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_LENNARDJONESPOTENTIALENERGYMAPPING_H_
       6              : #define _MOLECULARDYNAMICS_CELLMAPPINGS_LENNARDJONESPOTENTIALENERGYMAPPING_H_
       7              : 
       8              : #include "simplemd/LinkedCell.h"
       9              : #include "simplemd/services/MolecularPropertiesService.h"
      10              : #include <Kokkos_Core.hpp>
      11              : 
      12              : namespace simplemd {
      13              : namespace cellmappings {
      14              : class LennardJonesPotentialEnergyMapping;
      15              : }
      16              : } // namespace simplemd
      17              : 
      18              : /** computes the Lennard Jones energy for all atomp pairs.
      19              :  *  @author Philipp Neumann
      20              :  */
      21              : class simplemd::cellmappings::LennardJonesPotentialEnergyMapping {
      22              : public:
      23              :   LennardJonesPotentialEnergyMapping(const simplemd::services::MolecularPropertiesService& molecularPropertiesService);
      24            0 :   ~LennardJonesPotentialEnergyMapping() {}
      25              : 
      26              :   void beginCellIteration();
      27              : 
      28              :   void endCellIteration() {}
      29              :   KOKKOS_FUNCTION void handleCell(LinkedCell& cell) const;
      30              :   KOKKOS_FUNCTION void handleCellPair(LinkedCell& cell1, LinkedCell& cell2, const unsigned int& cellIndex1, const unsigned int& cellIndex2) const;
      31              : 
      32              :   static const bool IsParallel = true;
      33              : 
      34              : private:
      35              :   /** epsilon */
      36              :   const double _epsilon;
      37              :   /** sigma^6 */
      38              :   const double _sigma6;
      39              :   /** cutOffRadius*cutOffRadius */
      40              :   const double _cutOffRadiusSquared;
      41              : 
      42              :   /** energy to be subtracted for truncated shifted LJ potentials */
      43              :   const double _cutOffEnergy;
      44              : };
      45              : 
      46              : #endif // _MOLECULARDYNAMICS_CELLMAPPINGS_LENNARDJONESPOTENTIALENERGYMAPPING_H_