f6fe554b47
basic support for auxiliary label maps
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can be created with labelmap via mapID keyword
referenced like mymapID::C
where C is an atom type, for example
2021-01-29 22:38:33 -05:00
8e255f619b
compiler issues
2021-01-29 19:12:26 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
739dc46fab
type labels: restart support
2021-01-19 21:52:22 -05:00
d7fb74f0be
multi-data-file support for bond, angles, diheddral, impropers
2021-01-11 16:00:37 -05:00
03b697a6e0
labels: introduce framework for multiple data files
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subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
2021-01-08 23:22:19 -05:00
73968fb4d8
prepare for multiple data files
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not yet tested
2021-01-07 20:15:25 -05:00
bc32dfb480
refactor into label_map class
2020-12-16 23:07:58 -05:00
40953643ec
clean up atom.cpp type labels
2020-12-16 19:13:11 -05:00
767584df36
add find_type function
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find integer type from type label
2020-12-16 17:39:07 -05:00
305607d019
type labels: make space for labels
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put labels in atom.cpp for easy access
2020-12-16 11:27:05 -05:00
a96cb43957
Merge branch 'master' into reset-invalid-image-flags
2020-11-11 16:15:11 -05:00
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
64b046e022
implement that non-zero image flags will be reset to 0 for non-periodic directions when reading a data file
2020-10-11 20:20:00 -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
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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
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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
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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
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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
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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
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()
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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
