoef=[] - elif keyword=='Dihedral Coeffs': - self.dihedralcoef=[] - elif keyword=='Improper Coeffs': - self.impropercoef=[] - elif keyword=='Atoms': - self.atoms=[] - - def extractmolecules(self,molecule): - """Takes the variable molecule and - extracts the individual molecules' data back into lmpsdata. - This extraction takes place through a 4 step process. - Step 1: Use a molecule's keywords to alter the lmpsdata data structures to empty. - To accomplish this procedure use the lmpsdata method deletebodydata. - Step 2: Add the molecules' atoms to lmpsdata's atoms using the method addatoms. - Return a list of atom id changes for each molecule. - Step 3: Utilize each molecules list of atom id changes to change their data's atom id numbers. - Uses changeatomnum and returns the altered molecule's data. - Step 4: Add the altered molecules' data to lmpsdata's data using the method adddata""" - #Use molecule index 0's keyword to change the equivalent lmpsdata structures to empty - print 'extracting the molecules back to data' - for keyword in molecule[0].keywords: # step 1 - self.deletebodydata(keyword) - atomchanges=[] #initializing step 2 - for i in range(len(molecule)): # step 2 - atomchanges.append(self.addatoms(molecule[i].atoms,True)) - for i in range(len(molecule)): # step 3 - for keyword in molecule[i].keywords: - if keyword=='Angles': - molecule[i].angles=self.changeatomnum(molecule[i].angles,molecule[i].atoms,atomchanges[i]) - if keyword=='Bonds': - molecule[i].bonds=self.changeatomnum(molecule[i].bonds,molecule[i].atoms,atomchanges[i]) - elif keyword=='Dihedrals': - molecule[i].dihedrals=self.changeatomnum(molecule[i].dihedrals,molecule[i].atoms,atomchanges[i]) - elif keyword=='Velocities': - molecule[i].velocities=self.changeatomnum(molecule[i].velocities,molecule[i].atoms,atomchanges[i],True) - elif keyword=='Impropers': - molecule[i].impropers=self.changeatomnum(molecule[i].impropers,molecule[i].atoms,atomchanges[i]) - for i in range(len(molecule)): # step 4 - for keyword in molecule[i].keywords: - if keyword=='Angles': - self.adddata(molecule[i].angles,keyword) - elif keyword=='Bonds': - self.adddata(molecule[i].bonds,keyword) - elif keyword=='Dihedrals': - self.adddata(molecule[i].dihedrals,keyword) - elif keyword=='Velocities': - self.adddata(molecule[i].velocities,keyword) - elif keyword=='Impropers': - self.adddata(molecule[i].impropers,keyword) - - def density(self,ringsize,init,final,file=' '): - """Create spherical shells from the initial radius to the final radius - The spherical shell's thickness is defined by ringsize - Calculate the mass of particles within each spherical shell - Calculate the volume of each spherical shell - Then calculate the density in each spherical shell - Current code is written with the assumption the spheres are centered around the origin - If a file is listed place the results in the variable file otherwise return the results - The distance calculations are written assuming image flags are in the data file""" - rho=[] - r=[init] #initial radius to examine - radius=init+ringsize - while radius=radius**2: - if self.atomtype=='atomic' or self.atomtype=='charge' or\ - self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='granular' or self.atomtype=='peri': - type=int(row[1])-1 - else: - type=int(row[2])-1 - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='dipole': - l=len(row)-1 - dist=float(row[l-6])**2+float(row[l-7])**2+float(row[l-8])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1])-1 - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='ellipsoid': - l=len(row)-1 - dist=float(row[l-7])**2+float(row[l-8])**2+float(row[l-9])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1]) - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='hybrid': - dist=float(row[2])**2+float(row[3])**2+float(row[4])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1]) - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - rho.append(mass/volume) - if file==' ': - return r,rho - else: - f=open(file,'w') - for i in range(len(r)): - f.write('{0} {1}\n'.format(r[i],rho[i])) - f.close() - return - - def createxyz(self,file, routine='mass', values=None): - """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.atoms))) - f.write('atoms\n') - if routine=='mass': - for line in self.atoms: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - mass=self.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.9815':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - elif routine=='atomtype': - for line in self.atoms: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - elementnum=values[type] - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - - -class booleanarray: - """A class that stores boolean values in a list of lists.""" - def __init__(self,rownum, colnum, initval): - """ initialize a list of lists (array) with - rownum correspondinig to the number of lists in the list and - colnum corresponding to the number of elements in the list's list. - initval is the value the list of lists will be initialized with. - initval should be a boolean value.""" - # initializing self.array - self.array=[] - for i in range(rownum): - self.array.append(range(colnum)) - # setting elements of self.array to initval - for i in range(rownum): - for j in range(colnum): - self.setelement(i,j,initval) - - def setelement(self,rownum, colnum, value): - """Assigns value to the list of lists (array) element at rownum and colnum.""" - self.array[rownum][colnum]=value - - def getelement(self,rownum,colnum): - """Returns element in the list of lists (array) at rownum and colnum.""" - return self.array[rownum][colnum] - -def atomdistance(a,b,atomtype): - """Returns the distance between atom a and b. - Atomtype is the style the atom data is written in. - All atom data is assumed to have image flags in the data. - Atom a and atom b are assumed to be the same atomtype.""" - from math import sqrt - if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ - atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ - atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ - atomtype=='peri': - l=len(a)-1 - dist=sqrt((float(a[l-3])-float(b[l-3]))**2\ - +(float(a[l-4])-float(b[l-4]))**2\ - +(float(a[l-5])-float(b[l-5]))**2) - elif atomtype=='dipole': - l=len(a)-1 - dist=sqrt((float(a[l-6])-float(b[l-6]))**2\ - +(float(a[l-7])-float(b[l-7]))**2\ - +(float(a[l-8])-float(b[l-8]))**2) - elif atomtype=='ellipsoid': - l=len(a)-1 - dist=sqrt((float(a[l-7])-float(b[l-7]))**2\ - +(float(a[l-8])-float(b[l-8]))**2\ - +(float(a[l-9])-float(b[l-9]))**2) - elif atomtype=='hybrid': - dist=sqrt((float(a[2])-float(b[2]))**2\ - +(float(a[3])-float(b[3]))**2\ - +(float(a[4])-float(b[4]))**2) - return dist - -def distance(a,coord,atomtype): - """Returns the distance between atom a and coord. - Atomtype is the style the atom data is written in. - All atom data is assumed to have image flags in the data.""" - from math import sqrt #need to alter this slightly - if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ - atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ - atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ - atomtype=='peri': - l=len(a)-1 - dist=sqrt((float(a[l-3])-coord[2])**2\ - +(float(a[l-4])-coord[1])**2\ - +(float(a[l-5])-coord[0])**2) - elif atomtype=='dipole': - l=len(a)-1 - dist=sqrt((float(a[l-6])-coord[2])**2\ - +(float(a[l-7])-coord[1])**2\ - +(float(a[l-8])-coord[0])**2) - elif atomtype=='ellipsoid': - l=len(a)-1 - dist=sqrt((float(a[l-7])-coord[2])**2\ - +(float(a[l-8])-coord[1])**2\ - +(float(a[l-9])-coord[0])**2) - elif atomtype=='hybrid': - dist=sqrt((float(a[2])-coord[0])**2\ - +(float(a[3])-coord[1])**2\ - +(float(a[4])-coord[0])**2) - return dist - - -class particlesurface: - def __init__(self,particle,cutoff,atomid,atomtype,shape='sphere'): - """Builds a particle surface with a specific shape from a particle - The atoms chosen from the surface will have the specific atomid - atomid will be given in terms of an integer and not a string.""" - self.particle=particle.atoms - self.atomtype=atomtype - self.cutoff=cutoff - self.surface=[] - self.particlelocator=[] #stores surface particle locations with respect to the particle - self.deletedatoms=[] - if shape=='sphere': self.createspheresurf(atomid) - - def createspheresurf(self,atomid): - """Assumes sphere is centered around 0,0,0. - Finds maximum distance particle with atomid. - Than all atoms within cutoff distance of max distance - will be included into self.surface - Also will build a list of where the surface particles are - in relationship to the particle. - Will create a booleanarray to keep track of any changes made to the surface.""" - particledist=[] - for row in self.particle: #Stores all of the distances of the particle in particledist - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(row[2]) #3rd position - else: - type=int(row[1]) #2nd position - if type==atomid: #only calculates the distance if the atom has the correct atomid number - particledist.append(distance(row,[0,0,0],self.atomtype)) - else: - particledist.append(0.0) - self.maxdist=max(particledist)# finds the max dist. - for i in range(len(particledist)): - if particledist[i]>=(self.maxdist-self.cutoff): - self.particlelocator.append(i) - self.surface.append(self.particle[i]) - self.bool=booleanarray(len(self.surface),1,True) - - def getsurfatom(self,rownum): - return self.surface[rownum] - - def getbool(self,rownum): - return self.bool.getelement(rownum,0) - - def setbool(self,rownum,value): - self.bool.setelement(rownum,0,value) - - def removesurfatom(self,rownum): - """note this does not actually remove the surface atom. - Instead this adds a value to the list deletedatoms. - This list is later used in extractparticle to actually delete those atoms""" - self.deletedatoms.append(self.particlelocator[rownum]) - - def extractparticle(self): - """"deletesatoms from particle from the list of deletedatoms - and than returns the particle.""" - self.particle=self.deleteatoms(self.particle,self.deletedatoms) - return self.particle - - def deleteatoms(self,structure,rows): - """delete atoms from particle and shifts the structure down""" - new=[] - #multiple copying of b to the rows being replaced. - if rows==[]: - for line in structure: - new.append(line) #if no rows need replacing copy structure - return new - for i in range(rows[0]): - new.append(structure[i]) #copy structure to new until the first replaced row - count=0 - for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over - for j in range(i+1+count,len(structure)): - for val in rows: - if val==j: - count+=1 - break - if val==j:continue - else: - new.append(structure[j]) - break - return new - - def addatom(self,atomtype,charge=None,moleculenum=None): - """Adds an atom to the particle surface between maxdist and the cutoff distance. - This atom is stored in self.particle and self.surface. - In the current coding the particle is centered at (0,0,0). - This method has a required input of atomtype and optional inputs of charge and moleculenum. - This method currently does not support correctly self.atomtype of dipole, electron, ellipsoid, granular, peri or hybrid - Will use the image flags 0,0,0. - Note: The atomtype here is different from the atomtype attribute as part of this class - Note: If the added atom will be required for bonding later than you will need to extract the particle data - and rebuild the surface, because this method doesn't include updates to the required variables due to some coding issues""" - import math, random - # Checks to make sure self.atomtype is not set to an unsupported value - if self.atomtype=='dipole' or self.atomtype=='electron' or\ - self.atomtype=='ellipsoid' or self.atomtype=='peri' or self.atomtype=='hybrid': - print self.atomtype, 'is not currently supported. But, you can add support by adding the needed functionality and inputs' - return - - print 'adding an atom to the surface' - # Randomly assigns the position of a new atom in a spherical shell between self.cutoff and self.maxdist - foundpoint=False - while (foundpoint==False): - x=random.uniform(-self.maxdist,self.maxdist) - y=random.uniform(-self.maxdist,self.maxdist) - try: - z=random.uniform(math.sqrt(self.cutoff**2-x**2-y**2),math.sqrt(self.maxdist**2-x**2-y**2)) - except ValueError: - continue - distance=math.sqrt(x**2+y**2+z**2) - if distance=self.maxdist-self.cutoff: - foundpoint=True - - # initialize new row in self.particle and self.surface - self.particle.append([]) - self.surface.append([]) - - pposition=len(self.particle)-1 #particle position - sposition=len(self.surface)-1 #surface position - - # Adds the atom id number to the new row - self.particle[pposition].append(str(pposition+1)) - self.surface[sposition].append(str(pposition+1)) - - # Adds the atomtype and the moleculenum if needed to the new row - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - self.particle[pposition].append(str(moleculenum)) - self.surface[sposition].append(str(moleculenum)) - self.particle[pposition].append(str(atomtype)) - self.surface[sposition].append(str(atomtype)) - else: - self.particle[pposition].append(str(atomtype)) - self.surface[sposition].append(str(atomtype)) - - # Adds the charge if needed to the new row - if self.atomtype=='charge' or self.atomtype=='full': - self.particle[pposition].append(str(charge)) - self.surface[sposition].append(str(charge)) - - # Adds the atom's position to the new row - self.particle[pposition].append(str(x)) - self.surface[sposition].append(str(x)) - self.particle[pposition].append(str(y)) - self.surface[sposition].append(str(y)) - self.particle[pposition].append(str(z)) - self.surface[sposition].append(str(z)) - - # Adds the atom's image flags to the new row - self.particle[pposition].append('0') - self.surface[sposition].append('0') - self.particle[pposition].append('0') - self.surface[sposition].append('0') - self.particle[pposition].append('0') - self.surface[sposition].append('0') - - - def createxyz(self,file,data,routine='mass', values=None): - """This shows the particle surface. To show the particle surface after bonding has occurred, - you will need to extract the particle than reinsert the particle into the class and use createxyz. - Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.surface))) - f.write('atoms\n') - if routine=='mass': - for line in self.surface: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - mass=data.