835 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	6eda9aaf36	better center_and_radius for residue	2025-11-18 16:44:53 +01:00
Maarten L. Hekkelman	251fb55d6a	fixing smallest sphere	2025-11-05 13:18:58 +01:00
Maarten L. Hekkelman	f94e9aece9	create_non_poly, another	2025-11-05 11:03:56 +01:00
Maarten L. Hekkelman	e51f31dc4c	Remove libfmt, fix instantiating templates for fast_float usage	2025-10-30 09:08:44 +01:00
Maarten L. Hekkelman	b37054228d	Added smalles sphere function	2025-10-29 17:09:13 +01:00
Maarten L. Hekkelman	89de73eb6f	Added exists to compound_factory	2025-10-21 13:06:09 +02:00
Maarten L. Hekkelman	b97b2638b8	More supported float types	2025-10-01 17:08:33 +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	32ac884127	Do not stop on empty audit_conform fields	2025-09-29 10:34:29 +02:00
Maarten L. Hekkelman	bec69f7d07	Fix reconstruction when entity ID's are missing	2025-09-29 09:59:04 +02:00
Maarten L. Hekkelman	4e0fa1c916	No complete jthread on macOS/CLang	2025-09-24 13:00:50 +02:00
Maarten L. Hekkelman	95b007d38f	Merge branch 'trunk' into develop	2025-09-24 11:38:01 +02:00
Maarten L. Hekkelman	b66f7a30ce	Progress bar using WriteConsole on Windows	2025-09-24 11:36:37 +02:00
Maarten L. Hekkelman	ec7287c503	remove warning	2025-09-24 11:32:12 +02:00
Maarten L. Hekkelman	a41c591f0c	Restore order of imports, avoid reordering by clang-format	2025-09-24 10:51:53 +02:00
Maarten L. Hekkelman	3a6527cdd5	yet another update on progress bar	2025-09-24 10:23:58 +02:00
Maarten L. Hekkelman	5f21a094c0	added flush to progress bar	2025-09-24 10:14:03 +02:00
Maarten L. Hekkelman	2203a1855d	improved progress bar	2025-09-24 09:49:28 +02:00
Maarten L. Hekkelman	7edd2ecc18	new progress bar	2025-09-23 15:53:55 +02:00
Maarten L. Hekkelman	1d2953c850	Fix reconstruction, version bump	2025-09-22 13:51:18 +02:00
Maarten L. Hekkelman	dbf59ce622	reconstruct better when entity ID's are missing	2025-09-22 12:59:16 +02:00
Maarten L. Hekkelman	1596db8499	Merge branch 'develop' of github.com:pdb-redo/libcifpp into develop	2025-09-16 13:29:57 +02:00
Maarten L. Hekkelman	bd1fb5c5cd	Added model::create_link	2025-09-16 13:29:51 +02:00
Maarten L. Hekkelman	da500025c3	swap atoms should swap type_symbol as well	2025-09-10 17:16:22 +02:00
Maarten L. Hekkelman	60eeea9a93	more resilient loading of dictionary data	2025-09-10 15:06:06 +02:00
Maarten L. Hekkelman	1220f01f1e	change location of mmcif_ma.dic	2025-09-10 14:22:52 +02:00
Maarten L. Hekkelman	ad0a34fe98	Update changelog	2025-09-10 12:49:43 +02:00
Maarten L. Hekkelman	a7425ff1a0	Optimise validation code	2025-09-10 12:40:01 +02:00
Maarten L. Hekkelman	1ce25f86ae	better check anisotrop atoms	2025-09-10 12:19:56 +02:00
Maarten L. Hekkelman	cd93f72b96	Merge branch 'develop' into better-create-entity-ids	2025-09-10 09:28:50 +02:00
Maarten L. Hekkelman	23500bd303	Fix reconstruction of really bare files	2025-09-10 09:25:49 +02:00
Maarten L. Hekkelman	14b4753b4f	test for null	2025-09-09 19:55:13 +02:00
Maarten L. Hekkelman	4c37d5db5f	use rowhandles	2025-09-09 19:52:39 +02:00
Maarten L. Hekkelman	fc2c4b4172	fix map::at in reconstruct sequences	2025-09-09 10:51:31 +02:00
Maarten L. Hekkelman	28aa9b1036	Using pcre2s	2025-09-03 11:07:02 +02:00
Maarten L. Hekkelman	eecc801203	last remaining warning	2025-09-02 12:57:08 +02:00
Maarten L. Hekkelman	0fa3d6aa94	Removing warning using MSVC	2025-09-02 12:54:07 +02:00
Maarten L. Hekkelman	f3bf211d45	pdb formatting	2025-09-01 09:34:07 +02:00
Maarten L. Hekkelman	f5ef44836c	pdb formatting	2025-09-01 09:31:22 +02:00
Maarten L. Hekkelman	070124b6e1	fix cif2pdb	2025-08-29 14:00:27 +02:00
Maarten L. Hekkelman	c8a46fcdd9	Stop when element is missing in reading PDB input	2025-08-29 13:17:17 +02:00
Maarten L. Hekkelman	5306b59fd8	Do not write zero seq ID's in PDB files	2025-08-29 10:08:56 +02:00
Maarten L. Hekkelman	90c5df832a	Check only first datablock	2025-08-29 09:49:27 +02:00
Maarten L. Hekkelman	e56b568c42	use cif::format... sigh	2025-08-27 15:46:41 +02:00
Maarten L. Hekkelman	63c49b2e04	Fix writing pdb files	2025-08-27 15:20:20 +02:00