9 Commits

Author SHA1 Message Date
Maarten L. Hekkelman
9268aa3cfc Remove debug statement 2026-03-31 08:41:04 +02:00
Maarten L. Hekkelman
6df8b435ec Fix reconstruction of pdbx_poly_seq_scheme, again... 2026-03-25 16:16:24 +01:00
Maarten L. Hekkelman
8bf4399181 change path of main include file 2026-02-18 15:10:12 +01:00
Maarten L. Hekkelman
a46a31ac52 first merge 2026-02-13 13:53:45 +01:00
Maarten L. Hekkelman
721857629e Reconstruction optimised 2026-02-04 11:58:49 +01:00
Maarten L. Hekkelman
1e5050b221 clean up bugprone and cert warnings 2026-01-05 16:00:59 +01:00
Maarten L. Hekkelman
4c37d5db5f use rowhandles 2025-09-09 19:52:39 +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