a3e204a99d
Simplified reset_extra_dof
2021-03-17 16:23:04 +10:00
97f90f1146
Cleaned up math for clarity
2021-03-17 15:56:48 +10:00
471cfa8ac3
Fixed inconsistent default extra_dof value
2021-03-17 14:31:17 +10:00
b1b7f7a248
Fixed treatment of DoF when streaming velocity not subtracted in some dimensions
2021-03-17 13:59:16 +10:00
5e4dd5321c
Using local dof and tfactor for compute_array to prevent overwrite
2021-03-17 13:38:51 +10:00
c643389ec4
Treat extra_dof as system-wide in compute_array for consistency, and include fix_dof
2021-03-17 11:38:07 +10:00
ab07427339
Corrected default extra_dof
2021-03-17 09:52:05 +10:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
557a1274e4
even more include file cleanup
2019-06-28 07:09:57 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
d2810f9f83
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
2993aec312
sync with Git
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-29 22:52:03 +00:00
639ea6c396
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-10 14:59:04 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
4ae6abbea5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13402 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-11 23:17:54 +00:00
d497d65930
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13353 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-01 14:41:30 +00:00
536ae8000d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13349 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-31 22:02:12 +00:00
269bff4b14
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13344 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-31 18:47:58 +00:00
bd37304ade
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13332 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-30 23:17:06 +00:00
b7ece0fb51
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12693 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-17 18:11:29 +00:00
4ea728dc80
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12348 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-25 16:01:17 +00:00
53db68362e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11935 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-07 14:30:27 +00:00
5e1d34a23d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 15:56:49 +00:00
8bcd618af1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10319 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-24 14:15:39 +00:00
5c635d47eb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-12 23:09:54 +00:00
52a2ba456a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9437 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-10 00:09:16 +00:00
a64357160f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9108 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-11-26 18:29:31 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
fbb475b9cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-25 21:13:51 +00:00
9600268de9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4320 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-18 19:49:12 +00:00
69d350af34
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-12-03 17:45:22 +00:00
746690d402
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2958 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-07-02 18:01:55 +00:00
180f47525d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2795 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-04-30 20:59:46 +00:00
a4d85b50ac
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2783 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-04-29 17:22:30 +00:00
d4991f42ec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2782 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-04-29 17:19:57 +00:00
16ef076c31
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2780 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-04-29 16:54:06 +00:00
