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_VTKMOLECULEPLOTTER_H_
       6              : #define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_VTKMOLECULEPLOTTER_H_
       7              : 
       8              : #include "coupling/interface/MDSolverInterface.h"
       9              : #include "coupling/interface/Molecule.h"
      10              : #include <iostream>
      11              : #include <sstream>
      12              : 
      13              : namespace coupling {
      14              : namespace cellmappings {
      15              : template <class LinkedCell, unsigned int dim> class VTKMoleculePlotter;
      16              : }
      17              : } // namespace coupling
      18              : 
      19              : /**
      20              :  *      @brief This class writes molecule data to streams for .vtk file.
      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::VTKMoleculePlotter {
      26              : public:
      27              :   /** Constructor
      28              :    *    @param moleculeVelocities
      29              :    *    @param moleculePositions
      30              :    *    @param moleculePotentials
      31              :    *    @param appendFloatZeros
      32              :    *    @param mdSolverInterface
      33              :    */
      34            0 :   VTKMoleculePlotter(std::stringstream& moleculeVelocities, std::stringstream& moleculePositions, std::stringstream& moleculePotentials,
      35              :                      const std::string& appendFloatZeros, coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      36            0 :       : _mdSolverInterface(mdSolverInterface), _moleculeVelocities(moleculeVelocities), _moleculePositions(moleculePositions),
      37            0 :         _moleculePotentials(moleculePotentials), _appendFloatZeros(appendFloatZeros), _particleCounter(0) {}
      38              : 
      39              :   /** Destructor */
      40            0 :   ~VTKMoleculePlotter() {}
      41              : 
      42              :   /** sets the particle counter to zero, before the iteration process begins.
      43              :    */
      44            0 :   void beginCellIteration() { _particleCounter = 0; }
      45              : 
      46              :   /** empty function
      47              :    */
      48              :   void endCellIteration() {}
      49              : 
      50              :   /** writes molecule data to the corresponding stringstreams.
      51              :    *    @param cell
      52              :    */
      53            0 :   void handleCell(LinkedCell& cell) {
      54            0 :     coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
      55            0 :     it->begin();
      56            0 :     while (it->continueIteration()) {
      57            0 :       const coupling::interface::Molecule<dim>& wrapper(it->getConst());
      58            0 :       const tarch::la::Vector<dim, double> position = wrapper.getPosition();
      59            0 :       const tarch::la::Vector<dim, double> velocity = wrapper.getVelocity();
      60              :       // std::cout << "Touch molecule " << position << std::endl;
      61            0 :       for (unsigned int d = 0; d < dim; d++) {
      62            0 :         _moleculePositions << position[d] << " ";
      63            0 :         _moleculeVelocities << velocity[d] << " ";
      64              :       }
      65            0 :       _moleculePositions << _appendFloatZeros << std::endl;
      66            0 :       _moleculeVelocities << _appendFloatZeros << std::endl;
      67            0 :       _moleculePotentials << wrapper.getPotentialEnergy() << std::endl;
      68              : 
      69            0 :       _particleCounter++;
      70            0 :       it->next();
      71              :     }
      72            0 :     delete it;
      73            0 :   }
      74              : 
      75              :   /** returns number if the particles
      76              :    *    @return _particleCounter
      77              :    */
      78              :   const unsigned int& getParticleCounter() const { return _particleCounter; }
      79              : 
      80              : private:
      81              :   coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
      82              :   std::stringstream& _moleculeVelocities;
      83              :   std::stringstream& _moleculePositions;
      84              :   std::stringstream& _moleculePotentials;
      85              :   const std::string& _appendFloatZeros;
      86              :   unsigned int _particleCounter;
      87              : };
      88              : #endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_VTKMOLECULEPLOTTER_H_