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  1. Mar 29, 2023
    • Xavier Robin's avatar
    • Xavier Robin's avatar
      fix: consistent behavior of GetHashCode/hash_code · 24d74d13
      Xavier Robin authored
      Behavior was made more consistent. Methods are now available
      on all the (Atom|Residue|Chain)(Handle|View)s, including in
      Python, and documented. A hash code is an `unsigned long`,
      and requesting it on an invalid handle raises an `InvalidHande`
      exception.
      In practice, the following was implemented:
      - Exported to Python for ChainHandles
      - Added method on ResidueViews and ChainViews (including Python export)
      - Raise InvalidHandle error on ResidueHandle (was: return 0)
      - Explicitly check validity of ChainHandle (although behavior was to
        throw an error even without explicit check)
      - Changed return value from `long` to `unsigned long` on
        Atom(View|Handle)s.
      Verified
      24d74d13
    • Xavier Robin's avatar
      fix: guard against invalid handles · 98e4ebc9
      Xavier Robin authored
      GetPrev() or GetNext() may return invalid residue handles. It is
      unclear what happens next, find() may simply (hopefully) find nothing,
      however this feels unsafe. This fix guards against this possibility
      by checking for handles validity before giving them to find().
      Verified
      98e4ebc9
  2. Mar 28, 2023
  3. Mar 24, 2023
    • Xavier Robin's avatar
      doc: fix syntax of class definition · 2555fd7a
      Xavier Robin authored
      Verified
      2555fd7a
    • Xavier Robin's avatar
      doc: attempt to clarify issues. · 12189444
      Xavier Robin authored
      Verified
      12189444
    • Xavier Robin's avatar
    • Studer Gabriel's avatar
      docu update · 743b49b0
      Studer Gabriel authored
      743b49b0
    • Studer Gabriel's avatar
      Correctly read/write CONECT in PDB files - Thanks Simon Sun · d0f67460
      Studer Gabriel authored
      Simon found issues when reading and writing CONECT statements
      in PDB io and provided code to fix it. yay
      
      Reading: OpenStructure did not read CONECT statements at all. By default,
      it still doesnt. Many PDB files out there don't provide these
      statements and we really don't want to rely on them. We rather want
      to assign connectivity based on the chemical component dictionary from
      the PDB. However, a valid use case are novel compounds that are not
      in the component dictionary. Reading connect statements can now be
      enabled in the pdb reader through the IOProfile. This may give issues
      in processing after reading. OpenStructure implements processors that
      are responsible for connectivity. Now that we build some of the
      connectivity already at the reading stage, this might cause trouble.
      To remedy most of the nightmares that can come out of that, the
      processors can now optionally skip connectivities between Hetatoms.
      
      Writing: That was a plain bug when writing CONECT statements for
      bond orders > 1.
      d0f67460
  4. Mar 23, 2023
  5. Mar 17, 2023
  6. Mar 16, 2023
  7. Mar 13, 2023
  8. Mar 10, 2023
  9. Mar 09, 2023
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