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_INTERFACE_SIMPLEMDMOLECULE_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_INTERFACE_SIMPLEMDMOLECULE_H_
       7              : 
       8              : #include "coupling/interface/Molecule.h"
       9              : #include "simplemd/MolecularDynamicsDefinitions.h"
      10              : #include "simplemd/Molecule.h"
      11              : 
      12              : namespace coupling {
      13              : namespace interface {
      14              : class SimpleMDMolecule;
      15              : }
      16              : } // namespace coupling
      17              : 
      18              : /** interface to access molecule of SimpleMD.
      19              :  *  @author Philipp Neumann
      20              :  */
      21              : class coupling::interface::SimpleMDMolecule : public coupling::interface::Molecule<MD_DIM> {
      22              : public:
      23           20 :   SimpleMDMolecule(simplemd::Molecule* myMolecule) : _myMolecule(myMolecule) {}
      24            8 :   virtual ~SimpleMDMolecule() {}
      25              : 
      26            0 :   void setMolecule(simplemd::Molecule* newMolecule) { _myMolecule = newMolecule; }
      27              : 
      28              :   /** returns/ sets the velocity of the molecule */
      29            0 :   virtual tarch::la::Vector<MD_DIM, double> getVelocity() const { return _myMolecule->getConstVelocity(); }
      30     10628820 :   virtual void setVelocity(const tarch::la::Vector<MD_DIM, double>& velocity) { _myMolecule->setVelocity(velocity); }
      31              : 
      32              :   /** returns/ sets the position of the molecule */
      33            0 :   virtual tarch::la::Vector<MD_DIM, double> getPosition() const { return _myMolecule->getConstPosition(); }
      34              : 
      35            0 :   virtual void setPosition(const tarch::la::Vector<MD_DIM, double>& position) { _myMolecule->setPosition(position); }
      36              : 
      37              :   /** sets the force acting on this molecule. This function is only called in the USHER
      38              :    *  scheme so far If you want to set the force of a newly created molecule,
      39              :    *  you need to implement this function.
      40              :    */
      41     10628820 :   virtual void setForce(const tarch::la::Vector<MD_DIM, double>& force) { _myMolecule->setForce(force); }
      42            0 :   virtual tarch::la::Vector<MD_DIM, double> getForce() const { return _myMolecule->getConstForce(); }
      43              : 
      44              :   /** returns/ sets the potential energy of the molecule */
      45            0 :   virtual double getPotentialEnergy() const { return _myMolecule->getPotentialEnergy(); }
      46            0 :   virtual void setPotentialEnergy(const double& potentialEnergy) { _myMolecule->setPotentialEnergy(potentialEnergy); }
      47              : 
      48              : private:
      49              :   simplemd::Molecule* _myMolecule;
      50              : };
      51              : #endif // _MOLECULARDYNAMICS_COUPLING_INTERFACE_SIMPLEMDMOLECULE_H_