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::readBounds(){ parseFlag("NOPBC",nopbc); parse("LOWER_CUTOFF",lower,true); parse("UPPER_CUTOFF",upper,true); setBoundsOnDistances( !nopbc, lower, upper ); }