MDSolverInterface.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_MDSOLVERINTERFACE_H_
#define _MOLECULARDYNAMICS_COUPLING_MDSOLVERINTERFACE_H_
 
namespace coupling {
namespace interface {
template <class LinkedCell, unsigned int dim> class MDSolverInterface;
}
} // namespace coupling
 
#include "coupling/indexing/IndexingService.h"
#include "coupling/interface/Molecule.h"
#include "coupling/interface/MoleculeIterator.h"
#include "tarch/la/Vector.h"
#include <list>

template <class LinkedCell, unsigned int dim> class coupling::interface::MDSolverInterface {
public:
  using CellIndex_T = I11;

  virtual ~MDSolverInterface() {}

  virtual LinkedCell& getLinkedCell(const CellIndex_T& couplingCellIndex, const tarch::la::Vector<dim, unsigned int>& linkedCellInCouplingCell,
                                    const tarch::la::Vector<dim, unsigned int>& linkedCellsPerCouplingCell) = 0;

  virtual tarch::la::Vector<dim, double> getGlobalMDDomainSize() const = 0;

  virtual tarch::la::Vector<dim, double> getGlobalMDDomainOffset() const = 0;

  virtual double getMoleculeMass() const = 0;

  virtual double getKB() const = 0;

  virtual double getMoleculeSigma() const = 0;

  virtual double getMoleculeEpsilon() const = 0;

  virtual void getInitialVelocity(const tarch::la::Vector<dim, double>& meanVelocity, const double& kB, const double& temperature,
                                  tarch::la::Vector<dim, double>& initialVelocity) const = 0;

  virtual void deleteMoleculeFromMDSimulation(const coupling::interface::Molecule<dim>& molecule, LinkedCell& cell) = 0;

  virtual void addMoleculeToMDSimulation(const coupling::interface::Molecule<dim>& molecule) = 0;

  virtual void setupPotentialEnergyLandscape(const tarch::la::Vector<dim, unsigned int>& indexOfFirstCouplingCell,
                                             const tarch::la::Vector<dim, unsigned int>& rangeCouplingCells,
                                             const tarch::la::Vector<dim, unsigned int>& linkedCellsPerCouplingCell) = 0;

  virtual tarch::la::Vector<dim, unsigned int> getLinkedCellIndexForMoleculePosition(const tarch::la::Vector<dim, double>& position) = 0;

  virtual void calculateForceAndEnergy(coupling::interface::Molecule<dim>& molecule) = 0;

  virtual void synchronizeMoleculesAfterMassModification() = 0;

  virtual void synchronizeMoleculesAfterMomentumModification() = 0;

  virtual double getDt() = 0;

  virtual coupling::interface::MoleculeIterator<LinkedCell, dim>* getMoleculeIterator(LinkedCell& cell) = 0;
};
 
#endif // _MOLECULARDYNAMICS_COUPLING_MDSOLVERINTERFACE_H_