Skip to content

0.6.3

Compare
Choose a tag to compare
@wojdyr wojdyr released this 07 Sep 13:08
· 555 commits to master since this release
  • new: normalization of amplitudes using so-called "Karle" approach, similar as in the CCP4 program ECALC
  • added X-ray scattering coefficients for ions (previously, the charge of atom was ignored)
  • pdb: reading CONECT records, and an option to also write them
  • when reading pdb, if any chain has 2+ TER records, all TER records are ignored
  • more configuration options for writing pdb files
  • added functions Mtz::expand_to_p1() and Mtz::read_file_gz()
  • cif::Block::find_value(tag) now returns also value from the corresponding loop if that loop has only one row
  • changes in gemmi-validate related to validation with DDL2
  • gemmi-sfcalc: added option --sigma-cutoff
  • gemmi sf2map --mapmask: if the unit cells in coordinate file is different than in SF file, use only the latter
  • improved transform_to_assembly(), expand_ncs() and rename_chain()
  • cif2mtz: Mtz column for pdbx_DELPHWT has now label PHDELWT (#272)
  • fixed ensure_asu(): phase-shift (for phases and H-L coefficients) was wrong
  • fixed UnitCell::find_nearest_image() for non-crystals with NCS
  • fixed DensityCalculator::requested_grid_spacing()
  • changes and enhancements in add_chemcomp_to_block(), in solvent masking, in mtz2cif,
    and in several other places
  • added python bindings to MtzToCif, cif::Ddl, PdbWriteOptions, changed how options for PDB writing are passed, more bindings for Mtz::Batch