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0.4.128

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@keitaroyam keitaroyam released this 02 Jan 12:43
· 63 commits to main since this release
v0.4.128
e4c6056
  • No Refmac refinement in general
    • now writes SEQRES/_entity_poly_seq to output models, resolving chain ordering issue in Coot
    • fixed handling of duplicated bond definitions within external restraints
    • if hydrogen generation fails, the program now continues by removing the problematic atoms rather than terminating
    • now fails when unsupported Refmac keywords are used
    • implemented the exte hydr keyword; hydrogen atoms are now ignored by default within external restraints
    • automatically replaces unknown chemical types with default types
  • crystallographic refinement
    • added support f_prime for X-ray scattering factors
    • added calculation of DELFAN map coeffs and stats from +/- separate data
    • experimental option: non-binary solvent mask
    • experimental option: maximum likelihood refinement of twin fractions
  • requires gemmi 0.7.4
  • included in CCP4 9.0.015

Full Changelog: v0.4.126...v0.4.128

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