ComputeKineticEnergyMapping.h

// Copyright (C) 2015 Technische Universitaet Muenchen
// This file is part of the Mamico project. For conditions of distribution
// and use, please see the copyright notice in Mamico's main folder, or at
// www5.in.tum.de/mamico
#ifndef _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEKINETICENERGYMAPPING_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEKINETICENERGYMAPPING_H_
 
#include "coupling/interface/MDSolverInterface.h"
#include "coupling/interface/Molecule.h"
#include <iostream>
#include <list>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class ComputeKineticEnergyMapping;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::ComputeKineticEnergyMapping {
public:
  ComputeKineticEnergyMapping(coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _kineticEnergy(0.0) {}

  ~ComputeKineticEnergyMapping() {}

  void beginCellIteration() { _kineticEnergy = 0.0; }

  void endCellIteration() { _kineticEnergy = 0.5 * _mdSolverInterface->getMoleculeMass() * _kineticEnergy; }

  void handleCell(LinkedCell& cell) {
 
    coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
    it->begin();
    while (it->continueIteration()) {
      const coupling::interface::Molecule<dim>& wrapper(it->getConst());
      _kineticEnergy += tarch::la::dot(wrapper.getVelocity(), wrapper.getVelocity());
 
      it->next();
    }
    delete it;
  }

  double getKineticEnergy() const { return _kineticEnergy; }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  double _kineticEnergy;
};
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEKINETICENERGYMAPPING_H_