MDSimulation.h

#pragma once
 
#include "coupling/services/CouplingCellService.h"
 
namespace coupling {
namespace interface {
class MDSimulation {
public:
  virtual ~MDSimulation() {}

  virtual void switchOffCoupling() = 0;

  virtual void switchOnCoupling() = 0;

  virtual void simulateTimesteps(const unsigned int& numberTimesteps, const unsigned int& firstTimestep) = 0;
 
  // simulates a single time step
  // virtual void simulateTimestep(const unsigned int &thisTimestep ){const
  // unsigned int steps=1; simulateTimesteps(thisTimestep,steps);} TODO BUG

  virtual void sortMoleculesIntoCells() = 0;

  virtual void setCouplingCellService(coupling::services::CouplingCellService<MDSIMULATIONFACTORY_DIMENSION>* couplingCellService) = 0;

  virtual void init() = 0;

  virtual void init(const tarch::utils::MultiMDService<MDSIMULATIONFACTORY_DIMENSION>& multiMDService, unsigned int localMDSimulation) = 0;

  virtual void shutdown() = 0;

  virtual void writeCheckpoint(const std::string& filestem, const unsigned int& t) = 0;
};
} // namespace interface
} // namespace coupling