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cql
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556 Commits

Author SHA1 Message Date
Maarten L. Hekkelman
00b0473438 backup 2025-12-03 16:22:44 +01:00
Maarten L. Hekkelman
915a147449 backup 2025-11-26 16:35:30 +01:00
Maarten L. Hekkelman
edf24ca9ff work 2025-11-26 13:46:55 +01:00
Maarten L. Hekkelman
4a7f48eed8 some initial work 2025-11-19 16:36:44 +01:00
Maarten L. Hekkelman
42e66afd92 Merge branch 'develop' into cql 2025-11-19 13:29:35 +01:00
Maarten L. Hekkelman
f94e9aece9 create_non_poly, another 2025-11-05 11:03:56 +01:00
Maarten L. Hekkelman
4e128885d6 Added missing include 2025-10-29 18:21:47 +01:00
Maarten L. Hekkelman
b37054228d Added smalles sphere function 2025-10-29 17:09:13 +01:00
Maarten L. Hekkelman
815b33fee0 Matrix determinant for 4x4 2025-10-28 15:55:05 +01:00
Maarten L. Hekkelman
89de73eb6f Added exists to compound_factory 2025-10-21 13:06:09 +02:00
Maarten L. Hekkelman
75f2ec3792 Remove warning 2025-10-13 14:22:57 +02:00
Maarten L. Hekkelman
ea8dea8cbd Merge branch 'develop' into cql 2025-10-01 16:46:27 +02:00
Maarten L. Hekkelman
10a6b5649b Using fast float instead of home baked version 2025-10-01 16:14:07 +02:00
Maarten L. Hekkelman
ff2a233156 stap 1, een test 2025-10-01 15:48:16 +02:00
Maarten L. Hekkelman
5f21a094c0 added flush to progress bar 2025-09-24 10:14:03 +02:00
Maarten L. Hekkelman
bd1fb5c5cd Added model::create_link 2025-09-16 13:29:51 +02:00
Maarten L. Hekkelman
0fa3d6aa94 Removing warning using MSVC 2025-09-02 12:54:07 +02:00
Maarten L. Hekkelman
fa8285fc0f use std::format anyway, even if __cpp_lib_format is not defined. 2025-09-02 10:23:00 +02:00
Maarten L. Hekkelman
2e7f6b8337 cross platform check for lib format 2025-09-02 10:03:36 +02:00
Maarten L. Hekkelman
0e84ea454d fmt fix 2025-09-01 10:53:29 +02:00
Maarten L. Hekkelman
2aa439d51f test for fmt 2025-08-28 08:48:20 +02:00
Maarten L. Hekkelman
e56b568c42 use cif::format... sigh 2025-08-27 15:46:41 +02:00
Maarten L. Hekkelman
cb02969604 Using std::format 2025-08-25 16:31:00 +02:00
Maarten L. Hekkelman
727a39cc54 Finishing up replacing boost with pcre 2025-08-20 13:28:24 +02:00
Maarten L. Hekkelman
647c58f8ec allow code to be built with older compilers... 2025-08-19 12:44:41 +02:00
Maarten L. Hekkelman
0b8024d19c Optimise query processing 2025-08-19 12:24:33 +02:00
Maarten L. Hekkelman
fa869bdc7d lightweight fixup 2025-08-13 09:01:50 +02:00
Maarten L. Hekkelman
82eae05868 changed b-factor options for structure loading 2025-06-11 14:17:50 +02:00
Maarten L. Hekkelman
e8fb53c49b Alternate implementation of structure_open_options 2025-06-11 13:35:58 +02:00
Maarten L. Hekkelman
604c97afe1 Merge branch 'develop' into clebreto-feature/enrich_structure_options 2025-06-11 11:43:01 +02:00
Maarten L. Hekkelman
6717059934 Revert renaming compound_id to mon_id in residue 2025-06-11 09:41:49 +02:00
Maarten L. Hekkelman
81cd305c80 rename mm::polymer fields and methods to better match mmcif_pdbx naming. 
fix building mm::structure using pdb_seq_num instead of auth_seq_num
 2025-06-11 09:30:54 +02:00
Maarten L. Hekkelman
ce6a75a920 right... 2025-06-10 09:11:26 +02:00
Maarten L. Hekkelman
874a5cb2f2 missing code added 2025-06-02 15:09:49 +02:00
Maarten L. Hekkelman
bcf33df701 Added strip, removed dangerous datablock::is_valid (non-const version) 2025-06-02 08:52:58 +02:00
Maarten L. Hekkelman
af319866c7 added get_atom_by_atom_id 2025-05-06 14:11:05 +02:00
Maarten L. Hekkelman
724cddb481 Merged develop manually 2025-04-09 09:20:53 +02:00
Maarten L. Hekkelman
41c0521480 Merge branch 'feature/enrich_structure_options' of github.com:clebreto/libcifpp into clebreto-feature/enrich_structure_options 2025-04-02 13:58:01 +02:00
LE BRETON Come
7d33d56c0e Update docs 2025-03-07 15:59:19 +01:00
LE BRETON Come
f86f34e5e1 WIP Enrich StructureOpenOptions 2025-03-07 15:54:30 +01:00
Maarten L. Hekkelman
dcd812a996 Optimise text comparison routines 2025-01-29 11:39:08 +01:00
Maarten L. Hekkelman
05865c3d9b Fixes for dictionary loading 2025-01-28 15:51:40 +01:00
Maarten L. Hekkelman
f401d3fd0c Add way to load dictionary extensions along with main dictionary 2025-01-15 14:25:29 +01:00
Maarten L. Hekkelman
fcf7864a4b Remove dead code 2024-12-24 12:55:44 +01:00
Maarten L. Hekkelman
5959647826 three way comparison for point 2024-11-04 09:25:51 +01:00
Maarten L. Hekkelman
a96b1e07f4 Merge remote-tracking branch 'origin/develop' into trunk 2024-09-10 11:34:00 +02:00
Maarten L. Hekkelman
f48c31bcb5 Proposed fix for comparing floating points (needed on macOS) (#62) 
* Proposed fix for comparing floating points (needed on macOS)

* Work around weird behaviour in testing floats using catch2

* Better from_chars implementation
 2024-09-10 11:31:59 +02:00
Maarten L. Hekkelman
4e95f7b83e restored find atomic 2024-07-16 12:08:43 +02:00
Maarten L. Hekkelman
f85b6d94b8 Attempt to get code compiling on msvc/macos 2024-06-12 10:25:23 +02:00
Maarten L. Hekkelman
6c32a9f198 Add operator != for optional type 2024-06-12 09:56:04 +02:00