348afb6867
correct cutsq check in proper place
2020-11-14 17:27:49 -05:00
c013e6db10
revert cutoff check
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add temporary fix for hybrid pair_style
2020-11-13 00:50:01 -05:00
f6975bf4eb
also add molecule_keyword to close_partner, for consistency
2020-11-09 14:10:41 -05:00
91d9cf97f3
bond/react:add molecule keyword
2020-11-09 13:47:29 -05:00
4d493fd082
relax cutoff checks
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also fixes some issues when using hybrid pair styles
2020-11-09 00:05:20 -05:00
badbb411eb
ringed structures bugfix
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previously, atoms at 'end' of symmetric ring could behave like edge atoms
2020-11-08 22:59:45 -05:00
124feffafa
bond/react: add helpful hint for recurring mistake
2020-11-04 21:35:25 -05:00
cb4549e0f2
bond/react:bugfix for delete atoms feature
2020-11-04 20:31:38 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
946a49662f
bond/react: rmsd constraint bugfix
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previously, eligible reactions could have been temporarily prevented, at the edge of the box, in serial
2020-10-02 18:43:35 -04:00
61b83901f5
bond/react: correct new custom_charges logic
2020-09-16 21:28:48 -04:00
55bc1baf97
bond/react: correct recent enum update
2020-09-16 20:33:45 -04:00
6faf436850
bond/react: update all charges by default, even with edge atoms
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custom charges has new keyword, now done with molecule fragments (not backwards compatible)
2020-09-16 17:02:49 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
91a87b745f
final second round IWYU cleanup
2020-09-04 08:01:11 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
dd03c7232a
Merge remote-tracking branch 'github/master' into move-convenience-functions
2020-08-31 11:41:18 -04:00
cd0cdf0b74
silence compiler warning
2020-08-30 14:28:29 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
ef50a67169
bond/react: make rmsd constraint lowercase
2020-08-28 11:06:27 -04:00
ab90493e5b
bond/react: RMSD, remove debugging statements
2020-08-27 14:45:42 -04:00
794e74e064
return of the lost enum
2020-08-27 12:22:48 -04:00
bc49e854ba
bond/react RMSD constraint: manual rebase
2020-08-27 11:53:19 -04:00
6a68715d7b
bond/react:RMSD constraint
2020-06-26 23:33:40 -06:00
db13dff499
minor efficiency correction
2020-05-27 23:32:55 -06:00
18320ded89
image correction for fragment location
2020-05-24 14:47:50 -06:00
faec8ac2be
correctly update dihedral constraint
2020-05-23 23:22:56 -06:00
4250def29a
dihedral constraint: fragment support
2020-05-23 22:58:37 -06:00
74d58778b4
angle constraint: fragment support
2020-05-23 22:29:14 -06:00
a64a9c1253
distance constraint: fragment support
2020-05-23 22:13:20 -06:00
d946c61789
re-indent code to better match LAMMPS conventions
2020-04-26 23:25:52 -04:00
6baca04447
round up 'nevery' variable eval
2020-04-26 12:45:42 -06:00
a614242595
allow variable-input for Nevery, Rmin, Rmax keywords
2020-04-25 21:45:43 -06:00
0288bb4b6b
small modification to fix bond/react to allow equal style variables as probability o
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On branch master
Your branch is up to date with 'origin/master'.
Changes to be committed:
modified: doc/src/fix_bond_react.rst
new file: examples/USER/reaction/nylon,6-6_melt/in.large_nylon_melt_variable_probability
modified: src/USER-REACTION/fix_bond_react.cpp
modified: src/USER-REACTION/fix_bond_react.h
2020-04-22 13:27:10 +02:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
244828d193
add map IDs check to dihedral constraint
2020-02-02 18:05:27 -07:00
a35dc180bd
bond/react: dihedral reaction constraint
2020-01-30 00:28:59 -07:00
d897949ff8
bond/react: check for valid IDs in map file
2020-01-21 23:21:41 -07:00
c3922c7e35
rename package USER-REACTION
2020-01-09 20:07:41 -07:00
