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Improve compression in OMF
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
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- modules/io/pymod/export_omf_io.cc 12 additions, 2 deletionsmodules/io/pymod/export_omf_io.cc
- modules/io/src/mol/omf.cc 2270 additions, 49 deletionsmodules/io/src/mol/omf.cc
- modules/io/src/mol/omf.hh 39 additions, 5 deletionsmodules/io/src/mol/omf.hh
- modules/io/tests/test_io_omf.py 135 additions, 17 deletionsmodules/io/tests/test_io_omf.py
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