void MultiColvarBase::performTask( const unsigned& task_index, const unsigned& current, MultiValue& myvals ) const {
AtomValuePack myatoms( myvals, this );
// Retrieve the atom list
if( !setupCurrentAtomList( current, myatoms ) ) return;
// Do a quick check on the size of this contribution
calculateWeight( myatoms );
if( myatoms.getValue(0)<getTolerance() ){
updateActiveAtoms( myatoms );
return;
}
// Compute everything
double vv=doCalculation( task_index, myatoms );
myatoms.setValue( 1, vv );
return;
}
void MultiColvarBase::performTask(){
// Currently no atoms have derivatives so deactivate those that are active
atoms_with_derivatives.deactivateAll();
// Currently no central atoms have derivatives so deactive them all
atomsWithCatomDer.deactivateAll();
// Retrieve the atom list
if( !setupCurrentAtomList( getCurrentTask() ) ) return;
// Do a quick check on the size of this contribution
calculateWeight(); // printf("HELLO WEIGHT %f \n",getElementValue(1) );
if( getElementValue(1)<getTolerance() ){
updateActiveAtoms();
return;
}
// Compute everything
double vv=doCalculation();
// Set the value of this element in ActionWithVessel
setElementValue( 0, vv );
return;
}
