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  1. Feb 04, 2024
  2. Feb 03, 2024
    • Studer Gabriel's avatar
      mmcif writer: refactor providing MMCifWriterEntity · dd3c4f5a
      Studer Gabriel authored
      For predictable behaviour, providing MMCifWriterEntity objects has
      the following restrictions now:
      
      - Only allow MMCifWriterEntity of type polymer
      - All chains in ent that are of type polymer must be assigned
        to exactly one of these entity_info objects and must match the SEQRES
        (MMCifWriterEntity::mon_ids)
      - All chain names that are assigned to entity_info must be valid chains
        in ent
      dd3c4f5a
  3. Feb 01, 2024
  4. Jan 31, 2024
  5. Jan 29, 2024
    • Studer Gabriel's avatar
      mmcif writer: Derive info on chemical components from compound library · 9146eff8
      Studer Gabriel authored
      previously this was done with residue ChemClasses. This is set by the
      compound library anyways during processing when loading a structure.
      The problem: when we suddenly need info on chemical components for stuff
      that is in the SEQRES but nowhere resolved in the structure. I really
      tried hard to avoid the requirement for the compound library in mmcif
      writing but there seems no way around.
      9146eff8
  6. Jan 25, 2024
  7. Jan 24, 2024
  8. Jan 21, 2024
  9. Jan 12, 2024
  10. Jan 10, 2024
  11. Jan 05, 2024
  12. Jan 04, 2024
  13. Jan 02, 2024
    • Studer Gabriel's avatar
      mmcif writer: Heuristic for different _chem_comp.type for same compound name · be7342df
      Studer Gabriel authored
      The MMCifWriter stores globally the types of all residues in a structure.
      We do a consistency check that the same residue name always has the same
      type. However, there were special cases that we observed in the PDB. One
      example is entry 2YHX which has plenty of UNK. UNK is 'L-PEPTIDE LINKING'
      according to components dictionary. However, OST reads that info from the
      components dictionary AND checks whether there are additional unknown atoms.
      If yes, ChemClass is set to UNKNOWN which results in _chem_comp.type OTHER.
      In the case of 2YHX we now have a mix of "L-PEPTIDE-LINKING" and "OTHER".
      
      The added heuristic allows such a mix of two type, if one of the types is
      "OTHER" and then stores the one that is NOT "OTHER". In this case
      "L-PEPTIDE-LINKING"
      be7342df
    • Studer Gabriel's avatar
      mmcif writer: move stream handling to StarWriter::Write · 93fd5743
      Studer Gabriel authored
      Before, we already opened a file and the respective stream at
      Writer initialization. This is weird when Write never gets called and
      and empty file remains on disk. Furthermore, Write just wrote to a stream.
      That stream was never flushed, so in principle you potentially called
      Write but even after completion, the file is not necessarily written
      to disk. Now, the file gets opened in Write, everything is written
      to the respective stream and once done, the destructor of the stream
      ensures that everything concludes.
      93fd5743
    • Studer Gabriel's avatar
      mmcif writer: remove the requirement of IOProfile · bca9cd36
      Studer Gabriel authored
      IOProfile was never used in any of the functionalities in MMCifWriter
      bca9cd36
  14. Dec 31, 2023
  15. Dec 30, 2023
  16. Dec 22, 2023
  17. Dec 21, 2023
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