Line data    Source code

       1              : // Copyright (C) 2015 Technische Universitaet Muenchen
       2              : // This file is part of the Mamico project. For conditions of distribution
       3              : // and use, please see the copyright notice in Mamico's main folder, or at
       4              : // www5.in.tum.de/mamico
       5              : #ifndef _MOLECULARDYNAMICS_COUPLING_DATASTRUCTURES_MOLECULE_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_DATASTRUCTURES_MOLECULE_H_
       7              : 
       8              : #include "coupling/interface/Molecule.h"
       9              : #include "tarch/la/Vector.h"
      10              : 
      11              : namespace coupling {
      12              : namespace datastructures {
      13              : template <unsigned int dim> class Molecule;
      14              : }
      15              : } // namespace coupling
      16              : 
      17              : /**
      18              :  *      @brief molecule representation for coupling component. Dericed from the
      19              :  *class coupling::interface::Molecule
      20              :  *      @tparam dim Number of dimensions; it can be 1, 2 or 3
      21              :  *  @author Philipp Neumann
      22              :  */
      23              : 
      24              : template <unsigned int dim> class coupling::datastructures::Molecule : public coupling::interface::Molecule<dim> {
      25              : public:
      26              :   /** Constructor: initialises the molecule;
      27              :    *    @param position
      28              :    *    @param velocity
      29              :    *    @param force
      30              :    *    @param potentialEnergy
      31              :    */
      32            0 :   Molecule(const tarch::la::Vector<dim, double>& position, const tarch::la::Vector<dim, double>& velocity, const tarch::la::Vector<dim, double>& force,
      33              :            const double& potentialEnergy)
      34            0 :       : coupling::interface::Molecule<dim>(), _position(position), _velocity(velocity), _force(force), _potentialEnergy(potentialEnergy) {}
      35            0 :   Molecule()
      36            0 :       : coupling::interface::Molecule<dim>(), _position(tarch::la::Vector<dim, double>(0.0)), _velocity(tarch::la::Vector<dim, double>(0.0)),
      37            0 :         _force(tarch::la::Vector<dim, double>(0.0)), _potentialEnergy(0.0) {}
      38              : 
      39              :   /** Destructor */
      40            0 :   virtual ~Molecule() {}
      41              : 
      42              :   /** returns the velocity of the molecule
      43              :    * @return _velocity Velocity*/
      44            0 :   tarch::la::Vector<dim, double> getVelocity() const { return _velocity; }
      45              :   /** sets the velocity of the molecule
      46              :    * @param velocity Velocity*/
      47            0 :   void setVelocity(const tarch::la::Vector<dim, double>& velocity) { _velocity = velocity; }
      48              : 
      49              :   /** returns the velocity of the molecule
      50              :    * @return _position Position*/
      51            0 :   tarch::la::Vector<dim, double> getPosition() const { return _position; }
      52              :   /** sets the velocity of the molecule
      53              :    * @param position Position*/
      54            0 :   void setPosition(const tarch::la::Vector<dim, double>& position) { _position = position; }
      55              : 
      56              :   /** sets the force acting on this molecule. This function is called in the
      57              :    * USHER scheme so far only if the force of a newly created molecule should be
      58              :    * set
      59              :    *  @param force Force
      60              :    *  @todo Philipp  When the force should be set? when not? you need to
      61              :    * implement this function.
      62              :    */
      63            0 :   void setForce(const tarch::la::Vector<dim, double>& force) { _force = force; }
      64              :   /** returns the force of the molecule
      65              :    *  @return _force Force*/
      66            0 :   tarch::la::Vector<dim, double> getForce() const { return _force; }
      67              : 
      68              :   /** returns potential energy of the molecule
      69              :    * @return _potentialEnergy Potential energy of the molecule */
      70            0 :   double getPotentialEnergy() const { return _potentialEnergy; }
      71              :   /** sets potential energy of the molecule
      72              :    * @param _potentialEnergy Potential energy of the molecule */
      73            0 :   void setPotentialEnergy(const double& potentialEnergy) { _potentialEnergy = potentialEnergy; }
      74              : 
      75              : private:
      76              :   /** Position of the molecule */
      77              :   tarch::la::Vector<dim, double> _position;
      78              :   /** Velocity vector of the molecule */
      79              :   tarch::la::Vector<dim, double> _velocity;
      80              :   /** Force vector of the molecule */
      81              :   tarch::la::Vector<dim, double> _force;
      82              :   /** Potential energy of the molecule */
      83              :   double _potentialEnergy;
      84              : };
      85              : 
      86              : #endif // _MOLECULARDYNAMICS_COUPLING_DATASTRUCTURES_MOLECULE_H_