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.981539':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - elif routine=='atomtype': - for line in self.surface: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - elementnum=values[type] - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - -def molecules(data,init,final,processors, method='all'): - """ There are two ways to initialize the class Lmpsmolecule. - Method controls which way is chosen. - Acceptable values for Method are 'all', 'atom'. - The default method is 'all'""" - molecule=[] - from multiprocessing import Pool - p=Pool(processors) - for i in range(init,final+1): - molecule.append(p.apply_async(Lmpsmolecule,(i,data,method,))) - for i in range(len(molecule)): - molecule[i]=molecule[i].get() - p.close() - p.join() - return molecule - -class Lmpsmolecule: #Technically should be a meta class but written as a separate class for easier coding. - def __init__(self,moleculenum,data,method): - """initiates lammps molecule structures - and than extract the appropriate molecular structures from the base class data""" -# ***** Lammps Molecule Structures - self.keywords=['Atoms']#include atoms here since this will be in every instance of this class - self.atoms=[] #extract - self.angles=[] #extract if keyword is there - self.bonds=[] #extract if keyword is there - self.dihedrals=[] #extract if keyword is there - self.impropers=[] #extract if keyword is there - self.velocities=[] #extract if keyword is there -# ***** Molecule number - self.moleculenum=moleculenum -# ***** Extracting the moleculue's atom information from data - self.extract(data,method) -# ***** If methods is 'all' then self.extract will extract all of the molecule's information from data - - def extract(self,data,method): - """uses base class data to extract the molecules atoms - and any other molecule data from molecule moleculenum. This extraction is done in a two step process. - Step 1: extract data.atoms with moleculenum and renumber self.atoms beginning from 1 - store extracted atom numbers from data.atoms in a list called temp - Step 2: pass temp and data to method changeatomnum - which extracts the rest of the Lammps Molecule structures from data - and changes the atomnumbers in those structures to match the ones already in self.atoms""" - #checking to make sure atomtype is a valid molecule - #if not a valid molecule print error and exit method - if data.atomtype=='full' or data.atomtype=='molecular': -# ***** Sets the molecule's atomtype - self.atomtype=data.atomtype - else: - print "not a valid molecular structure" - return - #extract the molecule self.moleculenum from data.atom to self.atom - atomnum=1 - temp=[] - for i in range(len(data.atoms)): - if int(data.atoms[i][1])==self.moleculenum: - temp.append(data.atoms[i][0]) #store extracted atomnumbers into temp - self.atoms.append(data.atoms[i]) #store extracted atom into self.atom - self.atoms[atomnum-1][0]=str(atomnum) #change extracted atom to the correct atomnumber - atomnum+=1 #update atomnumber - #extract the rest of the Lammps Molecule structures from data using changeatomnum - if method=='atom': - return - else: - self.changeatomnum(temp,data) - - def changeatomnum(self,temp,data=' '): - """changes the atomnumbers in Lmpsmolecule structures angles, bonds, dihedrals, impropers, - and velocities in a three step process. - If data is defined extract the rest of the keywords used for Lmpsmolecule. - Step 1A:If data is defined copy from data one of the above structures. - If data is not defined skip this step. - Step 1B:If data is defined remove the rows of copy which do not contain any values from temp - Step 2: If data is defined extract from copy to an above Lmpsmolecule structure and remove the extracted rows - If data is not defined skip this step. - Step 3: Use temp and self.atoms to convert the atomnumbers in Lmpsmolecule structures - to the correct values. - temp and self.atoms line up, so temp[i] and self.atoms[i][0] - correspond to the current Lmpsmolecule structures atom numbers - and correct values - will use booleanarray class to ensure that lmpsmolecule's structure values are altered only once.""" - #Step 1 and Step 2 - if data!=' ': - #extract molecular keywords from data.keywords - for keywords in data.keywords: - if keywords=='Angles' or keywords=='Bonds' or keywords=='Dihedrals' or\ - keywords=='Impropers' or keywords=='Velocities': - self.keywords.append(keywords) - for keywords in self.keywords: - if keywords!='Atoms': print 'extracting the data from', keywords - if keywords=='Angles': - copy=self.copy(data.angles) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.angles.append(copy[j]) - l=len(self.angles)-1 - self.angles[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Bonds': - copy=self.copy(data.bonds) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.bonds.append(copy[j]) - l=len(self.bonds)-1 - self.bonds[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Dihedrals': - copy=self.copy(data.dihedrals) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - structnum=1 - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.dihedrals.append(copy[j]) - l=len(self.dihedrals)-1 - self.dihedrals[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Impropers': - copy=self.copy(data.impropers) #Step 1B - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.impropers.append(copy[j]) - l=len(self.impropers)-1 - self.impropers[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Velocities': - copy=self.copy(data.velocities) #Step 1 - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(1): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(1): - if copy[j][i]==item: - found.append(j) - self.velocities.append(copy[j]) - l=len(self.velocities)-1 - self.velocities[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - - #Step 3 - for keywords in self.keywords: - if keywords!='Atoms': print 'altering data structure values for', keywords - if keywords=='Angles': - copy=self.copy(self.angles) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.angles[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Bonds': - copy=self.copy(self.bonds) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.bonds[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Dihedrals': - copy=self.copy(self.dihedrals) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.dihedrals[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Impropers': - copy=self.copy(self.impropers) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.impropers[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Velocities': - copy=self.copy(self.velocities) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(1): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.velocities[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - - def copy(self,structure): - """copies structure to same and returns same.""" - same=[] - for row in structure: - same.append(row) - return same - - def deleterows(self,structure,rows): # run through this {structure is list of strings and rows is list - #of numbers} - """delete rows in a structure and shifts the structure up - rows must be in increasing order for this algorithm to work correctly""" - new=[] - #multiple copying of b to the rows being replaced. - if rows==[]: - for line in structure: - new.append(line) #if no rows need replacing copy structure - return new - for i in range(rows[0]): - new.append(structure[i]) #copy structure to new until the first replaced row - count=0 - for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over - for j in range(i+1+count,len(structure)): - for val in rows: - if val==j: - count+=1 - break - if val==j:continue - else: - new.append(structure[j]) - break - return new - - def modifyatom(self,atomnumber,column,newvalue): - """modifies self.atom[atomnumber-1][column] to newvalue. - *note: newvalue needs to be a string - if column is 0 than changeatomnum method might need runnning for all atoms - that have had their atomnumber(column=0) modified. - changeatomnum method is not ran in this method when column=0""" - self.atoms[atomnumber-1][column]=newvalue - - - def deleteatoms(self,atomnumbers,atomid): - """Algorithm to find all atoms bonded to atomnumbers in the direction of atomid. - Atomid can be a list or a single integer. The single integer corresponds to atom's atomtype value. - The list corresponds to the atom's atomid values. The only difference between both cases is in the top portion of code. - When all bonded atoms have been found; ie: (the modified return values from findbonds yields an empty list); - delete those bonded atoms and all molecule structures which contain those atoms. - Convert the list of bonded atoms into rows and delete those rows from molecule.atoms""" - print 'finding atoms to delete' - bondedatoms=[] - # 1st iteration - nextatoms=self.findbonds(atomnumbers) - try: # tests whether atomid is a list or a single integer - atomid[0] - except TypeError: - #need to remove atoms from nextatoms which dont have the proper atom id - testflag=True - i=0 - while testflag: - if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop - if int(self.atoms[nextatoms[i]-1][2])!=atomid:#uses the atom id for the row in atoms and than checks atom id - del nextatoms[i] #delets the atom at i - i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased - i+=1 #increase i by 1 - else: - #need to remove atoms from nextatoms which dont have the proper atom id - testflag=True - i=0 - while testflag: - if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop - keep=False - for id in atomid: - if int(self.atoms[nextatoms[i]-1][0])==id: #checking if atomid is in next atom - keep=True #keep this atom - break - if not keep: - del nextatoms[i] #delets the atom at i - i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased - i+=1 #increase i by 1 - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - - #2nd iteration - if prevatoms==[]: - print 'no bonds were found in first iteration that had atomid criteria' - return - - nextatoms=self.findbonds(prevatoms) - #need to remove atoms from nextatoms which are in atomnumbers - for atom in atomnumbers: - for i in range(len(nextatoms)): - if nextatoms[i]==atom: #checking if atom is in next atom - del nextatoms[i] #delete the atom at i - break - if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - #iterative process for finding the rest of the atoms bonded to atomnumbers in the direction of atomid. - while prevatoms!