DeleteParticleMapping.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_DELETEPARTICLEMAPPING_H_
#define _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_DELETEPARTICLEMAPPING_H_
 
#include "coupling/datastructures/Molecule.h"
#include "coupling/interface/MDSolverInterface.h"
#include "coupling/interface/Molecule.h"
#include <iostream>
 
namespace coupling {
namespace cellmappings {
template <class LinkedCell, unsigned int dim> class DeleteParticleMapping;
}
} // namespace coupling

template <class LinkedCell, unsigned int dim> class coupling::cellmappings::DeleteParticleMapping {
public:
  DeleteParticleMapping(const unsigned int& particle, coupling::interface::MDSolverInterface<LinkedCell, dim>* const mdSolverInterface)
      : _mdSolverInterface(mdSolverInterface), _particle(particle), _particleCounter(0),
        _deletedMoleculeCopy(tarch::la::Vector<dim, double>(0.0), tarch::la::Vector<dim, double>(0.0), tarch::la::Vector<dim, double>(0.0), 0.0) {}

  ~DeleteParticleMapping() {}

  void beginCellIteration() { _particleCounter = 0; }

  void endCellIteration() {}

  void handleCell(LinkedCell& cell) {
    // return, if we already deleted the respective particle
    if (_particleCounter > _particle) {
      return;
    }
 
    // otherwise: loop over particles
    coupling::interface::MoleculeIterator<LinkedCell, dim>* it = _mdSolverInterface->getMoleculeIterator(cell);
    it->begin();
    while (it->continueIteration()) {
      // if we reached the respective particle, delete it
      if (_particleCounter == _particle) {
        const coupling::interface::Molecule<dim>& myMolecule(it->getConst());
 
        // save copy of particle
        const tarch::la::Vector<dim, double> position = myMolecule.getPosition();
        const tarch::la::Vector<dim, double> velocity = myMolecule.getVelocity();
        const tarch::la::Vector<dim, double> force = myMolecule.getForce();
        const double potentialEnergy = myMolecule.getPotentialEnergy();
        _deletedMoleculeCopy = coupling::datastructures::Molecule<dim>(position, velocity, force, potentialEnergy);
 
        // delete molecule from MD simulation
        _mdSolverInterface->deleteMoleculeFromMDSimulation(myMolecule, cell);
        _particleCounter++;
        break;
      }
      _particleCounter++;
 
      it->next();
    }
    delete it;
  }

  coupling::datastructures::Molecule<dim> getDeletedMolecule() const { return _deletedMoleculeCopy; }
 
private:
  coupling::interface::MDSolverInterface<LinkedCell, dim>* const _mdSolverInterface;
  const unsigned int _particle;
  unsigned int _particleCounter;
  coupling::datastructures::Molecule<dim> _deletedMoleculeCopy;
};
#endif // _MOLECULARDYNAMICS_COUPLING_CELLMAPPINGS_DELETEPARTICLEMAPPING_H_