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Studer Gabriel authored
Adds several features that can all be enabled separately: - DEFAULT_PEPLIB: OMF stores a ResidueDefinition object for each observed unique compound. No need to dump residue definitions for standard amino acids. - LOSSY: Reduce coordinate accuracy to 0.1 - AVG_BFACTORS: Optimization specific for models, where all atoms of a residue have the same bfactor => store one bfactor per residue instead of one bfactor per atom - ROUND_BFACTORS: Round bfactors, i.e. 42.42 => 42.0 - SKIP_SS: Don't dump secondary structure, loaded objects assign COIL to each residue - INFER_PEP_BONDS: Intra-residue bonds are stored in ResidueDefinition objects. Inter-residue bonds need to be stored separately. No need to do that for peptide bonds as this can be inferred on the fly when loading
Studer Gabriel authoredAdds several features that can all be enabled separately: - DEFAULT_PEPLIB: OMF stores a ResidueDefinition object for each observed unique compound. No need to dump residue definitions for standard amino acids. - LOSSY: Reduce coordinate accuracy to 0.1 - AVG_BFACTORS: Optimization specific for models, where all atoms of a residue have the same bfactor => store one bfactor per residue instead of one bfactor per atom - ROUND_BFACTORS: Round bfactors, i.e. 42.42 => 42.0 - SKIP_SS: Don't dump secondary structure, loaded objects assign COIL to each residue - INFER_PEP_BONDS: Intra-residue bonds are stored in ResidueDefinition objects. Inter-residue bonds need to be stored separately. No need to do that for peptide bonds as this can be inferred on the fly when loading