コード例 #1
0
void VectorMultiColvar::setVectorDimensionality( const unsigned& ncomp, const bool& comp, const int& nat ){
  // Store number of derivatives and if vectors are complex
  ncomponents = ncomp; complexvec=comp; 
  if(complexvec) dervec.resize( 2*ncomponents );
  else dervec.resize( ncomponents );
  // Read in the atoms if we are using multicolvar reading
  int natoms=nat; readAtoms( natoms );
  // Create the store vector object
  std::string param; vesselbase::VesselOptions da("","",0,param,this);
  Keywords keys; StoreVectorsVessel::registerKeywords( keys );
  vesselbase::VesselOptions da2(da,keys);
  vecs = new StoreVectorsVessel(da2);
  // Add the vessel to the base
  addVessel(vecs);
  // Read in any vessels
  readVesselKeywords();
  // Resize a holder for the derivatives of the norm of the vector
}
コード例 #2
0
void ControlOfDefaults() {
    ForbiddenAction fa1;
    // ForbiddenAction fa2(fa1); // forbidden
    DefaultAction da1;
    DefaultAction da2(da1);
}