double OptimalRMSD::calc( const std::vector<Vector>& pos, const bool& squared ){ if( fast ){ if( getAlign()==getDisplace() ) return myrmsd.optimalAlignment<false,true>(getAlign(),getDisplace(),pos,getReferencePositions(),atom_ders,squared); return myrmsd.optimalAlignment<false,false>(getAlign(),getDisplace(),pos,getReferencePositions(),atom_ders,squared); } else { if( getAlign()==getDisplace() ) return myrmsd.optimalAlignment<true,true>(getAlign(),getDisplace(),pos,getReferencePositions(),atom_ders,squared); return myrmsd.optimalAlignment<true,false>(getAlign(),getDisplace(),pos,getReferencePositions(),atom_ders,squared); } }
double SimpleRMSD::calc( const std::vector<Vector>& pos, ReferenceValuePack& myder, const bool& squared ) const { if( myder.getAtomsDisplacementVector().size()!=pos.size() ) myder.getAtomsDisplacementVector().resize( pos.size() ); double d=myrmsd.simpleAlignment( getAlign(), getDisplace(), pos, getReferencePositions(), myder.getAtomVector(), myder.getAtomsDisplacementVector(), squared ); myder.clear(); for(unsigned i=0;i<pos.size();++i) myder.setAtomDerivatives( i, myder.getAtomVector()[i] ); if( !myder.updateComplete() ) myder.updateDynamicLists(); return d; }
double OptimalRMSD::calc( const std::vector<Vector>& pos, ReferenceValuePack& myder, const bool& squared ) const { double d; if( myder.calcUsingPCAOption() ) { std::vector<Vector> centeredreference( getNumberOfAtoms () ); d=myrmsd.calc_PCAelements(pos,myder.getAtomVector(),myder.rot[0],myder.DRotDPos,myder.getAtomsDisplacementVector(),myder.centeredpos,centeredreference,squared); unsigned nat = pos.size(); for(unsigned i=0; i<nat; ++i) { myder.getAtomsDisplacementVector()[i] -= getReferencePosition(i); myder.getAtomsDisplacementVector()[i] *= getDisplace()[i]; } } else if( fast ) { if( getAlign()==getDisplace() ) d=myrmsd.optimalAlignment<false,true>(getAlign(),getDisplace(),pos,getReferencePositions(),myder.getAtomVector(),squared); else d=myrmsd.optimalAlignment<false,false>(getAlign(),getDisplace(),pos,getReferencePositions(),myder.getAtomVector(),squared); } else { if( getAlign()==getDisplace() ) d=myrmsd.optimalAlignment<true,true>(getAlign(),getDisplace(),pos,getReferencePositions(),myder.getAtomVector(),squared); else d=myrmsd.optimalAlignment<true,false>(getAlign(),getDisplace(),pos,getReferencePositions(),myder.getAtomVector(),squared); } myder.clear(); for(unsigned i=0; i<pos.size(); ++i) myder.setAtomDerivatives( i, myder.getAtomVector()[i] ); if( !myder.updateComplete() ) myder.updateDynamicLists(); return d; }
void SimpleRMSD::extractAtomicDisplacement( const std::vector<Vector>& pos, const bool& anflag, std::vector<Vector>& direction ) const { std::vector<Vector> tder( getNumberOfAtoms() ); double d=myrmsd.simpleAlignment( getAlign(), getDisplace(), pos, getReferencePositions(), tder, direction, true ); double scale=1.0; if( anflag ) scale = 1.0 / static_cast<double>( pos.size() ); for(unsigned i=0;i<pos.size();++i) direction[i] = scale*direction[i]; }
double SimpleRMSD::calc( const std::vector<Vector>& pos, const bool& squared ){ return myrmsd.simpleAlignment( getAlign(), getDisplace(), pos, getReferencePositions(), atom_ders, displacement, squared ); }