=[]: - nextatoms=self.findbonds(prevatoms) - #need to remove atoms from nextatoms which are in the prevatoms - for atom in bondedatoms: - for i in range(len(nextatoms)): - if nextatoms[i]==atom: #checking if atom is in next atom - del nextatoms[i] #delete the atom at i - break - if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - print 'the atoms to delete are', bondedatoms - print 'deleting atoms from structures' - #delete bonded atoms from the molecule's structures except the atom structure - for i in range(1,len(self.keywords)): #goes through all keywords except the atom keyword - print self.keywords[i] - if self.keywords[i]=='Angles': - rows=self.findatomnumbers(bondedatoms,self.angles,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.angles=self.deleterows(self.angles,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Bonds': - rows=self.findatomnumbers(bondedatoms,self.bonds,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.bonds=self.deleterows(self.bonds,rows)#requires that rows be in increasing order - elif self.keywords[i]=='Dihedrals': - rows=self.findatomnumbers(bondedatoms,self.dihedrals,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.dihedrals=self.deleterows(self.dihedrals,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Impropers': - rows=self.findatomnumbers(bondedatoms,self.impropers,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.impropers=self.deleterows(self.impropers,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Velocities': - rows=self.findatomnumbers(bondedatoms,self.velocities,True) - rows=self.listorder(rows) #to order the rows in increasing order - self.velocities=self.deleterows(self.velocities,rows) #requires that rows be in increasing order - - print 'Atoms' - #convert bondedatoms from atom numbers to row numbers - for i in range(len(bondedatoms)): - bondedatoms[i]-=1 - bondedatoms=self.listorder(bondedatoms) #to order the row numbers in increasing order - #delete bonded atoms (row numbers) from the atom structure - self.atoms=self.deleterows(self.atoms,bondedatoms) #requires that row numbers be in increasing order - - def findatomnumbers(self,atomnumbers,structure,vflag): #need to read through this algorithm - """Algorithm to find atomnumbers in a molecule structure except. - Atoms structure is not handled in here. - Returns a list of the rows in which the atomnumbers are contained in the molecule structure""" - rows=[] - if vflag: #for handling velocity structure - for atom in atomnumbers: - for i in range(len(structure)): - if int(structure[i][0])==atom: - #duplicate rows for vflag=True are not possible. - rows.append(i) - break - else: #for handling all other structures except atoms - for atom in atomnumbers: - for i in range(len(structure)): - for j in range(2,len(structure[i])): - if int(structure[i][j])==atom: - #need to make sure duplicate value of rows are not being added - if rows==[]: - rows.append(i) #appends the row number - else: - #checking for duplicate values of rows - duplicateflag=0 - for k in range(len(rows)): - if rows[k]==i: - duplicateflag=1 - break - if duplicateflag==0: #if no duplicates adds bond number - rows.append(i) #appends the row number - break - print 'the finished row is', rows - return rows - - def listorder(self,struct): - """Takes struct and organizes the list from least to greatest. - If the list is already ordered this algorithm will do nothing.""" - if len(struct)==1: return struct #with the length at 1; there is only one element and therefore nothing to order - for i in range(1,len(struct)): #when i=0, struct will not change; therefore its skipped - copy=struct[i] - for j in range(i-1,-1,-1): - struct[j+1]=struct[j] - if copy >struct[j]: - struct[j+1]=copy - break - elif j==0: - struct[j]=copy - #dont need a break here because this is the last j value in the for loop - print 'the organized row is', struct - return struct - - - - def findbonds(self,atomnumbers): - """Algorithm to find all atoms bonded to atomnumbers. - Returns a list of atomnumbers""" - #finds the bonds in which the atomnumbers are located - bondids=[] - for i in range(len(atomnumbers)): - for j in range(len(self.bonds)): - for k in range(2,len(self.bonds[j])): - if int(self.bonds[j][k])==atomnumbers[i]: - if bondids==[]: - bondids.append(int(self.bonds[j][0])) #appends the bond number - else: - #checking for duplicates of bondids - duplicateflag=0 - for l in range(len(bondids)): - if bondids[l]==int(self.bonds[j][0]): - duplicateflag=1 - break - if duplicateflag==0: #if no duplicates adds bond number - bondids.append(int(self.bonds[j][0])) - break - - #Using bondids find the atoms bonded to atomnumbers - bondedatoms=[] - from math import fabs - for id in bondids: - for atoms in atomnumbers: - found=False - for i in range(2,len(self.bonds[id-1])): - if int(self.bonds[id-1][i])==atoms: - j=int(fabs(i-5)) #switches the index from the atomnumber location to the other location - bondedatoms.append(int(self.bonds[id-1][j])) #appends the atomnuber at the other location - found=True - break - if found==True: break - return bondedatoms - - def findparticlebondingpoints(self,particle,atomid,cutoffdistance,bondnumber): - """Particle is a particlesurfaceobject, atomid is an int. - Finds atoms with atomid in the molecule which are less than the cutoffdistance from atoms in the particle. - The found atoms and particles locations are stored in a 3 dimensional list called possiblebonds - The first index corresponds with the molecule's atom - The second index correspons with the molecule/particle combination - The third index corresponds with whether the value is the molecule or the particle - Always bonds the two ends of the molecule that meet cutoff requirement. - All other possible bonds are randomly chosen until the required bondnumbers are met. - After every bond is chosen, the particle object's boolean list is updated, and possiblebonds is updated. - The update to possiblebonds involves removing the row from which the bonded molecule's atom is located - and also removing the particle atom and it's corresponding bonded atom from other rows of possiblebonds. - The final bonds are all stored in self.bonding as a 2 dimensional list""" - possiblebonds=[] - for i in range(len(self.atoms)): - if int(self.atoms[i][2])==atomid: - row=[] - for j in range(len(particle.surface)): - #assumes molecule and particle have same atomtype if not true than atomdistance will give bad value - if atomdistance(self.atoms[i],particle.surface[j],self.atomtype)<=cutoffdistance: - if particle.getbool(j): row.append([i,j]) #if not bonded than can form a possible bond - if row!=[]:possiblebonds.append(row) #need to correct this.... - - #initiate section which assigns bonds into bonding information - bonds=0 - self.bondinginformation=[] #initiate new class member - - #Checks to see if no bonds are possible [2 possible cases] - if possiblebonds==[]: - print 'no possible bonds can be formed' - return - if bondnumber==0: - print 'bondnumber is 0; so, no possible bonds can form' - return - - #section which assigns a bond to the first molecule atom which can be bonded. - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) - bonds+=1 - if bonds==bondnumber: return - del possiblebonds[0] #deletes possible bonds to the first molecule which can be bonded - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) #updates possiblebonds - #by removing any bonds which contain the newly bonded particle. - - if possiblebonds==[]:return - #section which finds the last molecule atom which can be bonded - l=len(possiblebonds)-1 - while possiblebonds[l]==[]:# to find the last molecule atom which can be bonded - if possiblebonds==[]:return - del possiblebonds[l] #since there are no more possible bonds in this location delete - l-=1 #go to next possible spot where the last molecule atom could be bonded - - #section which assigns a bond to the last molecule atom which can be bonded. - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,l)) - bonds+=1 - if bonds==bondnumber: return - del possiblebonds[l] #deletes possible bonds to the last molecule which can be bonded - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) - - if bondnumber-bonds>=len(possiblebonds): #the rest of the bonds are assigned in order - while possiblebonds!=[]: - if possiblebonds[0]==[]: #if row of possible bonds is empty then delete the row - del possiblebonds[0] - else: #else find a bond in the row of possible bonds - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) - #dont need to update bonds since possiblebonds will become empty at the same time or before bonds - #is equal to bondnumber - del possiblebonds[0] - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) - return - else: #the rest of the bonds are assigned randomly - from random import randint #use to randomly choose an index to bond. - while bondsx,y,z[molecular] - # for j in range(3,6): - # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here - #elif self.atomtype=='full':#4-6->x,y,z[full] - # for j in range(4,7): - # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here - #alters the atomtype to newid of the molecule's atoms bonded to the particle. - self.modifyatom(self.bondinginformation[i][0]+1,2,newid) #uses the atomid here - if self.atomtype=='full': - # Alters the charge of the molecule's atoms bonded to the particle to newcharge - self.modifyatom(self.bondinginformation[i][0]+1,3,newcharge) - - #This is a separate loop so atom id's and row indexes for previous steps wont get out of sync - #create atomnumbers to begin deletion process. - atomnumbers=[] - for i in range(len(self.bondinginformation)): - atomnumbers.append(self.bondinginformation[i][0]+1)#using actual atomnumbers rather than the row index - - #Call algorithm to find all atoms bonded to atomnumbers in the direction of atomid. - #Than delete those atoms and all molecule structures which contain those atoms. - self.deleteatoms(atomnumbers,atomid) - - print 'beginning deletion process of the surface atoms for which the molecule atoms have replaced' - #Goes through the bondinginformation and superficially removes the surfaceatom - for i in range(len(self.bondinginformation)): - particle.removesurfatom(self.bondinginformation[i][1]) #uses the row number - #Allows the particle extract method used outside this class to remove this atom. - - def createxyz(self,file,data,routine='mass', values=None): - """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.atoms))) - f.write('atoms\n') - if routine=='mass': - for line in self.atoms: - type=int(line[2])-1 - mass=data.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.9815':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - f.close() - elif routine=='atomtype': - for line in self.atoms: - type=int(line[2])-1 - elementnum=values[type] - l=len(line)-1 - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - f.close() +# +# +# lmpsdata.py +# +# For reading, writing and manipulating lammps data files +# For calculation of certain properties using lammps data files +# For creating VMD input text files using lammps data files +# All x,y,z calculations assume the information includes image flags + +class Lmpsdata: + def __init__(self,file,atomtype): + """initiates lammps data structures""" + self.atomtype=atomtype + self.keywords=[] + self.atoms=[] + self.angles=[] + self.bonds=[] + self.dihedrals=[] + self.dipoles=[] + self.impropers=[] + self.masses=[] + self.shapes=[] + self.velocities=[] + self.anglecoef=[] + self.bondcoef=[] + self.dihedralcoef=[] + self.impropercoef=[] + self.paircoef=[] + self.read(file) + + def read(self,file): + """Reads in lammps data file + Skips the first line of the file (Comment line) + First reads the header portion of the file (sectflag=1) + blank lines are skipped + header keywords delineate an assignment + if no header keyword is found, body portion begins + Second reads the body portion of the file (sectflag=2) + first line of a section has only a keyword + next line is skipped + remaining lines contain values + a blank line signifies the end of that section + if no value is listed on a line than a keyword must be used + File is read until the end + The keywords read in are stored in self.keywords""" + if file=='': + print 'no file is given. Will have to build keywords and class structures manually' + return + sectflag=1 + f=open(file,'r') + f.readline() + for line in f: + row=line.split() + if sectflag==1: + if len(row)==0: + #skip line the line is blank + pass + elif len(row)==1: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==2: + if row[1]=='atoms': + self.atomnum=row[0] + self.keywords.append('atoms') + elif row[1]=='bonds': + self.bondnum=row[0] + self.keywords.append('bonds') + elif row[1]=='angles': + self.anglenum=row[0] + self.keywords.append('angles') + elif row[1]=='dihedrals': + self.dihedralnum=row[0] + self.keywords.append('dihedrals') + elif row[1]=='impropers': + self.impropernum=row[0] + self.keywords.append('impropers') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==3: + if row[1]=='atom' and row[2]=='types': + self.atomtypenum=row[0] + self.keywords.append('atom types') + elif row[1]=='bond' and row[2]=='types': + self.bondtypenum=row[0] + self.keywords.append('bond types') + elif row[1]=='angle' and row[2]=='types': + self.angletypenum=row[0] + self.keywords.append('angle types') + elif row[1]=='dihedral' and row[2]=='types': + self.dihedraltypenum=row[0] + self.keywords.append('dihedral types') + elif row[1]=='improper' and row[2]=='types': + self.impropertypenum=row[0] + self.keywords.append('improper types') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==4: + if row[2]=='xlo' and row[3]=='xhi': + self.xdimension=[row[0], row[1]] + self.keywords.append('xlo xhi') + elif row[2]=='ylo' and row[3]=='yhi': + self.ydimension=[row[0], row[1]] + self.keywords.append('ylo yhi') + elif row[2]=='zlo' and row[3]=='zhi': + self.zdimension=[row[0], row[1]] + self.keywords.append('zlo zhi') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==5: + if row[1]=='extra' and row[2]=='bond' and row[3]=='per' and row[4]=='atom': + self.extrabonds=row[0] + self.keywords.append('extra bond per atom') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==6: + if row[3]=='xy' and row[4]=='xz' and row[5]=='yz': + self.tilt=[row[0], row[1], row[2]] + self.keywords.append('xy xz yz') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + else: + # set sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif