:leaves: SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.
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LeafIdentifier in multi-model structures is always set to the last model #39
When parsing a multi-model structure, e.g. 1NMV|A all leafs obtained by getAllLeafs() have the same model number stored in their LeafIdentifier.
this breaks selection for leafs of specific models
example for 1NMV|A that contains 10 models, leafs accessed by getAllLeafs() and mapped to their LeafIdentifiers:
LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=1} LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=2}
...
LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=163} now the leafs of the next model start:LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 2), chainIdentifer='A', leafIdentifer=1} LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 2), chainIdentifer='A', leafIdentifer=2}
....
fkaiserbio
commented
7 years ago
When parsing a multi-model structure, e.g.
1NMV|Aall leafs obtained bygetAllLeafs()have the same model number stored in theirLeafIdentifier.1NMV|Athat contains 10 models, leafs accessed bygetAllLeafs()and mapped to theirLeafIdentifiers:LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=1}LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=2}...LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 1), chainIdentifer='A', leafIdentifer=163}now the leafs of the next model start:LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 2), chainIdentifer='A', leafIdentifer=1}LeafIdentifier{pdbIdentifer='1NMV', modelIdentifer=10 (should be 2), chainIdentifer='A', leafIdentifer=2}....