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Construct BioUnits from assymetric unit and MMCifInfoBioUnit object
- Required data is extracted from MMCifInfoBioUnit object and fed into a custom BUInfo object - BUInfo object can be serialized into bytestring - Chain names in biounit have following naming scheme: <idx>.<asu_chain_name>. idx -> n-th copy of ASU chain with n starting from 1. - Properties are copied from whatever is stored in assymetric unit - Chain properties copied: ChainType (CHAINTYPE_POLY etc.) - Residue properties copied: OLC, sec struct, ChemClass (PEPTIDE_LINKING etc.), ChemType(AMINOACIDS etc.), IsProtein flag, IsLigand flag - Atom properties copied: name, element, occupancy, bfactor, ishetatm
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- modules/mol/alg/pymod/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/pymod/CMakeLists.txt
- modules/mol/alg/pymod/export_biounit.cc 86 additions, 0 deletionsmodules/mol/alg/pymod/export_biounit.cc
- modules/mol/alg/pymod/wrap_mol_alg.cc 2 additions, 0 deletionsmodules/mol/alg/pymod/wrap_mol_alg.cc
- modules/mol/alg/src/CMakeLists.txt 2 additions, 0 deletionsmodules/mol/alg/src/CMakeLists.txt
- modules/mol/alg/src/biounit.cc 321 additions, 0 deletionsmodules/mol/alg/src/biounit.cc
- modules/mol/alg/src/biounit.hh 66 additions, 0 deletionsmodules/mol/alg/src/biounit.hh
- modules/mol/alg/tests/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/tests/CMakeLists.txt
- modules/mol/alg/tests/test_biounit.py 104 additions, 0 deletionsmodules/mol/alg/tests/test_biounit.py
- modules/mol/alg/tests/testfiles/1out.cif.gz 0 additions, 0 deletionsmodules/mol/alg/tests/testfiles/1out.cif.gz
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