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0.5.2
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@wojdyr wojdyr released this 26 Jan 15:29
· 1412 commits to master since this release
v0.5.2
d497495
  • various bug fixes and small improvements, many of them for the MTZ -> mmCIF conversion
  • new and documented functions: cif.Table.move_row(), ResidueInfo.fasta_code(), GroupOps.add_missing_elements(), NeighborSearch.add_chain()
  • added customizable form factors for unknown element (X) #167
  • improved reading of unusual PDB files #169
  • calculate_superposition(): added option to use backbone only
  • calculating RMSD without superposition is a separate function now: calculate_current_rmsd()
  • simplified MaskedGrid, Grid.asu() renamed to masked_asu()
  • renamed Intensities.Type to DataType
  • a few experimental functions (not documented and not sufficiently tested yet):
    • read_first_block_gz() – read only first block of CIF without reading the whole file
    • Mtz.ensure_asu() – changes Miller indices together with phase shifts and anomalous data swapping
    • interpolate_grid_of_aligned_model() – for grid interpolation based on model alignment (currently global alignment only, local alignment such as in PanDDA is not implemented yet)
    • check_data_type_under_symmetry() – for checking if mmCIF refln category contains mean, anomalous or unmerged data
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