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_COUPLING_PARTICLEINSERTION_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_PARTICLEINSERTION_H_
       7              : 
       8              : #include "coupling/BoundaryForceController.h"
       9              : #include <cstdlib>
      10              : #include <iostream>
      11              : 
      12              : namespace coupling {
      13              : template <class LinkedCell, unsigned int dim> class ParticleInsertion;
      14              : }
      15              : 
      16              : /** @brief interface for particle insertion/removal on coupling cell basis.
      17              :  *  @author Philipp Neumann
      18              :  *  @tparam LinkedCell the LinkedCell class is given by the implementation of
      19              :  * linked cells in the molecular dynamics simulation
      20              :  *  @tparam dim  refers to the spacial dimension of the simulation, can be 1, 2,
      21              :  * or 3
      22              :  */
      23              : template <class LinkedCell, unsigned int dim> class coupling::ParticleInsertion {
      24              : public:
      25              :   /** this state is returned by the insertDeleteMass() function. To tell the
      26              :    * program, which action happened through the application of the function*/
      27              :   enum Action {
      28              :     NoAction = 0,  ///< No action was taken / Nothing changed
      29              :     Insertion = 1, ///< A molecule was inserted
      30              :     Deletion = 2   ///< A molecule was deleted
      31              :   };
      32              : 
      33              :   /**
      34              :    *  @brief adds or removes particles to the coupling cell, simulates a mass
      35              :    * flow.
      36              :    *  @param cell the coupling cell to insert or delete mass
      37              :    *  @param couplingCellPosition position of the cell given as a vector
      38              :    *  @param couplingCellSize size of the coupling cell given as a vector
      39              :    *  @param meanVelocity the mean velocity in the cell as a vector
      40              :    *  @param temperature the current temperature in the cell
      41              :    *  @param boundaryForceController an instance of the boundaryForceController
      42              :    * for the simulation
      43              :    *  @returns the type of coupling::ParticleInsertion::Action that was applied
      44              :    */
      45              :   virtual typename coupling::ParticleInsertion<LinkedCell, dim>::Action
      46              :   insertDeleteMass(coupling::datastructures::CouplingCellWithLinkedCells<LinkedCell, dim>& cell, const tarch::la::Vector<dim, double>& couplingCellPosition,
      47              :                    const tarch::la::Vector<dim, double>& couplingCellSize, const tarch::la::Vector<dim, double>& meanVelocity, const double& temperature,
      48              :                    const coupling::BoundaryForceController<LinkedCell, dim>& boundaryForceController) = 0;
      49              : 
      50              :   /** returns true, if the particle insertion requires information on the
      51              :    * potential energy landscape. The USHER algorithm requires it. Other
      52              :    * algorithms may not require it; the trivial
      53              :    * NoParticleInsertion-implementation which does not do anything obviously
      54              :    * does not require a valid potential energy landscape.
      55              :    *  @brief returns true, if a potential energy landscape is needed for the
      56              :    * insertion/removal.
      57              :    *  @returns a bool that indicates if a potential energy landscape is
      58              :    * neccessary (true) or not (false) */
      59              :   virtual bool requiresPotentialEnergyLandscape() = 0;
      60              : 
      61              :   /** @brief a simple constructor
      62              :    *  @param insertDeleteMassAtTimestep interval of time steps for the
      63              :    * insertion/removal of particles*/
      64            4 :   ParticleInsertion(unsigned int insertDeleteMassEveryTimestep) : _insertDeleteMassEveryTimestep(insertDeleteMassEveryTimestep) {
      65            0 :     if (_insertDeleteMassEveryTimestep == 0) {
      66            0 :       std::cout << "ERROR ParticleInsertion::ParticleInsertion(..): "
      67              :                    "_insertDeleteMassEveryTimestep=0!"
      68            0 :                 << std::endl;
      69            0 :       exit(EXIT_FAILURE);
      70              :     }
      71            0 :   }
      72              : 
      73              :   /** @brief a simple destructor*/
      74            0 :   virtual ~ParticleInsertion() {}
      75              : 
      76              :   /** @brief returns true if mass needs to be inserted or removed in a time step
      77              :    * t
      78              :    *  @param t time step to check for the insertion/removal of mass
      79              :    *  @returns a bool that indicates if mass insertion/deletion shall be applied
      80              :    * in this time step (true) or not (false) */
      81            0 :   bool insertDeleteMassAtTimestep(unsigned int t) const { return (t % _insertDeleteMassEveryTimestep == 0); }
      82              : 
      83              : private:
      84              :   /** interval of time steps for the insertion/removal of particles */
      85              :   const unsigned int _insertDeleteMassEveryTimestep;
      86              : };
      87              : #endif // _MOLECULARDYNAMICS_COUPLING_PARTICLEINSERTION_H_