489 Commits

Author	SHA1	Message	Date
Maarten L. Hekkelman	4e012cbd48	gcc diagnostics and clipper	2024-01-29 16:11:08 +01:00
Maarten L. Hekkelman	e59750386f	- changed compound::is_known_peptide/is_know_base ... - Add audit_conform only if file is really valid - Added reconstruction code for PDBx	2024-01-24 16:14:08 +01:00
Maarten L. Hekkelman	4e19d54867	atom_site_anisotrop check	2024-01-23 14:08:25 +01:00
Maarten L. Hekkelman	30a2ebdbb4	Merge remote-tracking branch 'github/develop-cif2fasta' into develop	2024-01-23 11:42:12 +01:00
Maarten L. Hekkelman	a5d43998a3	replace tag with item or item_name	2024-01-23 11:41:13 +01:00
Maarten L. Hekkelman	2792caec70	renaming field and column to item	2024-01-23 11:23:20 +01:00
Maarten L. Hekkelman	13ab1caf95	macOS...	2024-01-22 15:33:43 +01:00
Maarten L. Hekkelman	5d4534fac4	Added rename_column ... Added item_alias Rename columns in reconstruct	2024-01-22 15:15:11 +01:00
Maarten L. Hekkelman	f450643861	Added remove column	2024-01-22 14:03:22 +01:00
Maarten L. Hekkelman	e09913a94f	- checking and optionally dropping ndb_poly_seq_scheme ... - fix in iterator_proxy	2024-01-22 11:18:00 +01:00
Maarten L. Hekkelman	b4d1c4cc04	- renamed exists to contains ... - fix compare for ints where item is empty	2024-01-17 16:31:18 +01:00
Maarten L. Hekkelman	227ff1b8be	sequence recovery and validation	2024-01-02 16:54:04 +01:00
Maarten L. Hekkelman	82086a93b0	PDBx validation and reconstruction code, take 1	2024-01-02 15:27:26 +01:00
Maarten L. Hekkelman	abd97cc1c9	Merge	2024-01-02 10:52:09 +01:00
Maarten L. Hekkelman	516983427a	Load inline compound info as restraints, not CCD info	2023-12-20 13:50:27 +01:00
Maarten L. Hekkelman	3bc2fc4151	add missing get	2023-12-20 11:50:29 +01:00
Maarten L. Hekkelman	7fd7dfd937	Work on WIN32 with or without CCP4	2023-11-29 13:11:13 +01:00
Maarten L. Hekkelman	640552abad	Remove dependency on libzeep	2023-11-22 14:48:23 +01:00
Maarten L. Hekkelman	9cba754eb6	Unused comparison result... tssk	2023-11-22 14:12:45 +01:00
Maarten L. Hekkelman	6d0ea5c6f9	Drop using CCP4 monomers library ... version bump	2023-11-21 14:48:51 +01:00
Maarten L. Hekkelman	b3dc38f2d8	update for WIN32	2023-11-02 14:12:17 +01:00
Maarten L. Hekkelman	6044d3dce3	Added cif::cell::get_volume()	2023-10-19 11:58:21 +02:00
Maarten L. Hekkelman	29446f2122	new cif::item constructors ... version bump	2023-10-19 09:51:10 +02:00
Maarten L. Hekkelman	1ceec22184	Better conversion from string to int	2023-09-26 14:40:38 +02:00
Maarten L. Hekkelman	641f06a7e7	sqrt is not constexpr on macOS	2023-09-22 09:37:15 +02:00
Maarten L. Hekkelman	1b7c387c8b	reintroduced get_terminal_width as an exported function	2023-09-14 09:52:52 +02:00
Maarten L. Hekkelman	b737dd7df4	Even more documentation	2023-09-13 14:59:57 +02:00
Maarten L. Hekkelman	137ffaf768	Merge remote-tracking branch 'github/new-docs' into develop	2023-09-13 12:15:13 +02:00
Maarten L. Hekkelman	747c6d30d2	Added better support for std::optional in conditions	2023-09-13 12:14:04 +02:00
Maarten L. Hekkelman	4585968b11	fix point_type	2023-09-13 10:23:31 +02:00
Maarten L. Hekkelman	84af564aee	More documentation ... Version bump	2023-09-13 10:22:28 +02:00
Maarten L. Hekkelman	86d957675e	documented last code	2023-09-12 10:25:18 +02:00
Maarten L. Hekkelman	bc33e608db	better docs	2023-09-12 10:04:34 +02:00
Maarten L. Hekkelman	0b5d28338e	replacing std::endl where appropriate ... more docs	2023-09-12 09:06:45 +02:00
Maarten L. Hekkelman	bdbf22e705	more docs	2023-09-11 15:12:37 +02:00
Maarten L. Hekkelman	160f6016ee	more docs	2023-09-11 14:31:13 +02:00
Maarten L. Hekkelman	0855965edf	Documenting more ... Fixed colouring output manipulators	2023-09-11 12:37:51 +02:00
Maarten L. Hekkelman	fe3cbdab78	refactoring PDB interface	2023-09-11 08:37:18 +02:00
Maarten L. Hekkelman	a8c25f910d	new colouring of output	2023-09-08 10:22:08 +02:00
Maarten L. Hekkelman	cb82ec9b01	new colouring of output, first attempt	2023-09-08 09:23:01 +02:00
Maarten L. Hekkelman	e84282cb9a	documenting symmetry and text	2023-09-06 17:01:53 +02:00
Maarten L. Hekkelman	8b2e02e1b0	documented row	2023-09-06 14:29:14 +02:00
Maarten L. Hekkelman	1addd2be89	documented point	2023-09-06 13:49:13 +02:00
Maarten L. Hekkelman	2aebfc29ac	documenting parser	2023-09-06 11:22:17 +02:00
Maarten L. Hekkelman	26a5410b38	documenting model	2023-09-06 10:59:48 +02:00
Maarten L. Hekkelman	f44e6d0948	backup of documentation	2023-09-05 16:43:24 +02:00
Maarten L. Hekkelman	d496ebf6dd	backup of documentation	2023-09-05 15:40:53 +02:00
Maarten L. Hekkelman	1719ed6979	backup of documentation	2023-09-05 15:07:32 +02:00
Maarten L. Hekkelman	821895bb1b	backup of documentation	2023-09-05 13:28:09 +02:00
Maarten L. Hekkelman	39fc56084a	documentation backup	2023-09-05 10:42:11 +02:00