double AverageOnGrid::getGridElement( const unsigned& ipoint, const unsigned& jelement ) const {
if( noAverage() ) return getDataElement( nper*ipoint + jelement);
if( jelement>=(nper-(dimension+1)) ) return getDataElement( nper*ipoint + jelement );
if( noderiv ) return getDataElement( nper*ipoint+jelement ) / getDataElement( nper*(1+ipoint) - 1);
double rdenom = 1.0;
if( fabs(getDataElement( nper*(ipoint+1) -(dimension+1) ))>epsilon ) rdenom = 1. / getDataElement( nper*(ipoint+1) - (dimension+1) );
unsigned jderiv = jelement%(1+dimension);
if( jderiv==0 ) return rdenom*getDataElement( nper*ipoint+jelement );
unsigned jfloor = std::floor( jelement / (1+dimension) );
return rdenom*getDataElement( nper*ipoint+jelement ) - rdenom*rdenom*getDataElement(nper*ipoint+jfloor)*getDataElement(nper*(ipoint+1) - (dimension+1) + jderiv);
}
void HistogramOnGrid::getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces ) {
if( finalForces.size()!=getAction()->getNumberOfDerivatives() ) finalForces.resize( getAction()->getNumberOfDerivatives() );
// And the final force
unsigned nder = getAction()->getNumberOfDerivatives();
// Derivatives due to normalization
unsigned gridbuf = getNumberOfBufferPoints()*getNumberOfQuantities();
for(unsigned i=0; i<finalForces.size(); ++i) finalForces[i] = buffer[ bufstart + gridbuf + i ];
// Derivatives due to normalization
if( !noAverage() ) {
unsigned wderstart = bufstart + gridbuf + nder;
double pref=0;
for(unsigned ipoint=0; ipoint<getNumberOfPoints(); ++ipoint) {
pref += forces[ipoint]*buffer[ bufstart + ipoint*nper ] / buffer[wderstart];
}
for(unsigned j=0; j<finalForces.size(); ++j) finalForces[j] -= pref*buffer[ wderstart + 1 + j ];
}
}
