VTKMoleculeWriterImplementation.h

/*
 * VTKMoleculeWriterImplementation.h
 *
 * @Date: 25.08.2010
 * @Author: Wolfgang Eckhardt
 */
 
#ifndef VTKMOLECULEWRITERIMPLEMENTATION_H_
#define VTKMOLECULEWRITERIMPLEMENTATION_H_
 
 
#include <string>
#include <vector>
 
#include "molecules/MoleculeForwardDeclaration.h"
class VTKFile_t;
 
class VTKMoleculeWriterImplementation {
 
private:
 
    VTKFile_t* _vtkFile;
 
    VTKFile_t* _parallelVTKFile;
 
    unsigned int _numMoleculesPlotted;
 
    int _rank;
 
    bool _plotCenters;
 
    enum CenterType { Charge = 1, LJ = 2, Dipole = 3, Quadrupole = 4};
 
    void plotCenter(Molecule& molecule, int centerID, CenterType centerType);
 
public:
 
    VTKMoleculeWriterImplementation(int rank, bool plotCenters = false);
    virtual ~~VTKMoleculeWriterImplementation();
 
    void initializeVTKFile();
 
    void plotMolecule(Molecule& molecule);
    void writeVTKFile(const std::string& fileName);
 
    void initializeParallelVTKFile(const std::vector<std::string>& fileNames);
 
 
    void writeParallelVTKFile(const std::string& fileName);
 
    bool isVTKFileInitialized();
 
    bool isParallelVTKFileInitialized();
 
    unsigned int getNumMoleculesPlotted();
};
 
#endif /* VTKMOLECULEWRITERIMPLEMENTATION_H_ */