| Geant4 Cross Reference |
1 // 1
2 // *******************************************
3 // * License and Disclaimer
4 // *
5 // * The Geant4 software is copyright of th
6 // * the Geant4 Collaboration. It is provided
7 // * conditions of the Geant4 Software License
8 // * LICENSE and available at http://cern.ch/
9 // * include a list of copyright holders.
10 // *
11 // * Neither the authors of this software syst
12 // * institutes,nor the agencies providing fin
13 // * work make any representation or warran
14 // * regarding this software system or assum
15 // * use. Please see the license in the file
16 // * for the full disclaimer and the limitatio
17 // *
18 // * This code implementation is the result
19 // * technical work of the GEANT4 collaboratio
20 // * By using, copying, modifying or distri
21 // * any work based on the software) you ag
22 // * use in resulting scientific publicati
23 // * acceptance of all terms of the Geant4 Sof
24 // *******************************************
25 //
26 // Author: Mathieu Karamitros
27
28 // The code is developed in the framework of t
29 //
30 // We would be very happy hearing from you, se
31 //
32 // In order for Geant4-DNA to be maintained an
33 // article citations are crucial.
34 // If you use Geant4-DNA chemistry and you pub
35 // in addition to the general paper on Geant4-
36 //
37 // Int. J. Model. Simul. Sci. Comput. 1 (2010)
38 //
39 // we would be very happy if you could please
40 // reference papers on chemistry:
41 //
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
52 #include <memory>
53
54 class G4MoleculeDefinition;
55 class G4MolecularConfiguration;
56 class G4MoleculeTableMessenger;
57
58 using G4MoleculeDefinitionIterator = G4Molecul
59 using G4ConfigurationIterator = G4MoleculeIter
60
61 class G4MoleculeTable
62 {
63 public:
64 static G4MoleculeTable* Instance();
65 static G4MoleculeTable* GetMoleculeTable();
66 virtual ~G4MoleculeTable();
67
68 //__________________________________________
69 // The methods below enable to create G4Mole
70 // G4MolecularConfiguration with a user iden
71 // from this molecule table
72 //
73
74 //__________________________________________
75
76 G4MoleculeDefinition* CreateMoleculeDefiniti
77
78
79 //__________________________________________
80
81 G4MolecularConfiguration*
82 CreateConfiguration(const G4String& userIden
83 const G4MoleculeDefiniti
84 const G4String& configur
85 const G4ElectronOccupanc
86
87 G4MolecularConfiguration*
88 CreateConfiguration(const G4String& userIden
89 G4MoleculeDefinition*,
90 int charge,
91 double diffusion_coeffic
92
93 G4MolecularConfiguration*
94 CreateConfiguration(const G4String& userIden
95 G4MoleculeDefinition*);
96
97 G4MolecularConfiguration*
98 CreateConfiguration(const G4String& userIden
99 G4MoleculeDefinition*,
100 const G4String& configur
101 int charge = 0);
102
103 //__________________________________________
104
105 G4MoleculeDefinition* GetMoleculeDefinition(
106
107
108 G4MolecularConfiguration* GetConfiguration(c
109 b
110 G4MolecularConfiguration* GetConfiguration(G
111
112 //__________________________________________
113
114 void Insert(G4MoleculeDefinition*);
115 void Finalize(G4MoleculeDefinition*){}
116 void Finalize();
117 //__________________________________________
118
119 G4MoleculeDefinitionIterator GetDefintionIte
120 {
121 return G4MoleculeDefinitionIterator(this->
122 }
123
124 G4ConfigurationIterator GetConfigurationIter
125
126 void PrepareMolecularConfiguration();
127
128 int GetNumberOfDefinedSpecies();
129
130 protected:
131 G4MoleculeTable();
132
133 static G4MoleculeTable* fpgMoleculeTable;
134 using MoleculeDefTable = std::map<G4String,
135
136 MoleculeDefTable fMoleculeDefTable;
137 std::unique_ptr<G4MoleculeTableMessenger> fM
138
139 };
140
141 #endif /* G4MOLECULETABLE_HH_ */
142