Releases
v0.6.3
wojdyr
released this
07 Sep 13:08
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
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