NieVelocityImpositionMapping.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_NIEVELOCITYIMPOSITIONMAPPING_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_NIEVELOCITYIMPOSITIONMAPPING_H_
 
#include "coupling/CouplingMDDefinitions.h"
#include "coupling/datastructures/CouplingCell.h"
#include "coupling/interface/MDSolverInterface.h"
#include "coupling/interface/Molecule.h"
#include "tarch/la/Matrix.h"
#include <iostream>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class NieVelocityImpositionMapping;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::NieVelocityImpositionMapping {
public:
  NieVelocityImpositionMapping(const tarch::la::Vector<dim, double>& continuumVelocity, const tarch::la::Vector<dim, double>& avgMDVelocity,
                               const tarch::la::Vector<dim, double>& avgForce, coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _continuumVelocity(continuumVelocity), _avgMDVelocity(avgMDVelocity), _avgForce(avgForce) {}

  virtual ~NieVelocityImpositionMapping() {}

  void beginCellIteration() {}

  void endCellIteration() {}

  void handleCell(LinkedCell& cell) {
    coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
 
    it->begin();
    while (it->continueIteration()) {
      coupling::interface::Molecule<dim>& wrapper(it->get());
      tarch::la::Vector<dim, double> force(wrapper.getForce());
      force = force - _avgForce - (_mdSolverInterface->getMoleculeMass() / _mdSolverInterface->getDt()) * (_avgMDVelocity - _continuumVelocity);
      wrapper.setForce(force);
      it->next();
    }
    delete it;
  }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  const tarch::la::Vector<dim, double> _continuumVelocity;
  const tarch::la::Vector<dim, double> _avgMDVelocity;
  const tarch::la::Vector<dim, double> _avgForce;
};
 
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_NIEVELOCITYIMPOSITIONMAPPING_H_