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_RESETPOTENTIALENERGYMAPPING_H_
       6              : #define _MOLECULARDYNAMICS_CELLMAPPINGS_RESETPOTENTIALENERGYMAPPING_H_
       7              : 
       8              : #include "simplemd/LinkedCell.h"
       9              : #include <Kokkos_Core.hpp>
      10              : 
      11              : namespace simplemd {
      12              : namespace cellmappings {
      13              : class ResetPotentialEnergyMapping;
      14              : }
      15              : } // namespace simplemd
      16              : 
      17              : /** resets the potential energy for all molecules within a certain linked cell.
      18              :  *  @author Philipp Neumann
      19              :  */
      20              : class simplemd::cellmappings::ResetPotentialEnergyMapping {
      21              : public:
      22            0 :   ResetPotentialEnergyMapping() : _zero(0.0) {}
      23            0 :   ~ResetPotentialEnergyMapping() {}
      24              : 
      25              :   void beginCellIteration() {}
      26              :   void endCellIteration() {}
      27            0 :   KOKKOS_FUNCTION void handleCell(LinkedCell& cell) const {
      28            0 :     for (auto it = cell.begin(); it != cell.end(); it++) {
      29            0 :       it->setPotentialEnergy(_zero);
      30              :     }
      31            0 :   }
      32              : 
      33              :   static const bool IsParallel = true;
      34              : 
      35              : private:
      36              :   const double _zero;
      37              : };
      38              : 
      39              : #endif // _MOLECULARDYNAMICS_CELLMAPPINGS_RESETPOTENTIALENERGYMAPPING_H_