sectflag==2: + if checkkey==1: + if len(keyword)==1: + if keyword[0]=='Atoms' or keyword[0]=='Velocities' or keyword[0]=='Masses' or\ + keyword[0]=='Shapes' or keyword[0]=='Dipoles' or keyword[0]=='Bonds' or\ + keyword[0]=='Angles' or keyword[0]=='Dihedrals' or keyword[0]=='Impropers': + bodyflag=1 + blanknum=0 + self.keywords.append(keyword[0]) + checkkey=0 + else: + bodyflag=0 + checkkey=0 + elif len(keyword)==2: + if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ + row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included + bodyflag=1 + blanknum=0 + self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) + checkkey=0 + else: + bodyflag=0 + checkkey=0 + else: + #egnore line and set bodyflag=0 + bodyflag=0 + checkkey=0 + if bodyflag==0: #bodyflag 0 means no body keyword has been found + if len(row)==1: + if row[0]=='Atoms' or row[0]=='Velocities' or row[0]=='Masses' or\ + row[0]=='Shapes' or row[0]=='Dipoles' or row[0]=='Bonds' or\ + row[0]=='Angles' or row[0]=='Dihedrals' or row[0]=='Impropers': + bodyflag=1 + blanknum=0 + keyword=row + self.keywords.append(keyword[0]) + else: + #egnore line + pass + elif len(row)==2: + if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ + row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included + bodyflag=1 + blanknum=0 + keyword=row + self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) + else: + #egnore line + pass + else: + #egnore line + pass + elif bodyflag==1: #currently assumes 1 or more blank lines are between body data keywords + if len(row)==0: + blanknum+=1 + if blanknum>1: + bodyflag=0 + elif len(keyword)==1: + if keyword[0]=='Atoms': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.atoms.append(row) + elif keyword[0]=='Velocities': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.velocities.append(row) + elif keyword[0]=='Masses': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.masses.append(row) + elif keyword[0]=='Shapes': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.shapes.append(row) + elif keyword[0]=='Dipoles': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dipoles.append(row) + elif keyword[0]=='Bonds': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.bonds.append(row) + elif keyword[0]=='Angles': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.angles.append(row) + elif keyword[0]=='Dihedrals': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dihedrals.append(row) + elif keyword[0]=='Impropers': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.impropers.append(row) + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + elif len(keyword)==2: + if keyword[0]=='Pair' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.paircoef.append(row) + elif keyword[0]=='Bond' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.bondcoef.append(row) + elif keyword[0]=='Angle' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.anglecoef.append(row) + elif keyword[0]=='Dihedral' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dihedralcoef.append(row) + elif keyword[0]=='Improper' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.impropercoef.append(row) + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + f.close() + + def write(self,file,modflag): + """Write lammps data files using the lammps keywords and lammpsdata structures + writes first line of the file as a Comment line + if no modifications to any of the lammpsdata structures (modflag=0) + Use Keywords to write lammpsdata structures directly + if modifications to any of the lammpsdata structures (modflag=1) + Key Lammpsdata structures like atom numbers, coefficient numbers + need to be modified to match the other modified lammpsdata structures + This section will still use the keywords to write lammpsdata structures. + For all modflags, the code will write data to the file until all of the + keyword's data structures have been finished writing. + The keywords are stored in self.keywords""" + f=open(file,'w') + f.write('polymer data file\n') + for row in self.keywords: + if row=='atoms': + if modflag==0: + f.write('{0} {1}\n'.format(self.atomnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.atoms),row)) + elif row=='bonds': + if modflag==0: + f.write('{0} {1}\n'.format(self.bondnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.bonds),row)) + elif row=='angles': + if modflag==0: + f.write('{0} {1}\n'.format(self.anglenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.angles),row)) + elif row=='dihedrals': + if modflag==0: + f.write('{0} {1}\n'.format(self.dihedralnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.dihedrals),row)) + elif row=='impropers': + if modflag==0: + f.write('{0} {1}\n'.format(self.impropernum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.impropers),row)) + elif row=='atom types': + if modflag==0: + f.write('{0} {1}\n'.format(self.atomtypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.masses),row)) + elif row=='bond types': + if modflag==0: + f.write('{0} {1}\n'.format(self.bondtypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.bondcoef),row)) + elif row=='angle types': + if modflag==0: + f.write('{0} {1}\n'.format(self.angletypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.anglecoef),row)) + elif row=='dihedral types': + if modflag==0: + f.write('{0} {1}\n'.format(self.dihedraltypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.dihedralcoef),row)) + elif row=='improper types': + if modflag==0: + f.write('{0} {1}\n'.format(self.impropertypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.impropercoef),row)) + elif row=='xlo xhi': + f.write('{0} {1} {2}\n'.format(self.xdimension[0],self.xdimension[1],row)) + elif row=='ylo yhi': + f.write('{0} {1} {2}\n'.format(self.ydimension[0],self.ydimension[1],row)) + elif row=='zlo zhi': + f.write('{0} {1} {2}\n'.format(self.zdimension[0],self.zdimension[1],row)) + elif row=='extra bond per atom': + f.write('{0} {1}\n'.format(self.extrabonds,row)) + elif row=='xy xz yz': + f.write('{0} {1} {2} {3}\n'.format(self.tilt[0],self.tilt[1],self.tilt[2],row)) + elif row=='Atoms': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.atoms: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Velocities': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.velocities: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Masses': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.masses: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Shapes': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.shapes: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dipoles': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dipoles: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Bonds': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.bonds: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Angles': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.angles: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dihedrals': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dihedrals: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + elif row=='Impropers': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.impropers: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Pair Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.paircoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Bond Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.bondcoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Angle Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.anglecoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dihedral Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dihedralcoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Improper Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.impropercoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + else: + pass + f.close() + + def atomorder(self): + """Takes self.atoms and organizes the atom id from least to greatest. + If the atom ids are already ordered this algorithm will do nothing.""" + current=range(len(self.atoms[0])) # initialize current [assumes self.atoms coloumn #'s does not change] + for i in range(1,len(self.atoms)): #when i=0, self.atoms will not change; therefore its skipped + for k in range(len(self.atoms[i])): + current[k]=self.atoms[i][k] + for j in range(i-1,-1,-1): + for k in range(len(self.atoms[j])): + self.atoms[j+1][k]=self.atoms[j][k] + if int(current[0]) > int(self.atoms[j][0]): + for k in range(len(current)): + self.atoms[j+1][k]=current[k] + break + elif j==0: + for k in range(len(current)): + self.atoms[j][k]=current[k] + #dont need a break here because this is the last j value in the for loop + + def addatoms(self, atoms, retlist=False): + """Appends atoms to self.atoms. Assumes atoms are written in the correct atomtype format. + Change added atom numbers in self.atoms so self.atoms will be in increasing sequential order. + If retlist is True return a list of the modified atom numbers otherwise exit.""" + initpos=len(self.atoms) #Store index of first appended atoms + for item in atoms: + self.atoms.append(range(len(item))) #initializing spots for the new atoms to go + numberchange=[] #initiate number change where the changed atom numbers will be stored + count=0 + for i in range(initpos,len(self.atoms)): + for j in range(len(self.atoms[i])): + if j==0: + self.atoms[i][0]=str(i+1) + numberchange.append(str(i+1)) + else: + self.atoms[i][j]=atoms[count][j] + count+=1 + if retlist: return numberchange + else: return #need to redo this algorithm so their is no referencing going on. + + def adddata(self,data,keyword): + """Adds data to a keyword's existing data structure + All body keywords are viable except Atoms which has its own method + All header keywords will do nothing in this algrorithm because they have their own algorithm + changes the body id number so id numbers will be in sequential order""" + if keyword=='Velocities': + pos=len(self.velocities) + for item in data: + self.velocities.append(item) #adds data to existing data structure + self.velocities[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Masses': + pos=len(self.masses) + for item in data: + self.masses.append(item) #adds data to existing data structure + self.masses[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Shapes': + pos=len(self.shapes) + for item in data: + self.shapes.append(item) #adds data to existing data structure + self.shapes[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dipoles': + pos=len(self.dipoles) + for item in data: + self.dipoles.append(item) #adds data to existing data structure + self.dipoles[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Bonds': + pos=len(self.bonds) + for item in data: + self.bonds.append(item) #adds data to existing data structure + self.bonds[pos][0]=str(pos+1) + pos+=1 + elif keyword=='Angles': + pos=len(self.angles) + for item in data: + self.angles.append(item) #adds data to existing data structure + self.angles[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dihedrals': + pos=len(self.dihedrals) + for item in data: + self.dihedrals.append(item) #adds data to existing data structure + self.dihedrals[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Impropers': + pos=len(self.impropers) + for item in data: + self.impropers.append(item) #adds data to existing data structure + self.impropers[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Pair Coeffs': + pos=len(self.paircoef) + for item in data: + self.paircoef.append(item) #adds data to existing data structure + self.paircoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Bond Coeffs': + pos=len(self.bondcoef) + for item in data: + self.bondcoef.append(item) #adds data to existing data structure + self.bondcoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Angle Coeffs': + pos=len(self.anglecoef) + for item in data: + self.anglecoef.append(item) #adds data to existing data structure + self.anglecoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dihedral Coeffs': + pos=len(self.dihedralcoef) + for item in data: + self.dihedralcoef.append(item) #adds data to existing data structure + self.dihedralcoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Improper Coeffs': + pos=len(self.impropercoef) + for item in data: + self.impropercoef.append(item) #adds data to existing data structure + self.impropercoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + +# def modifiydata(data,keyword): Will not implement +# """for modifying header data""" + + def changeatomnum(self,data,originalatoms,atomchanges,vflag=False): + """Takes data which contains atom ids + and alters those ids from the original atom id system in originalatoms + to the new atom id system in atomchanges.""" + #set up boolean array to match the size of data and with all True values +# print atomchanges + array=booleanarray(len(data),len(data[0]),True) +# print originalatoms + if vflag: # for changing atomnumbers for velocities + for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges + if originalatoms[i][0]==atomchanges[i]: continue + for j in range(len(data)): + for k in range(1): + if data[j][k]==originalatoms[i][0]: #checks if the atom id in data + #matches the atom id in origianalatoms + if array.getelement(j,k): #if the boolean array is true + #set the boolean array to False and + #change the atom id in data to atomchanges + array.setelement(j,k,False) + data[j][k]=atomchanges[i] + break + #the change of boolean array to False insures + #the atom id in data will only be changed once. + else: # for changing atom numbers for everything else + for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges + if originalatoms[i][0]==atomchanges[i]: continue + for j in range(len(data)): + for k in range(2,len(data[j])): + if data[j][k]==originalatoms[i][0]: #checks if the atom id in data + #matches the atom id in origianalatoms + if array.getelement(j,k): #if the boolean array is true + #set the boolean array to False and + #change the atom id in data to atomchanges + array.setelement(j,k,False) + data[j][k]=atomchanges[i] + break + #the change of boolean array to False insures + #the atom id in data will only be changed once. +# print data + return data + + def deletebodydata(self,keyword): + """Changes a keyword's class data structure to an empty structure""" + if keyword=='Velocities': + self.velocities=[] + elif keyword=='Masses': + self.masses=[] + elif keyword=='Shapes': + self.shapes=[] + elif keyword=='Dipoles': + self.dipoles=[] + elif keyword=='Bonds': + self.bonds=[] + elif keyword=='Angles': + self.angles=[] + elif keyword=='Dihedrals': + self.dihedrals=[] + elif keyword=='Impropers': + self.impropers=[] + elif keyword=='Pair Coeffs': + self.paircoef=[] + elif keyword=='Bond Coeffs': + self.bondcoef=[] + elif keyword=='Angle Coeffs': + self.anglecoef=[] + elif keyword=='Dihedral Coeffs': + self.dihedralcoef=[] + elif keyword=='Improper Coeffs': + self.impropercoef=[] + elif keyword=='Atoms': + self.atoms=[] + + def extractmolecules(self,molecule): + """Takes the variable molecule and + extracts the individual molecules' data back into lmpsdata. + This extraction takes place through a 4 step process. + Step 1: Use a molecule's keywords to alter the lmpsdata data structures to empty. + To accomplish this procedure use the lmpsdata method deletebodydata. + Step 2: Add the molecules' atoms to lmpsdata's atoms using the method addatoms. + Return a list of atom id changes for each molecule. + Step 3: Utilize each molecules list of atom id changes to change their data's atom id numbers. + Uses changeatomnum and returns the altered molecule's data. + Step 4: Add the altered molecules' data to lmpsdata's data using the method adddata""" + #Use molecule index 0's keyword to change the equivalent lmpsdata structures to empty + print 'extracting the molecules back to data' + for keyword in molecule[0].keywords: # step 1 + self.deletebodydata(keyword) + atomchanges=[] #initializing step 2 + for i in range(len(molecule)): # step 2 + atomchanges.append(self.addatoms(molecule[i].atoms,True)) + for i in range(len(molecule)): # step 3 + for keyword in molecule[i].keywords: + if keyword=='Angles': + molecule[i].angles=self.changeatomnum(molecule[i].angles,molecule[i].atoms,atomchanges[i]) + if keyword=='Bonds': + molecule[i].bonds=self.changeatomnum(molecule[i].bonds,molecule[i].atoms,atomchanges[i]) + elif keyword=='Dihedrals': + molecule[i].dihedrals=self.changeatomnum(molecule[i].dihedrals,molecule[i].atoms,atomchanges[i]) + elif keyword=='Velocities': + molecule[i].velocities=self.changeatomnum(molecule[i].velocities,molecule[i].atoms,atomchanges[i],True) + elif keyword=='Impropers': + molecule[i].impropers=self.changeatomnum(molecule[i].impropers,molecule[i].atoms,atomchanges[i]) + for i in range(len(molecule)): # step 4 + for keyword in molecule[i].keywords: + if keyword=='Angles': + self.adddata(molecule[i].angles,keyword) + elif keyword=='Bonds': + self.adddata(molecule[i].bonds,keyword) + elif keyword=='Dihedrals': + self.adddata(molecule[i].dihedrals,keyword) + elif keyword=='Velocities': + self.adddata(molecule[i].velocities,keyword) + elif keyword=='Impropers': + self.adddata(molecule[i].impropers,keyword) + + def density(self,ringsize,init,final,file=' '): + """Create spherical shells from the initial radius to the final radius + The spherical shell's thickness is defined by ringsize + Calculate the mass of particles within each spherical shell + Calculate the volume of each spherical shell + Then calculate the density in each spherical shell + Current code is written with the assumption the spheres are centered around the origin + If a file is listed place the results in the variable file otherwise return the results + The distance calculations are written assuming image flags are in the data file""" + rho=[] + r=[init] #initial radius to examine + radius=init+ringsize + while radius=radius**2: + if self.atomtype=='atomic' or self.atomtype=='charge' or\ + self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='granular' or self.atomtype=='peri': + type=int(row[1])-1 + else: + type=int(row[2])-1 + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='dipole': + l=len(row)-1 + dist=float(row[l-6])**2+float(row[l-7])**2+float(row[l-8])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1])-1 + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='ellipsoid': + l=len(row)-1 + dist=float(row[l-7])**2+float(row[l-8])**2+float(row[l-9])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1]) + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='hybrid': + dist=float(row[2])**2+float(row[3])**2+float(row[4])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1]) + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + rho.append(mass/volume) + if file==' ': + return r,rho + else: + f=open(file,'w') + for i in range(len(r)): + f.write('{0} {1}\n'.format(r[i],rho[i])) + f.close() + return + + def createxyz(self,file, routine='mass', values=None): + """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.atoms))) + f.write('atoms\n') + if routine=='mass': + for line in self.atoms: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + mass=self.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.9815':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + elif routine=='atomtype': + for line in self.atoms: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + elementnum=values[type] + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + + +class booleanarray: + """A class that stores boolean values in a list of lists.""" + def __init__(self,rownum, colnum, initval): + """ initialize a list of lists (array) with + rownum correspondinig to the number of lists in the list and + colnum corresponding to the number of elements in the list's list. + initval is the value the list of lists will be initialized with. + initval should be a boolean value.""" + # initializing self.array + self.array=[] + for i in range(rownum): + self.array.append(range(colnum)) + # setting elements of self.array to initval + for i in range(rownum): + for j in range(colnum): + self.setelement(i,j,initval) + + def setelement(self,rownum, colnum, value): + """Assigns value to the list of lists (array) element at rownum and colnum.""" + self.array[rownum][colnum]=value + + def getelement(self,rownum,colnum): + """Returns element in the list of lists (array) at rownum and colnum.""" + return self.array[rownum][colnum] + +def atomdistance(a,b,atomtype): + """Returns the distance between atom a and b. + Atomtype is the style the atom data is written in. + All atom data is assumed to have image flags in the data. + Atom a and atom b are assumed to be the same atomtype.""" + from math import sqrt + if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ + atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ + atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ + atomtype=='peri': + l=len(a)-1 + dist=sqrt((float(a[l-3])-float(b[l-3]))**2\ + +(float(a[l-4])-float(b[l-4]))**2\ + +(float(a[l-5])-float(b[l-5]))**2) + elif atomtype=='dipole': + l=len(a)-1 + dist=sqrt((float(a[l-6])-float(b[l-6]))**2\ + +(float(a[l-7])-float(b[l-7]))**2\ + +(float(a[l-8])-float(b[l-8]))**2) + elif atomtype=='ellipsoid': + l=len(a)-1 + dist=sqrt((float(a[l-7])-float(b[l-7]))**2\ + +(float(a[l-8])-float(b[l-8]))**2\ + +(float(a[l-9])-float(b[l-9]))**2) + elif atomtype=='hybrid': + dist=sqrt((float(a[2])-float(b[2]))**2\ + +(float(a[3])-float(b[3]))**2\ + +(float(a[4])-float(b[4]))**2) + return dist + +def distance(a,coord,atomtype): + """Returns the distance between atom a and coord. + Atomtype is the style the atom data is written in. + All atom data is assumed to have image flags in the data.""" + from math import sqrt #need to alter this slightly + if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ + atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ + atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ + atomtype=='peri': + l=len(a)-1 + dist=sqrt((float(a[l-3])-coord[2])**2\ + +(float(a[l-4])-coord[1])**2\ + +(float(a[l-5])-coord[0])**2) + elif atomtype=='dipole': + l=len(a)-1 + dist=sqrt((float(a[l-6])-coord[2])**2\ + +(float(a[l-7])-coord[1])**2\ + +(float(a[l-8])-coord[0])**2) + elif atomtype=='ellipsoid': + l=len(a)-1 + dist=sqrt((float(a[l-7])-coord[2])**2\ + +(float(a[l-8])-coord[1])**2\ + +(float(a[l-9])-coord[0])**2) + elif atomtype=='hybrid': + dist=sqrt((float(a[2])-coord[0])**2\ + +(float(a[3])-coord[1])**2\ + +(float(a[4])-coord[0])**2) + return dist + + +class particlesurface: + def __init__(self,particle,cutoff,atomid,atomtype,shape='sphere'): + """Builds a particle surface with a specific shape from a particle + The atoms chosen from the surface will have the specific atomid + atomid will be given in terms of an integer and not a string.""" + self.particle=particle.atoms + self.atomtype=atomtype + self.cutoff=cutoff + self.surface=[] + self.particlelocator=[] #stores surface particle locations with respect to the particle + self.deletedatoms=[] + if shape=='sphere': self.createspheresurf(atomid) + + def createspheresurf(self,atomid): + """Assumes sphere is centered around 0,0,0. + Finds maximum distance particle with atomid. + Than all atoms within cutoff distance of max distance + will be included into self.surface + Also will build a list of where the surface particles are + in relationship to the particle. + Will create a booleanarray to keep track of any changes made to the surface.""" + particledist=[] + for row in self.particle: #Stores all of the distances of the particle in particledist + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(row[2]) #3rd position + else: + type=int(row[1]) #2nd position + if type==atomid: #only calculates the distance if the atom has the correct atomid number + particledist.append(distance(row,[0,0,0],self.atomtype)) + else: + particledist.append(0.0) + self.maxdist=max(particledist)# finds the max dist. + for i in range(len(particledist)): + if particledist[i]>=(self.maxdist-self.cutoff): + self.particlelocator.append(i) + self.surface.append(self.particle[i]) + self.bool=booleanarray(len(self.surface),1,True) + + def getsurfatom(self,rownum): + return self.surface[rownum] + + def getbool(self,rownum): + return self.bool.getelement(rownum,0) + + def setbool(self,rownum,value): + self.bool.setelement(rownum,0,value) + + def removesurfatom(self,rownum): + """note this does not actually remove the surface atom. + Instead this adds a value to the list deletedatoms. + This list is later used in extractparticle to actually delete those atoms""" + self.deletedatoms.append(self.particlelocator[rownum]) + + def extractparticle(self): + """"deletesatoms from particle from the list of deletedatoms + and than returns the particle.""" + self.particle=self.deleteatoms(self.particle,self.deletedatoms) + return self.particle + + def deleteatoms(self,structure,rows): + """delete atoms from particle and shifts the structure down""" + new=[] + #multiple copying of b to the rows being replaced. + if rows==[]: + for line in structure: + new.append(line) #if no rows need replacing copy structure + return new + for i in range(rows[0]): + new.append(structure[i]) #copy structure to new until the first replaced row + count=0 + for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over + for j in range(i+1+count,len(structure)): + for val in rows: + if val==j: + count+=1 + break + if val==j:continue + else: + new.append(structure[j]) + break + return new + + def addatom(self,atomtype,charge=None,moleculenum=None): + """Adds an atom to the particle surface between maxdist and the cutoff distance. + This atom is stored in self.particle and self.surface. + In the current coding the particle is centered at (0,0,0). + This method has a required input of atomtype and optional inputs of charge and moleculenum. + This method currently does not support correctly self.atomtype of dipole, electron, ellipsoid, granular, peri or hybrid + Will use the image flags 0,0,0. + Note: The atomtype here is different from the atomtype attribute as part of this class + Note: If the added atom will be required for bonding later than you will need to extract the particle data + and rebuild the surface, because this method doesn't include