void DRMSD::read( const PDB& pdb ){ readAtomsFromPDB( pdb ); parseFlag("NOPBC",nopbc); parse("LOWER_CUTOFF",lower,true); parse("UPPER_CUTOFF",upper,true); setBoundsOnDistances( !nopbc, lower, upper ); setup_targets(); }
void DRMSD::setReferenceAtoms( const std::vector<Vector>& conf, const std::vector<double>& align_in, const std::vector<double>& displace_in ){ SingleDomainRMSD::setReferenceAtoms( conf, align_in, displace_in ); setup_targets(); }
void DRMSD::read( const PDB& pdb ){ readAtomsFromPDB( pdb ); readBounds(); setup_targets(); }