- Feb 01, 2024
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Bienchen authored
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Studer Gabriel authored
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- Jan 31, 2024
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Studer Gabriel authored
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Bienchen authored
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- Jan 29, 2024
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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.
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- Jan 25, 2024
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Bienchen authored
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Studer Gabriel authored
When defining custom mmCIF entities, we should check for valid input using the latest mmCIF dictionary
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Bienchen authored
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- Jan 24, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 21, 2024
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Studer Gabriel authored
If all residues in a chain are saccharides in some form, the respective _entity.type should be "branched"
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- Jan 12, 2024
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Studer Gabriel authored
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- Jan 10, 2024
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Studer Gabriel authored
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Studer Gabriel authored
Right now there is only a static constructor for polymer entities
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- Jan 05, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 04, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 02, 2024
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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"
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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.
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Studer Gabriel authored
IOProfile was never used in any of the functionalities in MMCifWriter
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- Dec 31, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
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- Dec 30, 2023
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Studer Gabriel authored
Only relevant for resnum based alignments, i.e. enabled mmcif_conform flag
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Studer Gabriel authored
Only relevant for resnum based alignments, i.e. enabled mmcif_conform flag
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- Dec 22, 2023
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Xavier Robin authored
This avoids silently creating invalid files if we have gaps in oligosaccharide chains, for instance.
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- Dec 21, 2023
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Studer Gabriel authored
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Studer Gabriel authored
- Reduce the number of StarWriter objects to simplify things. - Make construction of the actual values more expressive => explicitely do things like: StarWriterValue::FromString("xyz")
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Xavier Robin authored
Unlike in the PDB, they are treated as normal polymers with type "other". We may want to consider support for the branched type in the future, however polymer more closesly matches the internal implementation in OST.
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Xavier Robin authored
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Studer Gabriel authored
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- Dec 20, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
Simplify splitting of randomly behaving entity into an mmCIF conform entity The behaviour should largely stay the same
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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
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