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Make disulfid score more flexible
The disulfid score evluates a simple geometric expression based on ca, cb, and sg pos of two rotamers. So far it expected exactly one particle in case of an RRMRotamer and exactly three particles in case of an FRMRotamer, all being gamma sulfurs. The new implementation iterates over all particles of the rotamers and searches for particles with name "SG". In case of RRMRotamer it expects exactly one gamma sulfur per rotamer. In case of FRMRotamer there can be an arbitrary number of gamma sulfurs per rotamer. All possible combinations of the gamma sulfurs get then evaluated and the minimum score gets returned.
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- sidechain/doc/disulfid.rst 38 additions, 9 deletionssidechain/doc/disulfid.rst
- sidechain/pymod/export_disulfid.cc 7 additions, 0 deletionssidechain/pymod/export_disulfid.cc
- sidechain/src/disulfid.cc 61 additions, 34 deletionssidechain/src/disulfid.cc
- sidechain/src/disulfid.hh 7 additions, 0 deletionssidechain/src/disulfid.hh
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