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0.5.1
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@wojdyr wojdyr released this 10 Dec 11:49
· 1550 commits to master since this release
v0.5.1
009757b
  • various bug fixes
  • support for huge MTZ files (>2GB) using the format extension added in CCP4 8.0 – implemented by Claus
  • better handling of NaNs in maps
  • option to detect the format of a coordinate file (format=CoorFormat.Detect)
  • major changes in class Topo (which is undocumented yet)
  • store _atom_site.label_entity_id from mmCIF as Residue::entity_id
  • two more tabulated space group settings: C 4 2 2 and C 4 2 21
  • new functions Mtz.copy_column() and Mtz.replace_column(), SmallStructure.make_cif_block()
  • and a number of minor additions including: Grid.clone(), Grid.change_values(), Model.remove_*(), transform_pos_and_adp(), MonLib.mon_lib_list, SmallStructure.wavelength, UnitCell.approx(), SMat33.multiply(), Structure.input_format
  • new options in the command-line program: gemmi mtz --histogram, gemmi cif2mtz --add
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