- refinement and map calculation related changes
- "No Refmac" refinement in general
- vdw exclusion condition revisited
- mixed derivatives between occupancy and ADPs
- use obs data resolution
- set up nonbonded between angle-related atoms when angle is not defined
- angle restraints: special case for ideal angle of 180 degrees
- made restraint related keywords common
- write stats to mmcif
- print hydrogen related options
- metals.json
- cap sigma at 0.02, and factor of 1.5 was needed for mad
- refmacat
- now entity_poly is written
- "No Refmac" refinement in general
- new command: util conf
- to compare torsion angles between chains or files
- util seq
- scoring method optimised (hopefully)
- fsc
- fix bug when using --model and --map together
- fofc
- hide --omit_proton/--omit_h_electron options, which are experimental and not ready to use
- pdb/mmcif writing
- mmcif: _atom_site.auth_comp_id was requested
- pdb: shorten long ccd codes
- switched to nanobind
- requires gemmi 0.7.0
Full Changelog: v0.4.88...v0.4.99