// Action_Average::action()
Action::RetType Action_Average::DoAction(int frameNum, Frame* currentFrame, Frame** frameAddress)
{
if ( CheckFrameCounter( frameNum ) ) return Action::OK;
AvgFrame_->AddByMask(*currentFrame, Mask1_);
++Nframes_;
return Action::OK;
}
// Action_AtomicFluct::DoAction()
Action::RetType Action_AtomicFluct::DoAction(int frameNum, Frame* currentFrame,
Frame** frameAddress)
{
if ( CheckFrameCounter( frameNum ) ) return Action::OK;
SumCoords_ += *currentFrame;
SumCoords2_ += ( (*currentFrame) * (*currentFrame) ) ;
if (calc_adp_) {
for (int i = 0; i < SumCoords_.size(); i+=3) {
Cross_[i ] += (*currentFrame)[i ] * (*currentFrame)[i+1]; // U12
Cross_[i+1] += (*currentFrame)[i ] * (*currentFrame)[i+2]; // U13
Cross_[i+2] += (*currentFrame)[i+1] * (*currentFrame)[i+2]; // U23
}
}
++sets_;
return Action::OK;
}
// Action_Matrix::DoAction()
Action::RetType Action_Matrix::DoAction(int frameNum, ActionFrame& frm) {
// Check if this frame should be processed
if ( CheckFrameCounter( frm.TrajoutNum() ) ) return Action::OK;
// Increment number of snapshots
Mat_->IncrementSnapshots();
switch (Mat_->Meta().ScalarType()) {
case MetaData::DIST : CalcDistanceMatrix(frm.Frm()); break;
case MetaData::COVAR :
case MetaData::MWCOVAR : CalcCovarianceMatrix(frm.Frm()); break;
case MetaData::CORREL : CalcCorrelationMatrix(frm.Frm()); break;
case MetaData::DIHCOVAR : CalcDihedralCovariance(frameNum); break;
case MetaData::DISTCOVAR: CalcDistanceCovarianceMatrix(frm.Frm()); break;
case MetaData::IDEA : CalcIdeaMatrix(frm.Frm()); break;
case MetaData::IREDMAT : CalcIredMatrix(frameNum); break;
default: return Action::ERR; // Sanity check
}
return Action::OK;
}
