void VectorMultiColvar::addForcesOnAtoms( const std::vector<double>& inforces ){
plumed_dbg_assert( inforces.size()==getNumberOfDerivatives() );
std::vector<double> oldforces( getNumberOfDerivatives() );
getForcesFromVessels( oldforces );
for(unsigned i=0;i<getNumberOfDerivatives();++i) oldforces[i]+=inforces[i];
setForcesOnAtoms( oldforces );
}
void Histogram::apply() {
if( !myhist->wasForced() ) return ;
in_apply=true;
// Run the loop to calculate the forces
runAllTasks(); finishAveraging();
// We now need to retrieve the buffer and set the forces on the atoms
myhist->applyForce( forcesToApply );
// Now make the forces make sense for the virial
unsigned fbase=0, tbase=0, vbase = getNumberOfDerivatives() - myvessels.size()*9;
for(unsigned i=vbase; i<vbase+9; ++i) finalForces[i]=0.0;
for(unsigned i=0; i<myvessels.size(); ++i) {
for(unsigned j=0; j<myvessels[i]->getNumberOfDerivatives()-9; ++j) {
finalForces[fbase + j] = forcesToApply[tbase + j];
}
unsigned k=0;
for(unsigned j=myvessels[i]->getNumberOfDerivatives()-9; j<myvessels[i]->getNumberOfDerivatives(); ++j) {
finalForces[vbase + k] += forcesToApply[tbase + j]; k++;
}
fbase += myvessels[i]->getNumberOfDerivatives() - 9;
tbase += myvessels[i]->getNumberOfDerivatives();
}
// And set the final forces on the atoms
setForcesOnAtoms( finalForces );
// Reset everything for next regular loop
in_apply=false;
}
void VolumeGradientBase::addBridgeForces( const std::vector<double>& bb ) {
plumed_dbg_assert( bb.size()==tmpforces.size()-9 );
// Forces on local atoms
for(unsigned i=0; i<bb.size(); ++i) tmpforces[i]=bb[i];
// Virial contribution is zero
for(unsigned i=bb.size(); i<bb.size()+9; ++i) tmpforces[i]=0.0;
setForcesOnAtoms( tmpforces, 0 );
}
void SecondaryStructureRMSD::apply(){
if( getForcesFromVessels( forcesToApply ) ) setForcesOnAtoms( forcesToApply );
}
void MultiColvarBase::apply(){
if( getForcesFromVessels( forcesToApply ) ) setForcesOnAtoms( forcesToApply );
}
void DistanceFromContour::apply(){
if( getPntrToComponent("dist")->applyForce( forces ) ) setForcesOnAtoms( forces );
}
void Mapping::apply(){
if( getForcesFromVessels( forcesToApply ) ){
addForcesOnArguments( forcesToApply );
if( getNumberOfAtoms()>0 ) setForcesOnAtoms( forcesToApply, getNumberOfArguments() );
}
}
