ComputeTemperatureMapping.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_COMPUTETEMPERATUREMAPPING_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTETEMPERATUREMAPPING_H_
 
#include "coupling/interface/MDSolverInterface.h"
#include "coupling/interface/Molecule.h"
#include <iostream>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class ComputeTemperatureMapping;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::ComputeTemperatureMapping {
public:
  ComputeTemperatureMapping(const tarch::la::Vector<dim, double>& meanVelocity,
                            coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _meanVelocity(meanVelocity), _temperature(0.0), _particleCounter(0) {}

  ~ComputeTemperatureMapping() {}

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

  void endCellIteration() {
    _temperature = _temperature * _mdSolverInterface->getMoleculeMass();
    if (_particleCounter != 0) {
      _temperature = _temperature / (dim * _mdSolverInterface->getKB() * _particleCounter);
    }
  }

  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());
      _temperature += tarch::la::dot((wrapper.getVelocity() - _meanVelocity), (wrapper.getVelocity() - _meanVelocity));
      _particleCounter++;
 
      it->next();
    }
    delete it;
  }

  double getTemperature() const { return _temperature; }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  const tarch::la::Vector<dim, double> _meanVelocity;
  double _temperature;
  unsigned int _particleCounter;
};
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTETEMPERATUREMAPPING_H_