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_CELLMAPPINGS_COMPUTEAVGFORCEANDVELOCITY_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEAVGFORCEANDVELOCITY_H_
       7              : 
       8              : #include "coupling/interface/MDSolverInterface.h"
       9              : #include <iostream>
      10              : 
      11              : namespace coupling {
      12              : namespace cellmappings {
      13              : template <class LinkedCell, unsigned int dim> class ComputeAvgForceAndVelocity;
      14              : }
      15              : } // namespace coupling
      16              : 
      17              : /** This class sums up all force and velocity vectors and counts molecules
      18              :  *inside a linked cell. Afterwards, the average force/velocity contribution is
      19              :  *computed.
      20              :  *      @brief This class sums up all force/velocity vectors and counts
      21              :  *molecules inside a linked cell
      22              :  *      @tparam LinkedCell cell type
      23              :  *      @tparam dim Number of dimensions; it can be 1, 2 or 3
      24              :  *  @author Philipp Neumann
      25              :  */
      26              : template <class LinkedCell, unsigned int dim> class coupling::cellmappings::ComputeAvgForceAndVelocity {
      27              : public:
      28              :   /** Constructor
      29              :    *    @param mdSolverInterface
      30              :    */
      31            0 :   ComputeAvgForceAndVelocity(coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      32            0 :       : _mdSolverInterface(mdSolverInterface), _force(0.0), _velocity(0.0), _particleCounter(0) {}
      33              : 
      34              :   /** Destructor */
      35            0 :   ~ComputeAvgForceAndVelocity() {}
      36              : 
      37              :   /** sets force, velocity and moluce counter to zero, before the iteration
      38              :    * process begins.
      39              :    */
      40            0 :   void beginCellIteration() {
      41            0 :     _particleCounter = 0;
      42            0 :     _force = tarch::la::Vector<dim, double>(0.0);
      43            0 :     _velocity = tarch::la::Vector<dim, double>(0.0);
      44            0 :   }
      45              : 
      46              :   /** the average force and velocity contribution incide a linked cell are
      47              :    *computed, by dividing the summation calculated in endCellIteration() over
      48              :    *number of the particles inside the cell.
      49              :    */
      50            0 :   void endCellIteration() {
      51            0 :     if (_particleCounter != 0) {
      52            0 :       _force = (1.0 / _particleCounter) * _force;
      53            0 :       _velocity = (1.0 / _particleCounter) * _velocity;
      54              :     }
      55            0 :   }
      56              : 
      57              :   /** sums up all force and velocity vectors and counts molecules inside a
      58              :    *linked cell.
      59              :    *    @param cell
      60              :    */
      61            0 :   void handleCell(LinkedCell& cell) {
      62            0 :     coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
      63            0 :     it->begin();
      64            0 :     while (it->continueIteration()) {
      65            0 :       coupling::interface::Molecule<dim>& wrapper(it->get());
      66            0 :       _particleCounter++;
      67            0 :       _force = _force + wrapper.getForce();
      68            0 :       _velocity = _velocity + wrapper.getVelocity();
      69            0 :       it->next();
      70              :     }
      71            0 :     delete it;
      72            0 :   }
      73              : 
      74              :   /** returns the force vectors inside a linked cell
      75              :    *    @return _force
      76              :    */
      77              :   tarch::la::Vector<dim, double> getAvgForce() const { return _force; }
      78              : 
      79              :   /** returns the velocity vectors inside a linked cell
      80              :    *    @return _velocity
      81              :    */
      82              :   tarch::la::Vector<dim, double> getAvgVelocity() const { return _velocity; }
      83              : 
      84              : private:
      85              :   coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
      86              :   tarch::la::Vector<dim, double> _force;
      87              :   tarch::la::Vector<dim, double> _velocity;
      88              :   unsigned int _particleCounter;
      89              : };
      90              : #endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTEAVGFORCEANDVELOCITY_H_