G4MoleculeTable.hh

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// Author: Mathieu Karamitros, kara@cenbg.in2p3.fr

// The code is developed in the framework of the ESA AO7146
//
// We would be very happy hearing from you, send us your feedback! :)
//
// In order for Geant4-DNA to be maintained and still open-source,
// article citations are crucial. 
// If you use Geant4-DNA chemistry and you publish papers about your software, 
// in addition to the general paper on Geant4-DNA:
//
// Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
//
// we would be very happy if you could please also cite the following
// reference papers on chemistry:
//
// J. Comput. Phys. 274 (2014) 841-882
// Prog. Nucl. Sci. Tec. 2 (2011) 503-508 

#ifndef G4MOLECULETABLE_HH_
#define G4MOLECULETABLE_HH_

#include "G4MoleculeDefinition.hh"
#include "G4Molecule.hh"
#include "G4MoleculeIterator.hh"

typedef G4MoleculeIterator<G4MoleculeDefinition> G4MoleculeDefinitionIterator;
typedef G4MoleculeIterator<G4Molecule> G4MoleculeModelIterator;

class G4MoleculeTable
{
public:
  static G4MoleculeTable* Instance();
  static G4MoleculeTable* GetMoleculeTable();
  virtual ~G4MoleculeTable();

  G4MoleculeDefinition* CreateMoleculeDefinition(const G4String&,
                                                 double diffusion_coefficient);
  G4Molecule* CreateMoleculeModel(const G4String&,
                                  G4MoleculeDefinition*,
                                  int charge,
                                  double diffusion_coefficient = -1);
  G4Molecule* CreateMoleculeModel(const G4String&, G4MoleculeDefinition*);

  void RecordMoleculeModel(const G4String& name, G4Molecule*);

  G4MoleculeDefinition* GetMoleculeDefinition(const G4String&, bool mustExist = true);
  G4Molecule* GetMoleculeModel(const G4String&, bool mustExist = true);
  G4Molecule* GetMoleculeModel(G4int id);

  void Insert(G4MoleculeDefinition*);
  G4MoleculeDefinitionIterator GetDefintionIterator()
  {
    return G4MoleculeDefinitionIterator(this->fMoleculeDefTable);
  }

  G4MoleculeModelIterator GetModelIterator()
  {
    return G4MoleculeModelIterator(this->fMoleculeTable);
  }

protected:
  G4MoleculeTable();

  static G4MoleculeTable* fpgMoleculeTable;
  typedef std::map<G4String, G4MoleculeDefinition*> MoleculeDefTable;
  typedef std::map<G4String, G4Molecule*> MoleculeTable;
  typedef std::map<G4int, G4Molecule*> MoleculeTablePerID;
  // TODO: replace with sets

  MoleculeDefTable fMoleculeDefTable;
  MoleculeTable fMoleculeTable;
  MoleculeTablePerID fMoleculeTablePerID;
};

#endif /* G4MOLECULETABLE_HH_ */