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_