bool Mean::calculate(){
double weight=getAction()->getElementValue(wnum);
plumed_dbg_assert( weight>=getTolerance() );
addValueIgnoringTolerance( 1, weight );
double colvar=getAction()->getElementValue(0);
addValueIgnoringTolerance( 0, weight*colvar );
getAction()->chainRuleForElementDerivatives( 0, 0, weight, this );
if(diffweight){
getAction()->chainRuleForElementDerivatives( 0, wnum, colvar, this );
getAction()->chainRuleForElementDerivatives( 1, wnum, 1.0, this );
}
return true;
}
bool Max::calculate(){
double val=getAction()->getElementValue(0);
double dval, f = exp(val/beta); dval=f/beta;
addValueIgnoringTolerance(0,f);
getAction()->chainRuleForElementDerivatives( 0, 0, dval, this );
return true;
}
bool GradientVessel::calculate(){
for(unsigned iw=0;iw<nweights;++iw){
unsigned xx = (ncomponents+1)*iw;
double weight=getAction()->getElementValue(ncomponents + iw);
addValueIgnoringTolerance( xx, weight );
getAction()->chainRuleForElementDerivatives( xx , ncomponents + iw, 1.0, this );
for(unsigned jc=0;jc<ncomponents;++jc){
double colvar=getAction()->getElementValue( jc );
addValueIgnoringTolerance( xx + 1 + jc, weight*colvar );
getAction()->chainRuleForElementDerivatives( xx + 1 + jc, jc, weight, this );
getAction()->chainRuleForElementDerivatives( xx + 1 + jc, ncomponents + iw, colvar, this );
}
}
return true;
}
bool DHEnergy::calculate(){
if( mycolv->getAbsoluteIndex(0)==mycolv->getAbsoluteIndex(1) ) return false;
double val=getAction()->getElementValue(0);
double invdistance = 1.0 / val;
double f=exp(-k*val)*invdistance*constant*mycolv->getCharge(0)*mycolv->getCharge(1)/epsilon;
double dval=-(k+invdistance)*f;
addValueIgnoringTolerance(0,f);
getAction()->chainRuleForElementDerivatives( 0, 0, dval, this );
return true;
}
