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_COMPUTETEMPERATUREMAPPING_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTETEMPERATUREMAPPING_H_
       7              : 
       8              : #include "coupling/interface/MDSolverInterface.h"
       9              : #include "coupling/interface/Molecule.h"
      10              : #include <iostream>
      11              : 
      12              : namespace coupling {
      13              : namespace cellmappings {
      14              : template <class LinkedCell, unsigned int dim> class ComputeTemperatureMapping;
      15              : }
      16              : } // namespace coupling
      17              : 
      18              : /**
      19              :  *      @brief This class computes the temperature in a certain (coupling)
      20              :  *cell.
      21              :  *      @tparam LinkedCell cell type
      22              :  *      @tparam dim Number of dimensions; it can be 1, 2 or 3
      23              :  *  @author Philipp Neumann
      24              :  */
      25              : template <class LinkedCell, unsigned int dim> class coupling::cellmappings::ComputeTemperatureMapping {
      26              : public:
      27              :   /** Constructor
      28              :    *    @param meanVelocity
      29              :    *    @param mdSolverInterface
      30              :    */
      31            0 :   ComputeTemperatureMapping(const tarch::la::Vector<dim, double>& meanVelocity,
      32              :                             coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      33            0 :       : _mdSolverInterface(mdSolverInterface), _meanVelocity(meanVelocity), _temperature(0.0), _particleCounter(0) {}
      34              : 
      35              :   /** Destructor */
      36            0 :   ~ComputeTemperatureMapping() {}
      37              : 
      38              :   /** sets the temperature and the particle counter to zero, before the
      39              :    * iteration process begins.
      40              :    */
      41            0 :   void beginCellIteration() {
      42            0 :     _temperature = 0.0;
      43            0 :     _particleCounter = 0;
      44              :   }
      45              : 
      46              :   /** computes the temperature in a linked cell, based on equilibrium
      47              :    * statistical mechanics.
      48              :    */
      49            0 :   void endCellIteration() {
      50            0 :     _temperature = _temperature * _mdSolverInterface->getMoleculeMass();
      51            0 :     if (_particleCounter != 0) {
      52            0 :       _temperature = _temperature / (dim * _mdSolverInterface->getKB() * _particleCounter);
      53              :     }
      54            0 :   }
      55              : 
      56              :   /** sums up the velocity fluctuation (from the mean flow velocity) of all
      57              :    *particles
      58              :    *    @param cell
      59              :    */
      60            0 :   void handleCell(LinkedCell& cell) {
      61            0 :     coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
      62            0 :     it->begin();
      63            0 :     while (it->continueIteration()) {
      64            0 :       const coupling::interface::Molecule<dim>& wrapper(it->getConst());
      65            0 :       _temperature += tarch::la::dot((wrapper.getVelocity() - _meanVelocity), (wrapper.getVelocity() - _meanVelocity));
      66            0 :       _particleCounter++;
      67              : 
      68            0 :       it->next();
      69              :     }
      70            0 :     delete it;
      71            0 :   }
      72              : 
      73              :   /** returns the temperature inside a linked cell
      74              :    *    @return _temperature
      75              :    */
      76            0 :   double getTemperature() const { return _temperature; }
      77              : 
      78              : private:
      79              :   coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
      80              :   const tarch::la::Vector<dim, double> _meanVelocity;
      81              :   double _temperature;
      82              :   unsigned int _particleCounter;
      83              : };
      84              : #endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_COMPUTETEMPERATUREMAPPING_H_