09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
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# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
7f034b2ef7
replace replicated Dihedral/Improper problem warning with function in base class
2021-05-05 16:54:40 -04:00
a1665fddc8
next iteration of preparing for clang-format
2021-04-30 13:51:14 -04:00
980244dd0c
add protection comments
2021-04-27 22:31:01 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
8f3675344f
fix bug not ported to USER-OMP version and adapt code style
2021-02-24 20:18:02 -05:00
1f23fd4829
convert back to degrees when writing class 2 impropers
2021-01-11 15:39:12 -05:00
1ba9dd7435
Apply CENTROID_* constants
2020-11-16 11:01:31 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
a963e85846
remove dead code
2020-09-25 21:50:53 -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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
b1d4ca2b03
simplify class2 dihedral and improper
2020-06-29 01:09:43 -04:00
6b1dbe2393
the first argument to Bond::extract() should be const char * not char *.
2020-05-18 18:15:10 -04:00
1157a2a4c2
Update bond_class2.cpp
2020-04-01 15:14:21 +02:00
5bc7a24479
Update bond_class2.cpp
2020-04-01 14:49:04 +02:00
566e110e42
Update bond_class2.h
2020-04-01 14:48:13 +02:00
92b2e4256b
Bug fix for lj/class2/coul/long/gpu
2019-12-19 14:45:19 -05:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
7db3d7b5c0
setting cntatmstressflag = 1 for true pariwise styles
2019-11-12 00:02:50 +09:00
599a189545
Patch of class2 dihedral
2019-11-08 17:28:49 -05:00
59b5ef8fb0
Patch of Dihedral class2
2019-11-08 17:17:01 -05:00
4baa665a80
Patch of class2 dihedral
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Fix the NAN problem when any two bonds are nearly parallel
2019-11-08 16:26:54 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
a00d38572e
clean up includes in packages CLASS2, COLLOID, COMPRESS, and CORESHELL
2019-07-06 06:29:22 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
8fd1aaba7e
Merge pull request #1535 from evoyiatzis/class2
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Implementation of inner/middle/outer compute methods for lj/class2/coul/long
2019-06-25 06:00:06 -04:00
50e76ff7a1
restore virtual keyword and empty lines in comments
2019-06-25 05:59:29 -04:00
423eebda25
restore header
2019-06-25 05:57:48 -04:00
8b49cac86a
correct dimensionality of cut_coul property in Pair::extract()
2019-06-24 09:09:22 -04:00
3b6cc29f64
Implementation of inner/middle/outer compute methods for lj/class2/coul/long
2019-06-23 20:16:25 +02:00
ac57b41b4d
fix line endings and missing EOL at end
2019-06-14 07:13:06 -04:00
43e3c1520b
cleaning pair_lj_class2.h of windows line endings
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removing DOS/Windows style CR/LF line endings
2019-06-14 11:50:56 +02:00
c1550ba29b
implementation of inner/middle/outer for lj/class2
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Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
2019-06-13 22:23:01 +02:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
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Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
b975d59d9f
make use of copymode flag in pair style destructors consistent
2019-03-22 05:15:02 -04:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
