ComputeMassMapping.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_COMPUTEMASSMAPPING_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEMASSMAPPING_H_
 
#include "coupling/interface/MDSolverInterface.h"
#include <iostream>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class ComputeMassMapping;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::ComputeMassMapping {
public:
  ComputeMassMapping(coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _mass(0.0), _particleCounter(0) {}

  ~ComputeMassMapping() {}

  void beginCellIteration() {
    _mass = 0.0;
    _particleCounter = 0;
  }

  void endCellIteration() { _mass = _mdSolverInterface->getMoleculeMass() * _particleCounter; }

  void handleCell(LinkedCell& cell) {
    coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
    it->begin();
    while (it->continueIteration()) {
      _particleCounter++;
      it->next();
    }
    delete it;
  }

  double getMass() const { return _mass; }
  unsigned int getNumberOfParticles() const { return _particleCounter; }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  double _mass;
  unsigned int _particleCounter;
};
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEMASSMAPPING_H_