Geant4  10.02.p02
G4MoleculeTable.hh
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26 // Author: Mathieu Karamitros, kara@cenbg.in2p3.fr
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28 // The code is developed in the framework of the ESA AO7146
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30 // We would be very happy hearing from you, send us your feedback! :)
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32 // In order for Geant4-DNA to be maintained and still open-source,
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35 // in addition to the general paper on Geant4-DNA:
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37 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
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39 // we would be very happy if you could please also cite the following
40 // reference papers on chemistry:
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42 // J. Comput. Phys. 274 (2014) 841-882
43 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508
44 
45 #ifndef G4MOLECULETABLE_HH_
46 #define G4MOLECULETABLE_HH_
47 
48 #include "globals.hh"
49 #include "G4MoleculeIterator.hh"
50 #include "G4ElectronOccupancy.hh"
51 
54 
57 
59 {
60 public:
61  static G4MoleculeTable* Instance();
63  virtual ~G4MoleculeTable();
64 
65  //____________________________________________________________________________
66  // The methods below enable to create G4MoleculeDefinition &
67  // G4MolecularConfiguration with a user identifier so that they can be retrieved
68  // from this molecule table
69  //
70 
71  //____________________________________________________________________________
72 
74  double diffusion_coefficient);
75 
76  //____________________________________________________________________________
77 
79  CreateConfiguration(const G4String& userIdentifier,
80  const G4MoleculeDefinition* molDef,
81  const G4String& configurationLabel,
82  const G4ElectronOccupancy& eOcc);
83 
85  CreateConfiguration(const G4String& userIdentifier,
87  int charge,
88  double diffusion_coefficient = -1);
89 
91  CreateConfiguration(const G4String& userIdentifier,
93 
95  CreateConfiguration(const G4String& userIdentifier,
97  const G4String& configurationLabel,
98  int charge = 0);
99 
100  //____________________________________________________________________________
101 
103  bool mustExist = true);
104 
106  bool mustExist = true);
108 
109  //____________________________________________________________________________
110 
113  void Finalize();
114  //____________________________________________________________________________
115 
117  {
119  }
120 
122 
124 
126 
127 protected:
128  G4MoleculeTable();
129 
131  typedef std::map<G4String, G4MoleculeDefinition*> MoleculeDefTable;
132 
133  MoleculeDefTable fMoleculeDefTable;
134 };
135 
136 #endif /* G4MOLECULETABLE_HH_ */
G4MoleculeIterator< G4MoleculeDefinition > G4MoleculeDefinitionIterator
The pointer G4MolecularConfiguration will be shared by all the molecules having the same molecule def...
void Insert(G4MoleculeDefinition *)
G4MoleculeDefinition * GetMoleculeDefinition(const G4String &, bool mustExist=true)
void Finalize(G4MoleculeDefinition *)
int G4int
Definition: G4Types.hh:78
static G4MoleculeTable * Instance()
static G4MoleculeTable * fpgMoleculeTable
G4ConfigurationIterator GetConfigurationIterator()
G4MolecularConfiguration * CreateConfiguration(const G4String &userIdentifier, const G4MoleculeDefinition *molDef, const G4String &configurationLabel, const G4ElectronOccupancy &eOcc)
int GetNumberOfDefinedSpecies()
G4MoleculeDefinitionIterator GetDefintionIterator()
std::map< G4String, G4MoleculeDefinition * > MoleculeDefTable
static G4MoleculeTable * GetMoleculeTable()
MoleculeDefTable fMoleculeDefTable
void PrepareMolecularConfiguration()
virtual ~G4MoleculeTable()
G4MoleculeIterator< G4MolecularConfiguration > G4ConfigurationIterator
G4MoleculeDefinition * CreateMoleculeDefinition(const G4String &userIdentifier, double diffusion_coefficient)
G4MolecularConfiguration * GetConfiguration(const G4String &, bool mustExist=true)