From 35f305eac46b24c3b982d7ae993b7013c09ff037 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 14 Nov 2019 17:02:23 -0500 Subject: [PATCH] Update docs: angle_cross --- doc/src/Eqs/angle_cross.jpg | Bin 7977 -> 0 bytes doc/src/Eqs/angle_cross.tex | 9 ------ doc/src/angle_cross.rst | 46 +++++++++++--------------- doc/txt/angle_cross.txt | 62 ------------------------------------ 4 files changed, 19 insertions(+), 98 deletions(-) delete mode 100644 doc/src/Eqs/angle_cross.jpg delete mode 100644 doc/src/Eqs/angle_cross.tex delete mode 100644 doc/txt/angle_cross.txt diff --git a/doc/src/Eqs/angle_cross.jpg b/doc/src/Eqs/angle_cross.jpg deleted file mode 100644 index b0f3fcf83ac2621807c7ae58772bfbddd1d94824..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 7977 zcmbW5bzD^6xA)I5z|cr{2q-9_bf*F$($b;QT>}g$je;~XAdS-Lz|ai>LkbKzbV!FF zC3*S&e$TzneLa6Y_pbBW=by9pey#UjYkl@U`*!+v3Ap!CNks_&fdBw>_W-xEz%u|3 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zHpwD-TO9~@98k;He20`lRaoBG6-$CWZew+uIVA2~8uj&u<)>{z0>B0TlZoz)(^Zt-xf4~{+nN6Wzc4n8 diff --git a/doc/src/Eqs/angle_cross.tex b/doc/src/Eqs/angle_cross.tex deleted file mode 100644 index 9d1fdcb7f8..0000000000 --- a/doc/src/Eqs/angle_cross.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} -\thispagestyle{empty} -$$ - E = K_{SS} \left(r_{12}-r_{12,0}\right)\left(r_{32}-r_{32,0}\right) + K_{BS0}\left(r_{12}-r_{12,0}\right)\left(\theta-\theta_0\right) + K_{BS1}\left(r_{32}-r_{32,0}\right)\left(\theta-\theta_0\right) -$$ - -\end{document} diff --git a/doc/src/angle_cross.rst b/doc/src/angle_cross.rst index 6c79776493..7dcff0264f 100644 --- a/doc/src/angle_cross.rst +++ b/doc/src/angle_cross.rst @@ -1,13 +1,13 @@ -.. index:: angle\_style cross +.. index:: angle_style cross -angle\_style cross command +angle_style cross command ========================== Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS angle_style cross @@ -15,7 +15,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS angle_style cross angle_coeff 1 200.0 100.0 100.0 1.25 1.25 107.0 @@ -26,13 +26,14 @@ Description The *cross* angle style uses a potential that couples the bond stretches of a bend with the angle stretch of that bend: -.. image:: Eqs/angle_cross.jpg - :align: center +.. math:: -where r12,0 is the rest value of the bond length between atom 1 and 2, -r32,0 is the rest value of the bond length between atom 2 and 2, -and theta0 is the rest value of the angle. KSS is the force constant of -the bond stretch-bond stretch term and KBS0 and KBS1 are the force constants + E = K_{SS} \left(r_{12}-r_{12,0}\right)\left(r_{32}-r_{32,0}\right) + K_{BS0}\left(r_{12}-r_{12,0}\right)\left(\theta-\theta_0\right) + K_{BS1}\left(r_{32}-r_{32,0}\right)\left(\theta-\theta_0\right) + +where :math:`r_{12,0}` is the rest value of the bond length between atom 1 and 2, +:math:`r_{32,0}` is the rest value of the bond length between atom 3 and 2, +and :math:`\theta_0` is the rest value of the angle. :math:`K_{SS}` is the force constant of +the bond stretch-bond stretch term and :math:`K_{BS0}` and :math:`K_{BS1}` are the force constants of the bond stretch-angle stretch terms. The following coefficients must be defined for each angle type via the @@ -40,15 +41,15 @@ The following coefficients must be defined for each angle type via the the data file or restart files read by the :doc:`read\_data ` or :doc:`read\_restart ` commands: -* KSS (energy/distance\^2) -* KBS0 (energy/distance/rad) -* KBS1 (energy/distance/rad) -* r12,0 (distance) -* r32,0 (distance) -* theta0 (degrees) +* :math:`K_{SS}` (energy/distance\^2) +* :math:`K_{BS0}` (energy/distance/rad) +* :math:`K_{BS1}` (energy/distance/rad) +* :math:`r_{12,0}` (distance) +* :math:`r_{32,0}` (distance) +* :math:`\theta_0` (degrees) -Theta0 is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of KBS0 and KBS1 are in energy/distance/radian. +:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians +internally; hence the units of :math:`K_{BS0}` and :math:`K_{BS1}` are in energy/distance/radian. Restrictions """""""""""" @@ -64,12 +65,3 @@ Related commands :doc:`angle\_coeff ` **Default:** none - - ----------- - - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/txt/angle_cross.txt b/doc/txt/angle_cross.txt deleted file mode 100644 index d9d83ed4b6..0000000000 --- a/doc/txt/angle_cross.txt +++ /dev/null @@ -1,62 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -angle_style cross command :h3 - -[Syntax:] - -angle_style cross :pre - -[Examples:] - -angle_style cross -angle_coeff 1 200.0 100.0 100.0 1.25 1.25 107.0 :pre - -[Description:] - -The {cross} angle style uses a potential that couples the bond stretches of -a bend with the angle stretch of that bend: - -:c,image(Eqs/angle_cross.jpg) - -where r12,0 is the rest value of the bond length between atom 1 and 2, -r32,0 is the rest value of the bond length between atom 2 and 2, -and theta0 is the rest value of the angle. KSS is the force constant of -the bond stretch-bond stretch term and KBS0 and KBS1 are the force constants -of the bond stretch-angle stretch terms. - -The following coefficients must be defined for each angle type via the -"angle_coeff"_angle_coeff.html command as in the example above, or in -the data file or restart files read by the "read_data"_read_data.html -or "read_restart"_read_restart.html commands: - -KSS (energy/distance^2) -KBS0 (energy/distance/rad) -KBS1 (energy/distance/rad) -r12,0 (distance) -r32,0 (distance) -theta0 (degrees) :ul - -Theta0 is specified in degrees, but LAMMPS converts it to radians -internally; hence the units of KBS0 and KBS1 are in energy/distance/radian. - -[Restrictions:] - -This angle style can only be used if LAMMPS was built with the -USER_YAFF package. See the "Build package"_Build_package.html doc -page for more info. - -[Related commands:] - -"angle_coeff"_angle_coeff.html - -[Default:] none - -:line - -