VTKMoleculePlotter.h

// Copyright (C) 2015 Technische Universitaet Muenchen
// This file is part of the Mamico project. For conditions of distribution
// and use, please see the copyright notice in Mamico's main folder, or at
// www5.in.tum.de/mamico
#ifndef _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_VTKMOLECULEPLOTTER_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_VTKMOLECULEPLOTTER_H_
 
#include "coupling/interface/MDSolverInterface.h"
#include "coupling/interface/Molecule.h"
#include <iostream>
#include <sstream>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class VTKMoleculePlotter;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::VTKMoleculePlotter {
public:
  VTKMoleculePlotter(std::stringstream& moleculeVelocities, std::stringstream& moleculePositions, std::stringstream& moleculePotentials,
                     const std::string& appendFloatZeros, coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _moleculeVelocities(moleculeVelocities), _moleculePositions(moleculePositions),
        _moleculePotentials(moleculePotentials), _appendFloatZeros(appendFloatZeros), _particleCounter(0) {}

  ~VTKMoleculePlotter() {}

  void beginCellIteration() { _particleCounter = 0; }

  void endCellIteration() {}

  void handleCell(LinkedCell& cell) {
    coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
    it->begin();
    while (it->continueIteration()) {
      const coupling::interface::Molecule<dim>& wrapper(it->getConst());
      const tarch::la::Vector<dim, double> position = wrapper.getPosition();
      const tarch::la::Vector<dim, double> velocity = wrapper.getVelocity();
      // std::cout << "Touch molecule " << position << std::endl;
      for (unsigned int d = 0; d < dim; d++) {
        _moleculePositions << position[d] << " ";
        _moleculeVelocities << velocity[d] << " ";
      }
      _moleculePositions << _appendFloatZeros << std::endl;
      _moleculeVelocities << _appendFloatZeros << std::endl;
      _moleculePotentials << wrapper.getPotentialEnergy() << std::endl;
 
      _particleCounter++;
      it->next();
    }
    delete it;
  }

  const unsigned int& getParticleCounter() const { return _particleCounter; }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  std::stringstream& _moleculeVelocities;
  std::stringstream& _moleculePositions;
  std::stringstream& _moleculePotentials;
  const std::string& _appendFloatZeros;
  unsigned int _particleCounter;
};
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_VTKMOLECULEPLOTTER_H_