Maarten L. Hekkelman
1a7fffd561
Merge branch 'develop' of github.com:PDB-REDO/libcifpp into develop
2026-03-23 13:56:00 +01:00
Maarten L. Hekkelman
95ea353c4e
Better constructors allowing easier emplacement of new items in e.g. a category
...
Fix reconstruction of pdbx_poly_seq_scheme
2026-03-23 13:55:17 +01:00
Maarten L. Hekkelman
eabcf437cd
Add some more tests for I/O
2026-03-17 13:17:02 +01:00
Maarten L. Hekkelman
5860c83306
swap item_handle
2026-03-17 11:52:50 +01:00
Maarten L. Hekkelman
3721922174
Remove last warnings
2026-02-25 15:11:17 +01:00
Maarten L. Hekkelman
8bf4399181
change path of main include file
2026-02-18 15:10:12 +01:00
Maarten L. Hekkelman
7a49d064a1
Added forward declaration of file
2026-02-14 10:56:09 +01:00
Maarten L. Hekkelman
2a0e52dff6
IWYU
2026-02-13 20:05:36 +01:00
Maarten L. Hekkelman
2f11d6d642
All tests pass
2026-02-13 16:26:38 +01:00
Maarten L. Hekkelman
a46a31ac52
first merge
2026-02-13 13:53:45 +01:00
Maarten L. Hekkelman
1e5050b221
clean up bugprone and cert warnings
2026-01-05 16:00:59 +01:00
Maarten L. Hekkelman
b34eb21d96
Modernizing code
2026-01-05 15:21:36 +01:00
Maarten L. Hekkelman
1d430e8c47
Merge branch 'with-sqlite' into develop
2026-01-05 08:31:32 +01:00
Maarten L. Hekkelman
56aab89176
Refactored validator_factory interface
2026-01-05 08:30:30 +01:00
Maarten L. Hekkelman
b9bcf07f84
Implement backslashed wrapping of long strings according to the cif 1.1 specification.
2025-12-31 16:08:17 +01:00
Maarten L. Hekkelman
e3e7648c5c
change test
2025-12-30 15:36:07 +01:00
Maarten L. Hekkelman
83ee1984d8
null remains a problem, conceptually...
...
Added drop_empty_items
2025-12-30 15:28:51 +01:00
Maarten L. Hekkelman
b550e9b027
re-enable tests
2025-11-19 13:28:47 +01:00
Maarten L. Hekkelman
10a6b5649b
Using fast float instead of home baked version
2025-10-01 16:14:07 +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
0fa3d6aa94
Removing warning using MSVC
2025-09-02 12:54:07 +02:00
Maarten L. Hekkelman
0b8024d19c
Optimise query processing
2025-08-19 12:24:33 +02:00
Maarten L. Hekkelman
724cddb481
Merged develop manually
2025-04-09 09:20:53 +02:00
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
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
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
a4680f7d38
error_code should be checked differently?
2024-03-09 13:54:53 +01:00
Maarten L. Hekkelman
93375a5087
Develop ( #54 )
...
* - renamed exists to contains
- fix compare for ints where item is empty
* - checking and optionally dropping ndb_poly_seq_scheme
- fix in iterator_proxy
* formatting data in reconstruction
* Version bump
* Attempt to get code compiling on macOS
* attempt 2 to build on macOS
* Added remove column
* Added rename_column
Added item_alias
Rename columns in reconstruct
* macOS...
* Fixed serious bug in emplace of both datablock and file.
* renaming field and column to item
* replace tag with item or item_name
* Fix validate pdbx
* version bump
* atom_site_anisotrop check
* - changed compound::is_known_peptide/is_know_base
- Add audit_conform only if file is really valid
- Added reconstruction code for PDBx
* pdb2cif work
* gcc diagnostics and clipper
* Fixing pdb2cif, and sequence checking
* work around bug in old gcc
* fix reconstruct sequence
* formatting
* some small optimisations
* Fix url in compound message
* Fix operator= for item_handle
* Fix operator= for item_handle
* new update_value in category
* test builds faster now
* Use Catch2 version 3 if installed
* catch22
2024-02-17 16:03:14 +01:00
Maarten L. Hekkelman
e1a1c11a01
Add formula_weight to entity in pdb2cif
2023-12-13 16:27:41 +01:00
Maarten L. Hekkelman
7fd7dfd937
Work on WIN32 with or without CCP4
2023-11-29 13:11:13 +01:00
Maarten L. Hekkelman
a7f4531767
switched last test to Catch2
2023-11-28 11:14:00 +01:00
Maarten L. Hekkelman
6d0ea5c6f9
Drop using CCP4 monomers library
...
version bump
2023-11-21 14:48:51 +01:00
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
84af564aee
More documentation
...
Version bump
2023-09-13 10:22:28 +02:00
Maarten L. Hekkelman
8d7d9d3a31
Fix for PDB files that do not terminate their last line with a new line character
2023-08-03 10:19:12 +02:00
Maarten L. Hekkelman
5c366ad9b1
- remove three_letter_code for CCP4 dictionaries
...
- fix test for equality of compound ID's, they are case insensitive you know
2023-06-13 11:42:39 +02:00
Maarten L. Hekkelman
8a1184a24c
Fix cif_id_for_number
2023-06-07 19:11:20 +02:00
Maarten L. Hekkelman
32f4749d84
faster cif parser
2023-06-07 11:19:35 +02:00
Maarten L. Hekkelman
92bf25476e
Speed improvements
2023-06-06 14:12:21 +02:00
Maarten L. Hekkelman
4acca8a3e3
Merge branch 'trunk' into develop
2023-04-07 09:31:11 +02:00
Maarten L. Hekkelman
16a185c6c0
More include changes
2023-04-07 09:16:38 +02:00
Maarten L. Hekkelman
5eb128251e
Added category::find1<std::optional>
2023-03-27 10:36:47 +02:00
Maarten L. Hekkelman
343465cef0
Added test for create_non_poly with initializers
2023-03-08 16:00:40 +01:00
Maarten L. Hekkelman
4613084e1b
find_first, find_min, find_max, count added
...
PDB writing changed for auth_seq_num
version bump
2023-02-01 13:46:08 +01:00
Maarten L. Hekkelman
627d3b9df2
export by default, fixes for MSVC
2023-01-25 11:23:08 +01:00
Maarten L. Hekkelman
7c5f1ba85e
Merge branch 'trunk' into develop
2022-12-14 10:49:56 +01:00
Maarten L. Hekkelman
e7c34cc15c
Merge changes
2022-12-14 10:47:20 +01:00
Maarten L. Hekkelman
652b6021d3
improved parser. is_non_quoted string
2022-12-07 16:58:54 +01:00
