23e2a4af00
use symbolic constant
2020-10-23 21:50:18 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
43f2c14c8b
print warning when reading data files with non-zero image flags for non-periodic boundaries
2020-10-09 13:24:53 -04:00
e1397b9a88
Merge branch 'master' into collected-small-changes
2020-09-18 16:11:47 -04:00
9a6dfbc0ee
add some cross referencing
2020-09-18 13:45:33 -04:00
1afb355d09
Limit int types to LAMMPS_INT and LAMMPS_INT64
...
Keep LAMMPS_TAGINT and LAMMPS_BIGINT internal to LAMMPS.
An external caller now only needs to distinguish between 32 and 64bit
integers, doubles and C strings.
2020-09-18 12:05:37 -04:00
0e81803c8b
some embedded documentation tweaks
2020-09-17 22:00:58 -04:00
d88810f13a
Add datatype introspection methods to library
...
Adds lammps_extract_atom_datatype and lammps_extract_global_datatype functions
to allow extracting type information of properties.
2020-09-17 13:43:43 -04:00
cf7d2109a3
Merge branch 'library-progguide' into symbolic-atom-constants
2020-09-15 19:50:18 -04:00
4b25eb1a34
small tweaks
2020-09-15 19:08:40 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
...
Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
3576464268
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
96a5585d65
use more const char pointers
2020-09-13 17:12:11 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
9f4a991fc5
move over doxygen comments for a few LAMMPS classes
2020-09-08 16:36:29 -04:00
45f80f4f06
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
1421817276
remove redundant includes
2020-09-02 17:54:29 -04:00
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
bf37e6aae1
Merge branch 'master' into write-bonus-data
2020-07-15 15:20:34 -04:00
b33974cd19
add code to check for duplicate atom IDs in Bodies section
2020-07-14 12:44:50 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
a43428fd1b
use auto to simplify
2020-07-07 22:19:07 -04:00
516a31796e
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
2020-06-22 23:12:11 -04:00
08cb7664a3
renumber customization comments
2020-06-19 12:31:47 -04:00
4a447f1809
move deleting all array data associated with an atom style to AtomVec base class destructor
2020-06-19 12:31:31 -04:00
e52a05f525
whitespace fixes
2020-06-12 08:26:25 -04:00
e3f8af6cec
Merge remote-tracking branch 'github/master' into feature-cnt
2020-06-12 08:25:52 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
883a6c5aa1
Addressing include conflict
2020-06-11 16:24:29 -06:00
e70f23cdcc
Switching to std::sort
2020-06-11 15:42:37 -06:00
ca424772df
Improving clarity of loops
2020-06-11 14:10:26 -06:00
006ada3a52
Sorting atom callback lists
2020-06-11 14:03:59 -06:00
cee7cd5fe9
consolidate enumerator for per-atom array data types
2020-06-07 11:44:42 -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
...
# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
9291d2a9d7
Simplify count_words, add trim_and_count_words
...
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
97e69abcda
get rid of snprintf() and local buffers in atom style creation
2020-06-04 10:45:24 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
bddd6d5e84
update
2020-05-19 23:19:49 -04:00
