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_CELLMAPPINGS_LENNARDJONESFORCEMAPPING_H_
       6              : #define _MOLECULARDYNAMICS_CELLMAPPINGS_LENNARDJONESFORCEMAPPING_H_
       7              : 
       8              : #include "simplemd/LinkedCell.h"
       9              : #include "simplemd/services/ExternalForceService.h"
      10              : #include "simplemd/services/MolecularPropertiesService.h"
      11              : #include "tarch/la/ScalarOperations.h"
      12              : 
      13              : #include <Kokkos_Core.hpp>
      14              : 
      15              : namespace simplemd {
      16              : namespace cellmappings {
      17              : class LennardJonesForceMapping;
      18              : }
      19              : } // namespace simplemd
      20              : 
      21              : /** applies the Lennard-Jones force to all particle pairs.
      22              :  *  @author Philipp Neumann
      23              :  */
      24              : class simplemd::cellmappings::LennardJonesForceMapping {
      25              : public:
      26              :   LennardJonesForceMapping(simplemd::services::ExternalForceService& externalForceService,
      27              :                            const simplemd::services::MolecularPropertiesService& molecularPropertiesService);
      28         1068 :   KOKKOS_FUNCTION virtual ~LennardJonesForceMapping() {}
      29              : 
      30              :   void beginCellIteration();
      31              :   void endCellIteration() {}
      32              : 
      33              :   KOKKOS_FUNCTION void handleCell(LinkedCell& cell) const;
      34              :   KOKKOS_FUNCTION void handleCellPair(const LinkedCell& cell1, const LinkedCell& cell2, const unsigned int& cellIndex1, const unsigned int& cellIndex2) const;
      35              : 
      36              :   /** returns the force acting on a particle placed at position1, resulting from an interaction of the particles at
      37              :    *  positions position1 and position2. Remark: The force on the particle at position2 is just (-1.0)*returnValue.
      38              :    */
      39              :   KOKKOS_FUNCTION tarch::la::Vector<MD_DIM, double> getLennardJonesForce(const tarch::la::Vector<MD_DIM, double>& position1,
      40              :                                                                          const tarch::la::Vector<MD_DIM, double>& position2) const;
      41              : 
      42              :   static const bool IsParallel = true;
      43              : 
      44              : private:
      45              :   /** epsilon */
      46              :   const double _epsilon;
      47              :   /** sigma^6 */
      48              :   const double _sigma6;
      49              :   /** cutOffRadius*cutOffRadius */
      50              :   const double _cutOffRadiusSquared;
      51              : 
      52              : protected:
      53              :   /** external forces*/
      54              :   tarch::la::Vector<MD_DIM, double> _externalForce;
      55              : };
      56              : 
      57              : #endif // _MOLECULARDYNAMICS_CELLMAPPINGS_LENNARDJONESFORCEMAPPING_H_