updates to the required variables due to some coding issues""" + import math, random + # Checks to make sure self.atomtype is not set to an unsupported value + if self.atomtype=='dipole' or self.atomtype=='electron' or\ + self.atomtype=='ellipsoid' or self.atomtype=='peri' or self.atomtype=='hybrid': + print self.atomtype, 'is not currently supported. But, you can add support by adding the needed functionality and inputs' + return + + print 'adding an atom to the surface' + # Randomly assigns the position of a new atom in a spherical shell between self.cutoff and self.maxdist + foundpoint=False + while (foundpoint==False): + x=random.uniform(-self.maxdist,self.maxdist) + y=random.uniform(-self.maxdist,self.maxdist) + try: + z=random.uniform(math.sqrt(self.cutoff**2-x**2-y**2),math.sqrt(self.maxdist**2-x**2-y**2)) + except ValueError: + continue + distance=math.sqrt(x**2+y**2+z**2) + if distance=self.maxdist-self.cutoff: + foundpoint=True + + # initialize new row in self.particle and self.surface + self.particle.append([]) + self.surface.append([]) + + pposition=len(self.particle)-1 #particle position + sposition=len(self.surface)-1 #surface position + + # Adds the atom id number to the new row + self.particle[pposition].append(str(pposition+1)) + self.surface[sposition].append(str(pposition+1)) + + # Adds the atomtype and the moleculenum if needed to the new row + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + self.particle[pposition].append(str(moleculenum)) + self.surface[sposition].append(str(moleculenum)) + self.particle[pposition].append(str(atomtype)) + self.surface[sposition].append(str(atomtype)) + else: + self.particle[pposition].append(str(atomtype)) + self.surface[sposition].append(str(atomtype)) + + # Adds the charge if needed to the new row + if self.atomtype=='charge' or self.atomtype=='full': + self.particle[pposition].append(str(charge)) + self.surface[sposition].append(str(charge)) + + # Adds the atom's position to the new row + self.particle[pposition].append(str(x)) + self.surface[sposition].append(str(x)) + self.particle[pposition].append(str(y)) + self.surface[sposition].append(str(y)) + self.particle[pposition].append(str(z)) + self.surface[sposition].append(str(z)) + + # Adds the atom's image flags to the new row + self.particle[pposition].append('0') + self.surface[sposition].append('0') + self.particle[pposition].append('0') + self.surface[sposition].append('0') + self.particle[pposition].append('0') + self.surface[sposition].append('0') + + + def createxyz(self,file,data,routine='mass', values=None): + """This shows the particle surface. To show the particle surface after bonding has occurred, + you will need to extract the particle than reinsert the particle into the class and use createxyz. + Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.surface))) + f.write('atoms\n') + if routine=='mass': + for line in self.surface: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + mass=data.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.981539':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + elif routine=='atomtype': + for line in self.surface: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + elementnum=values[type] + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + +def molecules(data,init,final,processors, method='all'): + """ There are two ways to initialize the class Lmpsmolecule. + Method controls which way is chosen. + Acceptable values for Method are 'all', 'atom'. + The default method is 'all'""" + molecule=[] + from multiprocessing import Pool + p=Pool(processors) + for i in range(init,final+1): + molecule.append(p.apply_async(Lmpsmolecule,(i,data,method,))) + for i in range(len(molecule)): + molecule[i]=molecule[i].get() + p.close() + p.join() + return molecule + +class Lmpsmolecule: #Technically should be a meta class but written as a separate class for easier coding. + def __init__(self,moleculenum,data,method): + """initiates lammps molecule structures + and than extract the appropriate molecular structures from the base class data""" +# ***** Lammps Molecule Structures + self.keywords=['Atoms']#include atoms here since this will be in every instance of this class + self.atoms=[] #extract + self.angles=[] #extract if keyword is there + self.bonds=[] #extract if keyword is there + self.dihedrals=[] #extract if keyword is there + self.impropers=[] #extract if keyword is there + self.velocities=[] #extract if keyword is there +# ***** Molecule number + self.moleculenum=moleculenum +# ***** Extracting the moleculue's atom information from data + self.extract(data,method) +# ***** If methods is 'all' then self.extract will extract all of the molecule's information from data + + def extract(self,data,method): + """uses base class data to extract the molecules atoms + and any other molecule data from molecule moleculenum. This extraction is done in a two step process. + Step 1: extract data.atoms with moleculenum and renumber self.atoms beginning from 1 + store extracted atom numbers from data.atoms in a list called temp + Step 2: pass temp and data to method changeatomnum + which extracts the rest of the Lammps Molecule structures from data + and changes the atomnumbers in those structures to match the ones already in self.atoms""" + #checking to make sure atomtype is a valid molecule + #if not a valid molecule print error and exit method + if data.atomtype=='full' or data.atomtype=='molecular': +# ***** Sets the molecule's atomtype + self.atomtype=data.atomtype + else: + print "not a valid molecular structure" + return + #extract the molecule self.moleculenum from data.atom to self.atom + atomnum=1 + temp=[] + for i in range(len(data.atoms)): + if int(data.atoms[i][1])==self.moleculenum: + temp.append(data.atoms[i][0]) #store extracted atomnumbers into temp + self.atoms.append(data.atoms[i]) #store extracted atom into self.atom + self.atoms[atomnum-1][0]=str(atomnum) #change extracted atom to the correct atomnumber + atomnum+=1 #update atomnumber + #extract the rest of the Lammps Molecule structures from data using changeatomnum + if method=='atom': + return + else: + self.changeatomnum(temp,data) + + def changeatomnum(self,temp,data=' '): + """changes the atomnumbers in Lmpsmolecule structures angles, bonds, dihedrals, impropers, + and velocities in a three step process. + If data is defined extract the rest of the keywords used for Lmpsmolecule. + Step 1A:If data is defined copy from data one of the above structures. + If data is not defined skip this step. + Step 1B:If data is defined remove the rows of copy which do not contain any values from temp + Step 2: If data is defined extract from copy to an above Lmpsmolecule structure and remove the extracted rows + If data is not defined skip this step. + Step 3: Use temp and self.atoms to convert the atomnumbers in Lmpsmolecule structures + to the correct values. + temp and self.atoms line up, so temp[i] and self.atoms[i][0] + correspond to the current Lmpsmolecule structures atom numbers + and correct values + will use booleanarray class to ensure that lmpsmolecule's structure values are altered only once.""" + #Step 1 and Step 2 + if data!=' ': + #extract molecular keywords from data.keywords + for keywords in data.keywords: + if keywords=='Angles' or keywords=='Bonds' or keywords=='Dihedrals' or\ + keywords=='Impropers' or keywords=='Velocities': + self.keywords.append(keywords) + for keywords in self.keywords: + if keywords!='Atoms': print 'extracting the data from', keywords + if keywords=='Angles': + copy=self.copy(data.angles) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.angles.append(copy[j]) + l=len(self.angles)-1 + self.angles[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Bonds': + copy=self.copy(data.bonds) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.bonds.append(copy[j]) + l=len(self.bonds)-1 + self.bonds[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Dihedrals': + copy=self.copy(data.dihedrals) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + structnum=1 + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.dihedrals.append(copy[j]) + l=len(self.dihedrals)-1 + self.dihedrals[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Impropers': + copy=self.copy(data.impropers) #Step 1B + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.impropers.append(copy[j]) + l=len(self.impropers)-1 + self.impropers[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Velocities': + copy=self.copy(data.velocities) #Step 1 + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(1): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(1): + if copy[j][i]==item: + found.append(j) + self.velocities.append(copy[j]) + l=len(self.velocities)-1 + self.velocities[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + + #Step 3 + for keywords in self.keywords: + if keywords!='Atoms': print 'altering data structure values for', keywords + if keywords=='Angles': + copy=self.copy(self.angles) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.angles[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Bonds': + copy=self.copy(self.bonds) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.bonds[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Dihedrals': + copy=self.copy(self.dihedrals) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.dihedrals[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Impropers': + copy=self.copy(self.impropers) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.impropers[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Velocities': + copy=self.copy(self.velocities) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(1): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.velocities[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + + def copy(self,structure): + """copies structure to same and returns same.""" + same=[] + for row in structure: + same.append(row) + return same + + def deleterows(self,structure,rows): # run through this {structure is list of strings and rows is list + #of numbers} + """delete rows in a structure and shifts the structure up + rows must be in increasing order for this algorithm to work correctly""" + new=[] + #multiple copying of b to the rows being replaced. + if rows==[]: + for line in structure: + new.append(line) #if no rows need replacing copy structure + return new + for i in range(rows[0]): + new.append(structure[i]) #copy structure to new until the first replaced row + count=0 + for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over + for j in range(i+1+count,len(structure)): + for val in rows: + if val==j: + count+=1 + break + if val==j:continue + else: + new.append(structure[j]) + break + return new + + def modifyatom(self,atomnumber,column,newvalue): + """modifies self.atom[atomnumber-1][column] to newvalue. + *note: newvalue needs to be a string + if column is 0 than changeatomnum method might need runnning for all atoms + that have had their atomnumber(column=0) modified. + changeatomnum method is not ran in this method when column=0""" + self.atoms[atomnumber-1][column]=newvalue + + + def deleteatoms(self,atomnumbers,atomid): + """Algorithm to find all atoms bonded to atomnumbers in the direction of atomid. + Atomid can be a list or a single integer. The single integer corresponds to atom's atomtype value. + The list corresponds to the atom's atomid values. The only difference between both cases is in the top portion of code. + When all bonded atoms have been found; ie: (the modified return values from findbonds yields an empty list); + delete those bonded atoms and all molecule structures which contain those atoms. + Convert the list of bonded atoms into rows and delete those rows from molecule.atoms""" + print 'finding atoms to delete' + bondedatoms=[] + # 1st iteration + nextatoms=self.findbonds(atomnumbers) + try: # tests whether atomid is a list or a single integer + atomid[0] + except TypeError: + #need to remove atoms from nextatoms which dont have the proper atom id + testflag=True + i=0 + while testflag: + if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop + if int(self.atoms[nextatoms[i]-1][2])!=atomid:#uses the atom id for the row in atoms and than checks atom id + del nextatoms[i] #delets the atom at i + i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased + i+=1 #increase i by 1 + else: + #need to remove atoms from nextatoms which dont have the proper atom id + testflag=True + i=0 + while testflag: + if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop + keep=False + for id in atomid: + if int(self.atoms[nextatoms[i]-1][0])==id: #checking if atomid is in next atom + keep=True #keep this atom + break + if not keep: + del nextatoms[i] #delets the atom at i + i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased + i+=1 #increase i by 1 + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + + #2nd iteration + if prevatoms==[]: + print 'no bonds were found in first iteration that had atomid criteria' + return + + nextatoms=self.findbonds(prevatoms) + #need to remove atoms from nextatoms which are in atomnumbers + for atom in atomnumbers: + for i in range(len(nextatoms)): + if nextatoms[i]==atom: #checking if atom is in next atom + del nextatoms[i] #delete the atom at i + break + if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + #iterative process for finding the rest of the atoms bonded to atomnumbers in the direction of atomid. + while prevatoms!=[]: + nextatoms=self.findbonds(prevatoms) + #need to remove atoms from nextatoms which are in the prevatoms + for atom in bondedatoms: + for i in range(len(nextatoms)): + if nextatoms[i]==atom: #checking if atom is in next atom + del nextatoms[i] #delete the atom at i + break + if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + print 'the atoms to delete are', bondedatoms + print 'deleting atoms from structures' + #delete bonded atoms from the molecule's structures except the atom structure + for i in range(1,len(self.keywords)): #goes through all keywords except the atom keyword + print self.keywords[i] + if self.keywords[i]=='Angles': + rows=self.findatomnumbers(bondedatoms,self.angles,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.angles=self.deleterows(self.angles,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Bonds': + rows=self.findatomnumbers(bondedatoms,self.bonds,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.bonds=self.deleterows(self.bonds,rows)#requires that rows be in increasing order + elif self.keywords[i]=='Dihedrals': + rows=self.findatomnumbers(bondedatoms,self.dihedrals,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.dihedrals=self.deleterows(self.dihedrals,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Impropers': + rows=self.findatomnumbers(bondedatoms,self.impropers,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.impropers=self.deleterows(self.impropers,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Velocities': + rows=self.findatomnumbers(bondedatoms,self.velocities,True) + rows=self.listorder(rows) #to order the rows in increasing order + self.velocities=self.deleterows(self.velocities,rows) #requires that rows be in increasing order + + print 'Atoms' + #convert bondedatoms from atom numbers to row numbers + for i in range(len(bondedatoms)): + bondedatoms[i]-=1 + bondedatoms=self.listorder(bondedatoms) #to order the row numbers in increasing order + #delete bonded atoms (row numbers) from the atom structure + self.atoms=self.deleterows(self.atoms,bondedatoms) #requires that row numbers be in increasing order + + def findatomnumbers(self,atomnumbers,structure,vflag): #need to read through this algorithm + """Algorithm to find atomnumbers in a molecule structure except. + Atoms structure is not handled in here. + Returns a list of the rows in which the atomnumbers are contained in the molecule structure""" + rows=[] + if vflag: #for handling velocity structure + for atom in atomnumbers: + for i in range(len(structure)): + if int(structure[i][0])==atom: + #duplicate rows for vflag=True are not possible. + rows.append(i) + break + else: #for handling all other structures except atoms + for atom in atomnumbers: + for i in range(len(structure)): + for j in range(2,len(structure[i])): + if int(structure[i][j])==atom: + #need to make sure duplicate value of rows are not being added + if rows==[]: + rows.append(i) #appends the row number + else: + #checking for duplicate values of rows + duplicateflag=0 + for k in range(len(rows)): + if rows[k]==i: + duplicateflag=1 + break + if duplicateflag==0: #if no duplicates adds bond number + rows.append(i) #appends the row number + break + print 'the finished row is', rows + return rows + + def listorder(self,struct): + """Takes struct and organizes the list from least to greatest. + If the list is already ordered this algorithm will do nothing.""" + if len(struct)==1: return struct #with the length at 1; there is only one element and therefore nothing to order + for i in range(1,len(struct)): #when i=0, struct will not change; therefore its skipped + copy=struct[i] + for j in range(i-1,-1,-1): + struct[j+1]=struct[j] + if copy >struct[j]: + struct[j+1]=copy + break + elif j==0: + struct[j]=copy + #dont need a break here because this is the last j value in the for loop + print 'the organized row is', struct + return struct + + + + def findbonds(self,atomnumbers): + """Algorithm to find all atoms bonded to atomnumbers. + Returns a list of atomnumbers""" + #finds the bonds in which the atomnumbers are located + bondids=[] + for i in range(len(atomnumbers)): + for j in range(len(self.bonds)): + for k in range(2,len(self.bonds[j])): + if int(self.bonds[j][k])==atomnumbers[i]: + if bondids==[]: + bondids.append(int(self.bonds[j][0])) #appends the bond number + else: + #checking for duplicates of bondids + duplicateflag=0 + for l in range(len(bondids)): + if bondids[l]==int(self.bonds[j][0]): + duplicateflag=1 + break + if duplicateflag==0: #if no duplicates adds bond number + bondids.append(int(self.bonds[j][0])) + break + + #Using bondids find the atoms bonded to atomnumbers + bondedatoms=[] + from math import fabs + for id in bondids: + for atoms in atomnumbers: + found=False + for i in range(2,len(self.bonds[id-1])): + if int(self.bonds[id-1][i])==atoms: + j=int(fabs(i-5)) #switches the index from the atomnumber location to the other location + bondedatoms.append(int(self.bonds[id-1][j])) #appends the atomnuber at the other location + found=True + break + if found==True: break + return bondedatoms + + def findparticlebondingpoints(self,particle,atomid,cutoffdistance,bondnumber): + """Particle is a particlesurfaceobject, atomid is an int. + Finds atoms with atomid in the molecule which are less than the cutoffdistance from atoms in the particle. + The found atoms and particles locations are stored in a 3 dimensional list called possiblebonds + The first index corresponds with the molecule's atom + The second index correspons with the molecule/particle combination + The third index corresponds with whether the value is the molecule or the particle + Always bonds the two ends of the molecule that meet cutoff requirement. + All other possible bonds are randomly chosen until the required bondnumbers are met. + After every bond is chosen, the particle object's boolean list is updated, and possiblebonds is updated. + The update to possiblebonds involves removing the row from which the bonded molecule's atom is located + and also removing the particle atom and it's corresponding bonded atom from other rows of possiblebonds. + The final bonds are all stored in self.bonding as a 2 dimensional list""" + possiblebonds=[] + for i in range(len(self.atoms)): + if int(self.atoms[i][2])==atomid: + row=[] + for j in range(len(particle.surface)): + #assumes molecule and particle have same atomtype if not true than atomdistance will give bad value + if atomdistance(self.atoms[i],particle.surface[j],self.atomtype)<=cutoffdistance: + if particle.getbool(j): row.append([i,j]) #if not bonded than can form a possible bond + if row!=[]:possiblebonds.append(row) #need to correct this.... + + #initiate section which assigns bonds into bonding information + bonds=0 + self.bondinginformation=[] #initiate new class member + + #Checks to see if no bonds are possible [2 possible cases] + if possiblebonds==[]: + print 'no possible bonds can be formed' + return + if bondnumber==0: + print 'bondnumber is 0; so, no possible bonds can form' + return + + #section which assigns a bond to the first molecule atom which can be bonded. + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) + bonds+=1 + if bonds==bondnumber: return + del possiblebonds[0] #deletes possible bonds to the first molecule which can be bonded + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) #updates possiblebonds + #by removing any bonds which contain the newly bonded particle. + + if possiblebonds==[]:return + #section which finds the last molecule atom which can be bonded + l=len(possiblebonds)-1 + while possiblebonds[l]==[]:# to find the last molecule atom which can be bonded + if possiblebonds==[]:return + del possiblebonds[l] #since there are no more possible bonds in this location delete + l-=1 #go to next possible spot where the last molecule atom could be bonded + + #section which assigns a bond to the last molecule atom which can be bonded. + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,l)) + bonds+=1 + if bonds==bondnumber: return + del possiblebonds[l] #deletes possible bonds to the last molecule which can be bonded + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) + + if bondnumber-bonds>=len(possiblebonds): #the rest of the bonds are assigned in order + while possiblebonds!=[]: + if possiblebonds[0]==[]: #if row of possible bonds is empty then delete the row + del possiblebonds[0] + else: #else find a bond in the row of possible bonds + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) + #dont need to update bonds since possiblebonds will become empty at the same time or before bonds + #is equal to bondnumber + del possiblebonds[0] + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) + return + else: #the rest of the bonds are assigned randomly + from random import randint #use to randomly choose an index to bond. + while bondsx,y,z[molecular] + # for j in range(3,6): + # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here + #elif self.atomtype=='full':#4-6->x,y,z[full] + # for j in range(4,7): + # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here + #alters the atomtype to newid of the molecule's atoms bonded to the particle. + self.modifyatom(self.bondinginformation[i][0]+1,2,newid) #uses the atomid here + if self.atomtype=='full': + # Alters the charge of the molecule's atoms bonded to the particle to newcharge + self.modifyatom(self.bondinginformation[i][0]+1,3,newcharge) + + #This is a separate loop so atom id's and row indexes for previous steps wont get out of sync + #create atomnumbers to begin deletion process. + atomnumbers=[] + for i in range(len(self.bondinginformation)): + atomnumbers.append(self.bondinginformation[i][0]+1)#using actual atomnumbers rather than the row index + + #Call algorithm to find all atoms bonded to atomnumbers in the direction of atomid. + #Than delete those atoms and all molecule structures which contain those atoms. + self.deleteatoms(atomnumbers,atomid) + + print 'beginning deletion process of the surface atoms for which the molecule atoms have replaced' + #Goes through the bondinginformation and superficially removes the surfaceatom + for i in range(len(self.bondinginformation)): + particle.removesurfatom(self.bondinginformation[i][1]) #uses the row number + #Allows the particle extract method used outside this class to remove this atom. + + def createxyz(self,file,data,routine='mass', values=None): + """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.atoms))) + f.write('atoms\n') + if routine=='mass': + for line in self.atoms: + type=int(line[2])-1 + mass=data.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.9815':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + f.close() + elif routine=='atomtype': + for line in self.atoms: + type=int(line[2])-1 + elementnum=values[type] + l=len(line)-1 + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + f.close() diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml index bcb672321e..a6c5844b6c 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:58 2021 +lammps_version: 17 Feb 2022 +date_generated: Thu Mar 17 19:43:17 2022 epsilon: 2e-14 +skip_tests: prerequisites: ! | atom full fix spring/rg @@ -11,9 +12,9 @@ post_commands: ! | fix test solute spring/rg 10.0 NULL input_file: in.fourmol natoms: 29 -global_scalar: 2.28284405113276 +global_scalar: 2.2828440511327632 run_pos: ! |2 - 1 -2.7045538630662386e-01 2.4912156114977786e+00 -1.6695860623999764e-01 + 1 -2.7045538630662386e-01 2.4912156114977786e+00 -1.6695860623999767e-01 2 3.1004042556254785e-01 2.9612350151324356e+00 -8.5466362489112224e-01 3 -7.0398524408175600e-01 1.2305507880027069e+00 -6.2777529566908619e-01 4 -1.5818155384081236e+00 1.4837405418512759e+00 -1.2538710203031622e+00 @@ -43,33 +44,33 @@ run_pos: ! |2 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00 run_vel: ! |2 - 1 8.1709752174462542e-03 1.6515688596142518e-02 4.7900602931841710e-03 - 2 5.4503971185775359e-03 5.1783216918025263e-03 -1.4372851752161298e-03 - 3 -8.2293181444702025e-03 -1.2926946755956580e-02 -4.0984684087231526e-03 - 4 -3.7691559672827545e-03 -6.5727436126565286e-03 -1.1183447702477240e-03 - 5 -1.1021393058885439e-02 -9.8909848370648083e-03 -2.8413942770682352e-03 + 1 8.1709752174462542e-03 1.6515688596142514e-02 4.7900602931841684e-03 + 2 5.4503971185775411e-03 5.1783216918025367e-03 -1.4372851752161293e-03 + 3 -8.2293181444702043e-03 -1.2926946755956573e-02 -4.0984684087231457e-03 + 4 -3.7691559672827506e-03 -6.5727436126565338e-03 -1.1183447702477318e-03 + 5 -1.1021393058885434e-02 -9.8909848370648135e-03 -2.8413942770682383e-03 6 -3.9676421867697674e-02 4.6816949894224760e-02 3.7148621014876211e-02 7 9.1057372865591753e-04 -1.0128576591025795e-02 -5.1567805812137879e-02 - 8 7.9064819523862306e-03 -3.3506478635237690e-03 3.4557066595965268e-02 + 8 7.9064819523862306e-03 -3.3506478635237699e-03 3.4557066595965268e-02 9 1.5643732414084173e-03 3.7365718597172125e-03 1.5047128287408378e-02 - 10 2.9201230978839865e-02 -2.9249253288638165e-02 -1.5018033840725952e-02 + 10 2.9201230978839872e-02 -2.9249253288638168e-02 -1.5018033840725952e-02 11 -4.7837548086858278e-03 -3.7476576867801988e-03 -2.3461210747735017e-03 - 12 2.2691604899250286e-03 -3.4766287463205091e-04 -3.0638559638336716e-03 - 13 2.7524108097519047e-03 5.8172920420346171e-03 -7.9444854604175251e-04 - 14 3.5242391705623136e-03 -5.7939413457956208e-03 -3.9473455124488044e-03 - 15 -1.8552706489784355e-03 -5.8556732093022392e-03 6.2939676447533247e-03 - 16 1.8681112813127045e-02 -1.3261876488936336e-02 -4.5638880990403745e-02 - 17 -1.2896548250722183e-02 9.7532806974487893e-03 3.7296012357338384e-02 - 18 -8.0065794849152119e-04 -8.6270473216451689e-04 -1.4483040697105679e-03 - 19 1.2452390836177711e-03 -2.5061097118792130e-03 7.2998631009750618e-03 - 20 3.5930060229590064e-03 3.6938860309242609e-03 3.2322732687903584e-03 - 21 -1.4689220370648721e-03 -2.7352129763334656e-04 7.0581624213162688e-04 - 22 -7.0694199254627624e-03 -4.2577148924886872e-03 2.8079117614129140e-04 - 23 6.0446963117387039e-03 -1.4000131614805551e-03 2.5819754847001223e-03 - 24 3.1926367903015851e-04 -9.9445664751400781e-04 1.4999996958302617e-04 - 25 1.3789754516173812e-04 -4.4335894884620919e-03 -8.1808136724237357e-04 - 26 2.0485904035224033e-03 2.7813358633828971e-03 4.3245727149209051e-03 - 27 4.5604120292954369e-04 -1.0305523026882344e-03 2.1188058381008324e-04 - 28 -6.2544520861855133e-03 1.4127711176149574e-03 -1.8429821884795954e-03 - 29 6.4110631534415174e-04 3.1273432719600572e-03 3.7253671105653696e-03 + 12 2.2691604899250325e-03 -3.4766287463204712e-04 -3.0638559638336751e-03 + 13 2.7524108097519012e-03 5.8172920420346101e-03 -7.9444854604174731e-04 + 14 3.5242391705623084e-03 -5.7939413457956243e-03 -3.9473455124488009e-03 + 15 -1.8552706489784417e-03 -5.8556732093022409e-03 6.2939676447533325e-03 + 16 1.8681112813127041e-02 -1.3261876488936333e-02 -4.5638880990403745e-02 + 17 -1.2896548250722183e-02 9.7532806974487875e-03 3.7296012357338384e-02 + 18 -8.0065794849152119e-04 -8.6270473216451592e-04 -1.4483040697105707e-03 + 19 1.2452390836177679e-03 -2.5061097118792169e-03 7.2998631009750653e-03 + 20 3.5930060229590077e-03 3.6938860309242627e-03 3.2322732687903649e-03 + 21 -1.4689220370648717e-03 -2.7352129763334574e-04 7.0581624213162438e-04 + 22 -7.0694199254627719e-03 -4.2577148924886890e-03 2.8079117614129563e-04 + 23 6.0446963117387047e-03 -1.4000131614805551e-03 2.5819754847001292e-03 + 24 3.1926367903015803e-04 -9.9445664751400564e-04 1.4999996958302473e-04 + 25 1.3789754516173503e-04 -4.4335894884621032e-03 -8.1808136724237216e-04 + 26 2.0485904035224068e-03 2.7813358633828954e-03 4.3245727149209120e-03 + 27 4.5604120292954331e-04 -1.0305523026882316e-03 2.1188058381008232e-04 + 28 -6.2544520861855151e-03 1.4127711176149509e-03 -1.8429821884795954e-03 + 29 6.4110631534415575e-04 3.1273432719600524e-03 3.7253671105653718e-03 ... diff --git a/unittest/force-styles/tests/mol-pair-harmonic_cut.yaml b/unittest/force-styles/tests/mol-pair-harmonic_cut.yaml index fb2714626f..dc51292f09 100644 --- a/unittest/force-styles/tests/mol-pair-harmonic_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-harmonic_cut.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 7 Jan 2022 -date_generated: Sat Jan 15 17:42:24 2022 +lammps_version: 17 Feb 2022 +date_generated: Thu Mar 17 12:17:29 2022 epsilon: 5e-14 skip_tests: prerequisites: ! | @@ -22,72 +22,72 @@ extract: ! | k 2 cut 2 natoms: 29 -init_vdwl: 0.6229303832094011 +init_vdwl: 0.6003476898466759 init_coul: 0 init_stress: ! |2- - 2.7086112336155066e-01 2.7116413086977192e-01 3.9219767031763964e-01 -1.0030847564854772e-01 4.4609473180383268e-02 -4.3637124113592815e-02 + 6.3963005653058946e-01 7.1519698969658307e-01 8.3953096834417618e-01 -3.0649148758034217e-01 1.0599012001110508e-01 -1.3877096492522245e-01 init_forces: ! |2 - 1 8.0131849873788189e-03 4.9888010120265600e-02 2.8122360795900539e-02 - 2 7.9791227934915224e-03 6.5662021486410233e-03 -9.3912001601608869e-03 - 3 -3.0383030044476164e-02 -2.4462070024746502e-02 -6.7080526995988831e-03 - 4 -4.2871382862959282e-03 1.2944422156819623e-04 -3.1664690534881235e-03 - 5 -2.5653599407787658e-03 -5.6347847352330024e-03 5.7588483204582012e-03 - 6 -2.7432516621812987e-02 2.2443342050432843e-02 6.0842119146428050e-03 - 7 -2.3732010354850359e-02 4.8925005245008778e-03 -1.0554388509160603e-01 - 8 -1.9721449495438432e-02 8.7099489439665806e-03 7.7340656614040257e-02 - 9 3.1079843659201794e-03 3.3474898466584100e-03 1.3753907856580455e-02 - 10 1.5600383364335340e-02 -3.4154073795756010e-02 -2.4568763191891510e-02 - 11 -6.4786170866648325e-04 -2.7187839165446434e-03 -4.0027246972607657e-03 - 12 4.5446169193717613e-02 9.5334383719478614e-03 -2.3805265135058946e-02 - 13 3.6852167147282842e-03 -1.4578336695269954e-03 -6.9263908097426375e-05 - 14 -1.4516812720744084e-03 2.9539789066737132e-04 -3.7646771444256287e-03 - 15 -5.4837745225155548e-05 3.7892348244262858e-03 1.3279622443994443e-03 - 16 2.7804441490434852e-02 -2.9016569654227675e-02 -2.3977127174652516e-02 - 17 -1.3606174403879238e-03 -1.2150893147040220e-02 7.2609480510219010e-02 + 1 7.0438713602526872e-03 1.1706152750653551e-01 5.4712675540992420e-02 + 2 1.3504851916468200e-02 1.1113450684494288e-02 -1.5894825880400830e-02 + 3 -7.2786318493231694e-02 1.1975922020916106e-02 1.3127637084914592e-02 + 4 -1.8465070026751268e-02 -3.4221096570373308e-03 -1.4100761324388448e-02 + 5 -1.0296188510787074e-02 -2.3382804041170442e-02 1.9785560446688579e-02 + 6 -2.1929767108802640e-02 -3.2426452142233575e-03 -1.1030419306681707e-02 + 7 -4.3980232685449767e-02 1.1872779043727558e-02 -1.8404719693751120e-01 + 8 -7.2842604104299921e-02 3.8227512449602395e-02 7.8877667349525254e-02 + 9 5.1634001278835608e-03 5.5612987284791452e-03 2.2849834884719662e-02 + 10 2.0791418921607262e-02 -4.5255639600447872e-02 -4.3789525353028359e-02 + 11 -2.1408603815808221e-05 -1.3019527502359612e-02 -1.6028430345066309e-02 + 12 9.7697155356735760e-02 1.6249333465666035e-02 -4.9613679095051530e-02 + 13 1.1706923236039075e-02 -4.6311379170340177e-03 -2.2003244799252521e-04 + 14 -4.5646357843715816e-03 9.2884285848874237e-04 -1.1837570919059313e-02 + 15 2.3748277465696177e-03 1.3459497973092842e-02 3.4029096701611201e-03 + 16 5.9824492918551089e-02 -6.9827456434651242e-02 -1.2081985939579952e-02 + 17 2.6779283733402489e-02 -6.3668844364078728e-02 1.6588814257175855e-01 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 21 -2.8478436810585638e-03 -3.4997997565726423e-03 1.0311097670993996e-02 - 22 -5.0036838658335881e-03 -1.2125954307909393e-03 -7.8502223695393180e-03 - 23 7.8515275468921519e-03 4.7123951873635815e-03 -2.4608753014546784e-03 - 24 2.2422341594776187e-03 -9.2864513866737705e-03 5.4147040050256424e-03 - 25 -7.0931333559850684e-03 1.1418916865888746e-03 -5.9630640752421178e-03 - 26 4.8508991965074497e-03 8.1445597000848954e-03 5.4836007021647544e-04 - 27 1.4352981398486984e-03 -1.0223071626521522e-02 3.5886145449699289e-03 - 28 -7.4679157140535102e-03 3.2093693544577983e-03 -5.0528642356851916e-03 - 29 6.0326175742048118e-03 7.0137022720637250e-03 1.4642496907152625e-03 -run_vdwl: 0.6227892941470253 + 21 -5.3954622197276737e-03 -6.6778194134707869e-03 1.9783327472347408e-02 + 22 -9.6117009790571452e-03 -2.3293047686160748e-03 -1.5079687697765281e-02 + 23 1.5007163198784819e-02 9.0071241820868612e-03 -4.7036397745821258e-03 + 24 4.3974321264900612e-03 -1.7755657097015935e-02 1.0438588848091944e-02 + 25 -1.3662681910640734e-02 2.1994938072191659e-03 -1.1485960235621094e-02 + 26 9.2652497841506729e-03 1.5556163289796770e-02 1.0473713875291499e-03 + 27 2.6060086104984052e-03 -1.9594065788945982e-02 6.7970179740997902e-03 + 28 -1.4207555613759686e-02 6.1057590008344433e-03 -9.6129699886915859e-03 + 29 1.1601547003261280e-02 1.3488306788111540e-02 2.8159520145917957e-03 +run_vdwl: 0.6001547821151422 run_coul: 0 run_stress: ! |2- - 2.7079595899259656e-01 2.7106155255810421e-01 3.9199181631609364e-01 -1.0017597886837336e-01 4.4639512685950337e-02 -4.3538044335882868e-02 + 6.3971363934453229e-01 7.1478735452118569e-01 8.3932913618214899e-01 -3.0593476049319951e-01 1.0599111526282713e-01 -1.3876690638079101e-01 run_forces: ! |2 - 1 8.0241133736762959e-03 4.9859217970288555e-02 2.8099645116503875e-02 - 2 7.9858506322803297e-03 6.5851530052680168e-03 -9.3657942914726639e-03 - 3 -3.0378796721416249e-02 -2.4495674709975927e-02 -6.7374520329115941e-03 - 4 -4.2659306402640165e-03 1.3406094892709258e-04 -3.1564081120146015e-03 - 5 -2.5644106889098472e-03 -5.6291258903991056e-03 5.7537772274397249e-03 - 6 -2.7398860728585855e-02 2.2446081967441193e-02 6.0769742046490674e-03 - 7 -2.3725250988273959e-02 4.8748360958146379e-03 -1.0543946577300001e-01 - 8 -1.9795760001146530e-02 8.7619549352892182e-03 7.7257651402956734e-02 - 9 3.1107511049119794e-03 3.3343639112369677e-03 1.3749677634153570e-02 - 10 1.5635110483272714e-02 -3.4177809303542570e-02 -2.4562568959156386e-02 - 11 -6.4680122415666373e-04 -2.7045376093154955e-03 -3.9833439702283155e-03 - 12 4.5410386808201031e-02 9.5232810722562407e-03 -2.3816427499003763e-02 - 13 3.6819606745360318e-03 -1.4490090012638590e-03 -6.8397423783681964e-05 - 14 -1.4472530230181654e-03 2.8919520744570527e-04 -3.7524156545238243e-03 - 15 -5.6155855006963267e-05 3.7938646788886268e-03 1.3339639717048200e-03 - 16 2.7787095304862428e-02 -2.9020839215424241e-02 -2.3998357673493245e-02 - 17 -1.3560485109625556e-03 -1.2125014062935051e-02 7.2608941832180307e-02 + 1 7.0465079836902304e-03 1.1693432247454524e-01 5.4644474256916160e-02 + 2 1.3518317571838138e-02 1.1147235728696726e-02 -1.5854265082205436e-02 + 3 -7.2731391428322703e-02 1.1898644189490765e-02 1.3058113766489247e-02 + 4 -1.8392340227304314e-02 -3.3956245053268965e-03 -1.4066914652784902e-02 + 5 -1.0298656217464638e-02 -2.3369824963724226e-02 1.9776400245287193e-02 + 6 -2.1874938692521117e-02 -3.2715802396627511e-03 -1.1024344695673885e-02 + 7 -4.3997116900846137e-02 1.1860510162316465e-02 -1.8392794326018558e-01 + 8 -7.3161928573978630e-02 3.8228265351547726e-02 7.8845357596402876e-02 + 9 5.1691492560379665e-03 5.5407226794744989e-03 2.2847888183417032e-02 + 10 2.0803759565364816e-02 -4.5247263512099900e-02 -4.3778974579169787e-02 + 11 -3.1830163848992152e-05 -1.2973873635829976e-02 -1.5982271841207381e-02 + 12 9.7667377332717478e-02 1.6234092291300087e-02 -4.9659395150332339e-02 + 13 1.1705860115975318e-02 -4.6067574644403711e-03 -2.1745148424762430e-04 + 14 -4.5582954932898330e-03 9.1085415112308790e-04 -1.1818674195246095e-02 + 15 2.5469184204486156e-03 1.3570656604119271e-02 3.3657352650123110e-03 + 16 5.9796743214648368e-02 -6.9835514337135432e-02 -1.2086669180305980e-02 + 17 2.6791864236855412e-02 -6.3624864974394346e-02 1.6587893480783419e-01 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 - 21 -2.8538862991433229e-03 -3.4800313716197438e-03 1.0305823645864499e-02 - 22 -5.0214625596301642e-03 -1.2260879074991976e-03 -7.8500736428379052e-03 - 23 7.8753488587734871e-03 4.7061192791189414e-03 -2.4557500030265946e-03 - 24 2.2600769444580133e-03 -9.2990099176050046e-03 5.4253104994500942e-03 - 25 -7.1247130587123505e-03 1.1308496354809658e-03 -5.9913273289481242e-03 - 26 4.8646361142543372e-03 8.1681602821240384e-03 5.6601682949803040e-04 - 27 1.4504263375229804e-03 -1.0234012017965840e-02 3.5742943025157811e-03 - 28 -7.4838995855112476e-03 3.2116101208619755e-03 -5.0534250649872060e-03 - 29 6.0334732479882672e-03 7.0224018971038644e-03 1.4791307624714251e-03 + 21 -5.4004191843862025e-03 -6.6340514070246919e-03 1.9760544471176901e-02 + 22 -9.6401467812326450e-03 -2.3538295409183275e-03 -1.5070482713683111e-02 + 23 1.5040565965618848e-02 8.9878809479430194e-03 -4.6900617574937905e-03 + 24 4.4160166454442727e-03 -1.7751540189102893e-02 1.0435836550227791e-02 + 25 -1.3693691207104002e-02 2.1734921469492735e-03 -1.1515325114093842e-02 + 26 9.2776745616597288e-03 1.5578048042153618e-02 1.0794885638660513e-03 + 27 2.6305435533478892e-03 -1.9603972247004206e-02 6.7641080109081247e-03 + 28 -1.4227915027238549e-02 6.1057097193961225e-03 -9.6072511791245943e-03 + 29 1.1597371473890660e-02 1.3498262527608083e-02 2.8431431682164696e-03 ... diff --git a/unittest/utils/test_platform.cpp b/unittest/utils/test_platform.cpp index a809b61458..a0db06be4a 100644 --- a/unittest/utils/test_platform.cpp +++ b/unittest/utils/test_platform.cpp @@ -323,6 +323,15 @@ TEST(Platform, path_and_directory) ASSERT_EQ(dirs.size(), 3); platform::rmdir("path_is_directory"); ASSERT_FALSE(platform::path_is_directory("path_is_directory")); + +#if defined(_WIN32) + ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"),0); + ASSERT_TRUE(platform::path_is_directory("path_is_directory\\path_is_directory")); +#else + ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"),0); + ASSERT_TRUE(platform::path_is_directory("path_is_directory/path_is_directory")); +#endif + platform::rmdir("path_is_directory"); } TEST(Platform, get_change_directory)