double VectorMultiColvar::doCalculation(){
// Now calculate the vector
calculateVector();
// Sort out the active derivatives
updateActiveAtoms();
// Now calculate the norm of the vector (this is what we return here)
double norm=0, inorm;
if(complexvec){
for(unsigned i=0;i<ncomponents;++i) norm += getComponent(i)*getComponent(i) + getImaginaryComponent(i)*getImaginaryComponent(i);
norm=sqrt(norm); inorm = 1.0 / norm;
for(unsigned i=0;i<ncomponents;++i){ dervec[i] = inorm*getComponent(i); dervec[ncomponents+i] = inorm*getImaginaryComponent(i); }
} else {
for(unsigned i=0;i<ncomponents;++i) norm += getComponent(i)*getComponent(i);
norm=sqrt(norm); inorm = 1.0 / norm;
for(unsigned i=0;i<ncomponents;++i) dervec[i] = inorm*getComponent(i);
}
if( usingLowMem() ){
vecs->storeDerivativesLowMem( 0 );
vecs->chainRule( 0, dervec );
} else {
vecs->storeDerivativesHighMem( getCurrentPositionInTaskList() );
vecs->chainRule( getCurrentPositionInTaskList(), dervec );
}
// Add derivatives to base multicolvars
Vector tmpd;
for(unsigned i=0;i<atoms_with_derivatives.getNumberActive();++i){
unsigned k=atoms_with_derivatives[i];
tmpd[0]=vecs->getFinalDerivative(3*i+0);
tmpd[1]=vecs->getFinalDerivative(3*i+1);
tmpd[2]=vecs->getFinalDerivative(3*i+2);
MultiColvarBase::addAtomsDerivatives( 0, k, tmpd );
}
unsigned vvbase=3*atoms_with_derivatives.getNumberActive(); Tensor tmpv;
for(unsigned i=0;i<3;++i){
for(unsigned j=0;j<3;++j){
tmpv(i,j) = vecs->getFinalDerivative( vvbase+3*i+j );
}
}
MultiColvarBase::addBoxDerivatives( 0, tmpv );
return norm;
}
double VectorMultiColvar::doCalculation( const unsigned& taskIndex, multicolvar::AtomValuePack& myatoms ) const {
// Now calculate the vector
calculateVector( myatoms );
// Sort out the active derivatives
updateActiveAtoms( myatoms );
// Now calculate the norm of the vector (this is what we return here)
double norm=0;
for(unsigned i=0;i<ncomponents;++i) norm += myatoms.getValue(2+i)*myatoms.getValue(2+i);
norm=sqrt(norm);
if( !doNotCalculateDerivatives() ){
double inorm = 1.0 / norm; std::vector<double> dervec( ncomponents );
for(unsigned i=0;i<ncomponents;++i) dervec[i] = inorm*myatoms.getValue(2+i);
MultiValue& myvals=myatoms.getUnderlyingMultiValue();
for(unsigned j=0;j<myvals.getNumberActive();++j){
unsigned jder=myvals.getActiveIndex(j);
for(unsigned i=0;i<ncomponents;++i) myvals.addDerivative( 1, jder, dervec[i]*myvals.getDerivative( 2+i, jder ) );
}
}
return norm;
}
Radians WayHeading::calculateHeading(const WayLocation& loc, Meters delta)
{
Coordinate v = calculateVector(loc, delta);
return atan2(v.x, v.y);
}
