c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -04:00
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -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
feebdf9149
print complete read_data and special output to both screen and logfile
2020-07-22 07:23:33 -04:00
7918919d30
enable write_data for atom styles with bonus data
2020-07-06 17:30:45 -06:00
eafcc06670
secs -> seconds
2020-06-30 13:56:35 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
4f804f58e3
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
73c6171ad6
get rid of BIGINT_FORMAT and use utils::logmesg()
2020-06-05 08:19:45 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
9291d2a9d7
Simplify count_words, add trim_and_count_words
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The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.
Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
2020-06-04 11:13:37 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
ac143dbdb7
capitalize comment
2020-01-21 17:57:12 -07:00
11f687c1fb
make comment string consistent
2020-01-21 17:56:00 -07:00
646dc83394
remove trailing whitespace
2020-01-21 15:46:28 -05:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
4f6cb13592
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
1de00aaab0
improve parsing of data file header
...
the header lines are now checked using regular expressions
instead of strstr() which allows for stricter checking, but
also is more forgiving in terms of extra or different whitespace
return value of sscanf() calls is checked and on failure LAMMPS errors out
2019-07-19 11:16:41 -04:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
55116db8fb
avoid segfault and print more meaningful error message with empty lines in coeff sections
2019-05-20 14:15:04 -04:00
3f9d59294e
replace STL map with atom->map in special, better code comments
2019-03-26 11:01:37 -04:00
9912c44413
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
d890848412
add a check for consistent bonus data
2019-02-17 15:03:59 -05:00
d2093fe8c2
fixing a version conflict for an if statement
2019-02-11 18:39:07 -07:00
39b6e0b7c8
allowing shrink wrap with comm tiled
2019-02-11 16:55:31 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
a942d8b3ba
use memset() for clearing of arrays
2018-11-14 05:30:23 -05:00
7a22b8aa62
check only in currently added data file atoms for dihedral overflow
2018-11-14 05:29:26 -05:00
4d52cb9245
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
...
suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
218e121b41
Merge branch 'master' into bounds-error-with-code-line
2016-10-28 11:11:28 -04:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
547dd3edc8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15259 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-02 21:03:48 +00:00
88812c44fb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:31:09 +00:00
94bdf1237b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15236 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 14:21:54 +00:00
08271a0200
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-22 17:54:49 +00:00
8e36364f5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-07 21:04:44 +00:00
ce471ffcdb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-29 16:31:49 +00:00
