a74f64a737
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
500a3426ed
"stringify" and "vectorize" per-atom data handling in Atom class
2022-04-14 11:31:20 -04:00
b16d48aa41
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
2022-04-14 11:06:10 -04:00
d6f7570d57
avoid redundant use of boolean literals
2022-04-10 20:47:31 -04:00
8d53cd1e5d
modernize parsing of Velocities section of data files
2021-12-30 19:14:09 -05:00
7f2b505df3
apply utils overloads
2021-12-30 11:14:48 -05:00
64d6a2fd1f
modernize parsing of the Atoms section
2021-12-29 20:24:27 -05:00
cc7538e7b9
fix cut-n-paste bug in AtomVec class
2021-06-22 13:14:24 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
b15a813a59
Avoid manual new / delete[] in AtomVec::Method
2021-04-15 18:46:59 -04:00
7300e5c4bd
Use C++ for AtomVec::Method
2021-04-15 18:33:21 -04:00
ece2433208
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
7a934eac37
use constexpr instead of define for better typechecking
2020-12-22 10:40:28 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
304d6876f4
a few bug fixes for support for multi and triclinic in CommTiled
2020-08-05 15:44:02 -06:00
d7efa8d523
don't do zero byte allocations
2020-07-09 09:26:25 -04:00
f59e391713
avoid leaking empty allocations
2020-07-08 20:10:40 -04:00
9a268da7de
remove unneeded typecasts and use fmt::print() instead of fprintf()
2020-07-07 20:53:42 -04:00
4c67822e6b
remove unneeded typecasts
2020-07-07 20:27:01 -04:00
955bff7c4e
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
7918919d30
enable write_data for atom styles with bonus data
2020-07-06 17:30:45 -06:00
a0157f8063
use fmtlib consistently when writing data files
2020-07-05 17:16:58 -04:00
5d1d406e01
must initialize ngrow in the constructor
2020-06-23 11:02:57 -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
198258766d
ensure that per-arrays are only freed if the last atom style instance is deleted
2020-06-22 18:59:09 -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
547137f737
remove unused code
2020-06-17 23:48:09 -04:00
d990c1e7c0
simplify through using {fmt}
2020-06-17 01:25:22 -04:00
32c1dcf44f
improve match for "id" first checks
2020-06-17 01:25:06 -04:00
db469b5cfd
plug memory leak in AtomVec classes
2020-06-17 01:24:36 -04:00
55089df679
add a few missing typecasts
2020-06-12 07:01:32 -04:00
81d937ee97
Performance optimization of Tokenizer
...
Reduces string allocations and removes std::vector from Tokenizer
Most processing now happens on-demand.
2020-06-11 00:22:04 -04:00
e5f937388a
fix bugs with reading restart files when using -DLAMMPS_BIGBIG
2020-06-07 22:14:51 -04:00
864103f93e
fix cut-n-paste bug that crashed LAMMPS on reading molecular data files with -DLAMMPS_BIGBIG
2020-06-07 21:35:06 -04:00
cee7cd5fe9
consolidate enumerator for per-atom array data types
2020-06-07 11:44:42 -04:00
c02c352ca2
use {fmt} to write out atomic data
2020-06-04 21:56:00 -04:00
2710a22574
Merge branch 'master' into tokenizer
2020-05-28 07:33:10 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
3d567c14ef
Revert changes to be more C-like for Steve
2020-05-20 18:00:01 -04:00
807130c771
Replace AtomVec::tokenize and use Tokenizer
2020-05-20 15:50:10 -04:00
dc74fac4d3
silence compiler warning
2020-05-15 20:04:49 -04:00
