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0.6.7

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@wojdyr wojdyr released this 06 Sep 20:56
· 97 commits to master since this release
v0.6.7
0da57ac

This is primarily a bug-fix release. New Python bindings are not included yet.

Enhancements:

  • New subcommand gemmi set for changing coordinates, B-factors and occupancies in coordinate files (mmCIF and PDB). Unlike other tools, it replaces numbers while leaving the rest of the file intact. An alternative to CCP4 PDBSET keywords: BFACTOR, OCCUPANCY, SHIFT, NOISE. Note that gemmi convert offers overlapping capabilities. For instance, gemmi convert --apply-symop=x+0.123,y,z shifts the coordinates similarly to gemmi set --shift='9.3 0 0' (the latter takes the shift in Angstroms).

  • Improved anisotropic scaling of structure factors. More work is planned in this area.

Fixes:

  • fixed reading of mmCIF files without _atom_site.auth_seq_id
  • in Topology preparation: fixed a couple of bugs, peptide links are now assumed to be CIS for ω=0±60° (previously, ω=0±30°)
  • fixed re-assignment of ATOM/HETATM record types (gemmi convert --assign-records)
  • fixed gemmi convert --sifts-num for UniProt sequence numbers >5000

And various minor changes that are hard to describe concisely.

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