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281 Commits

Author SHA1 Message Date
Maarten L. Hekkelman
42e66afd92 Merge branch 'develop' into cql 2025-11-19 13:29:35 +01:00
Maarten L. Hekkelman
b550e9b027 re-enable tests 2025-11-19 13:28:47 +01:00
Maarten L. Hekkelman
c565bb96be Do not run the spinner test 2025-10-30 09:19:50 +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
ea8dea8cbd Merge branch 'develop' into cql 2025-10-01 16:46:27 +02:00
Maarten L. Hekkelman
bc0222dc0e attempt two 2025-10-01 16:42:05 +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
e3d2cbd044 Lower required catch2 version 2025-09-24 16:42:45 +02:00
Maarten L. Hekkelman
b4596902aa Add compile features for Catch2, required on Windows 2025-09-24 14:15:19 +02:00
Maarten L. Hekkelman
cbf8b52f62 Update catch2 usage 2025-09-24 13:25:56 +02:00
Maarten L. Hekkelman
4c37d5db5f use rowhandles 2025-09-09 19:52:39 +02:00
Maarten L. Hekkelman
72c7aca074 revert to catch2 version 2, due to linker errors on Windows? 2025-09-03 13:04:13 +02:00
Maarten L. Hekkelman
11c98f553f Update Catch2 to version 3 
Updated pcre2s
 2025-09-03 11:15:31 +02:00
Maarten L. Hekkelman
0fa3d6aa94 Removing warning using MSVC 2025-09-02 12:54:07 +02:00
Maarten L. Hekkelman
cb02969604 Using std::format 2025-08-25 16:31:00 +02:00
Maarten L. Hekkelman
0b8024d19c Optimise query processing 2025-08-19 12:24:33 +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
9ea7cfcc80 Remove test 2025-06-11 09:56:26 +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
cf34a9f3ad Updated test file 2025-05-12 11:56:42 +02:00
Maarten L. Hekkelman
3b2f347428 Remove reconstruct test again 2025-05-12 11:46:16 +02:00
Maarten L. Hekkelman
bd82c3cc4f Only reconstruct when needed 2025-05-12 10:24:00 +02:00
Maarten L. Hekkelman
467e9555f4 remove duplicate test 2025-04-09 13:11:05 +02:00
Maarten L. Hekkelman
92402817d2 Merge branch 'trunk' into develop 2025-04-09 13:05:12 +02:00
Maarten L. Hekkelman
724cddb481 Merged develop manually 2025-04-09 09:20:53 +02:00
Maarten L. Hekkelman
85ac2b1f63 Fix parsing bogus PDB files (with REMARK 001) 2025-04-02 11:29:25 +02:00
Maarten L. Hekkelman
13a97353aa fix test 2025-04-02 11:18:20 +02:00
Maarten L. Hekkelman
fffa326f80 validator for multiple dictionaries 2025-03-31 12:38:28 +02:00
Maarten L. Hekkelman
da446adbb2 non compiling code 2025-03-28 16:15:58 +01:00
Maarten L. Hekkelman
617fec5c69 Close, but no cigar 2025-03-28 15:06:02 +01:00
Maarten L. Hekkelman
5e7b52b7de loading dictionaries 2025-02-17 12:57:08 +01:00
Maarten L. Hekkelman
71e525cd76 Refactored dictionary loading 2025-02-17 09:40:36 +01:00
Maarten L. Hekkelman
321e995a54 Add some comments 2025-01-29 16:07:03 +01:00
Maarten L. Hekkelman
da9f1f81d7 Fix eigen3 problems on github? 2025-01-29 15:57:16 +01:00
Maarten L. Hekkelman
c6d4477a24 Using eigen quaternions 2025-01-29 15:37:57 +01:00
Maarten L. Hekkelman
d881ca00c9 cleanup 2025-01-29 13:54:00 +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
9542e211bc avoid cmake errors in windows? 2024-10-15 08:56:34 +02:00
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
a6804b5aca test on macOS 2024-07-22 12:31:17 +02:00
Maarten L. Hekkelman
e4dcb211ee modify tests for macOS? 2024-07-22 11:41:05 +02:00
Maarten L. Hekkelman
c1a51a1dfa fix makefile 2024-04-08 10:31:08 +02:00
Maarten L. Hekkelman
588e075325 Fix query generation when using constant numeric values 
replace size_t with std::size_t to silence warnings
 2024-04-03 14:01:51 +02:00
Maarten L. Hekkelman
ac98531a2f Fix writing exports file, version bump 2024-03-12 12:55:59 +01:00
Maarten L. Hekkelman
a4680f7d38 error_code should be checked differently? 2024-03-09 13:54:53 +01:00