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chain_mapping/scoring refactoring/bugfixes
- avoids requirement of having views attached to each and every sequence that comes out of chain_mapper. Original motivation of this was that we're more flexible when it comes to residue number alignments, especially when we want to provide custom SEQRES. As an additional treat, we get some performance increase. In all-vs-all chain mapping scenarios where all structures are already in memory, the creation of all these views requires significant resources. - unit test of Scorer objects - bugfix in IPS: The reported per-interface ips precision/recall values were wrong. The actual per-interface ips score as well as the global ips score were not affected. - bugfix in lDDT: The scorer doesn't use the alignments that come out of the chain mapper but create their own. One set of alignments for the full model/target and one set of alignments for stereochecked model/target. These alignments can be inconsistent if residues in the stereochemistry checks are removed at unfortunate locations (beginning/end) or simply if a lot of residues are removed. The stereochecked alns are not independently computed anymore, but start now from the full alignments and just introduce gaps for residues that are completely removed. This does not affect scoring runs with residue number alignments enabled.
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- actions/ost-compare-structures 73 additions, 21 deletionsactions/ost-compare-structures
- modules/mol/alg/pymod/chain_mapping.py 216 additions, 298 deletionsmodules/mol/alg/pymod/chain_mapping.py
- modules/mol/alg/pymod/contact_score.py 17 additions, 7 deletionsmodules/mol/alg/pymod/contact_score.py
- modules/mol/alg/pymod/scoring.py 256 additions, 111 deletionsmodules/mol/alg/pymod/scoring.py
- modules/mol/alg/tests/CMakeLists.txt 2 additions, 1 deletionmodules/mol/alg/tests/CMakeLists.txt
- modules/mol/alg/tests/test_chain_mapping.py 13 additions, 36 deletionsmodules/mol/alg/tests/test_chain_mapping.py
- modules/mol/alg/tests/test_scoring.py 242 additions, 0 deletionsmodules/mol/alg/tests/test_scoring.py
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