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  1. Feb 01, 2024
  2. Jan 31, 2024
  3. 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
  4. Jan 25, 2024
  5. Jan 24, 2024
  6. Jan 21, 2024
  7. Jan 12, 2024
  8. Jan 10, 2024
  9. Jan 05, 2024
  10. Jan 04, 2024
  11. 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
  12. Dec 31, 2023
  13. Dec 30, 2023
  14. Dec 22, 2023
  15. Dec 21, 2023
  16. Dec 20, 2023
    • Studer Gabriel's avatar
      mmcif writer: bugfix · d632863b
      Studer Gabriel authored
      d632863b
    • Studer Gabriel's avatar
    • Studer Gabriel's avatar
      mmcif writer: refactor · cb38a10e
      Studer Gabriel authored
      Simplify splitting of randomly behaving entity into an mmCIF conform entity
      The behaviour should largely stay the same
      cb38a10e
    • Studer Gabriel's avatar
      mmcif writing: refactor · 295eb04e
      Studer Gabriel authored
      - Introduce code redundancy by removing star_base.hh again.
        It was a bad idea from the very beginning. The reader operated
        with ost::StringRef. A StringRef is purely pointer based  which is fine
        when you have external data ownership. Thats the case for reading.
        For writing you want to build up a data structure that actually holds data.
        So you want to store actual strings. Thus the introduction of StarWriter
        objects.
      - Use shared_ptr instead of raw pointers
      - Change function names to better follow the OST conventions
      295eb04e
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