Molecule.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_DATASTRUCTURES_MOLECULE_H_
#define _MOLECULARDYNAMICS_COUPLING_DATASTRUCTURES_MOLECULE_H_
 
#include "coupling/interface/Molecule.h"
#include "tarch/la/Vector.h"
 
namespace coupling {
namespace datastructures {
template <unsigned int dim> class Molecule;
}
} // namespace coupling

 
template <unsigned int dim> class coupling::datastructures::Molecule : public coupling::interface::Molecule<dim> {
public:
  Molecule(const tarch::la::Vector<dim, double>& position, const tarch::la::Vector<dim, double>& velocity, const tarch::la::Vector<dim, double>& force,
           const double& potentialEnergy)
      : coupling::interface::Molecule<dim>(), _position(position), _velocity(velocity), _force(force), _potentialEnergy(potentialEnergy) {}
  Molecule()
      : coupling::interface::Molecule<dim>(), _position(tarch::la::Vector<dim, double>(0.0)), _velocity(tarch::la::Vector<dim, double>(0.0)),
        _force(tarch::la::Vector<dim, double>(0.0)), _potentialEnergy(0.0) {}

  virtual ~Molecule() {}

  tarch::la::Vector<dim, double> getVelocity() const { return _velocity; }
  void setVelocity(const tarch::la::Vector<dim, double>& velocity) { _velocity = velocity; }

  tarch::la::Vector<dim, double> getPosition() const { return _position; }
  void setPosition(const tarch::la::Vector<dim, double>& position) { _position = position; }

  void setForce(const tarch::la::Vector<dim, double>& force) { _force = force; }
  tarch::la::Vector<dim, double> getForce() const { return _force; }

  double getPotentialEnergy() const { return _potentialEnergy; }
  void setPotentialEnergy(const double& potentialEnergy) { _potentialEnergy = potentialEnergy; }
 
private:
  tarch::la::Vector<dim, double> _position;
  tarch::la::Vector<dim, double> _velocity;
  tarch::la::Vector<dim, double> _force;
  double _potentialEnergy;
};
 
#endif // _MOLECULARDYNAMICS_COUPLING_DATASTRUCTURES_MOLECULE_H_