| Geant4 Cross Reference |
1 //
2 // ********************************************************************
3 // * License and Disclaimer *
4 // * *
5 // * The Geant4 software is copyright of the Copyright Holders of *
6 // * the Geant4 Collaboration. It is provided under the terms and *
7 // * conditions of the Geant4 Software License, included in the file *
8 // * LICENSE and available at http://cern.ch/geant4/license . These *
9 // * include a list of copyright holders. *
10 // * *
11 // * Neither the authors of this software system, nor their employing *
12 // * institutes,nor the agencies providing financial support for this *
13 // * work make any representation or warranty, express or implied, *
14 // * regarding this software system or assume any liability for its *
15 // * use. Please see the license in the file LICENSE and URL above *
16 // * for the full disclaimer and the limitation of liability. *
17 // * *
18 // * This code implementation is the result of the scientific and *
19 // * technical work of the GEANT4 collaboration. *
20 // * By using, copying, modifying or distributing the software (or *
21 // * any work based on the software) you agree to acknowledge its *
22 // * use in resulting scientific publications, and indicate your *
23 // * acceptance of all terms of the Geant4 Software license. *
24 // ********************************************************************
25 //
26 // Contact: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr)
27 //
28 // WARNING : This class is released as a prototype.
29 // It might strongly evolve or even disapear in the next releases.
30 //
31 // ----------------------------------------------------------------------
32 // GEANT 4 class implementation file
33 //
34 // 21 Oct 2009 first implementation by A. Mantero and M.Karamitros
35 // Based on prototype of A.Mantero
36 // **********************************************************************
37 //
38 // Author: Mathieu Karamitros
39
40 // The code is developed in the framework of the ESA AO7146
41 //
42 // We would be very happy hearing from you, send us your feedback! :)
43 //
44 // In order for Geant4-DNA to be maintained and still open-source,
45 // article citations are crucial.
46 // If you use Geant4-DNA chemistry and you publish papers about your software,
47 // in addition to the general paper on Geant4-DNA:
48 //
49 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
50 //
51 // we would be very happy if you could please also cite the following
52 // reference papers on chemistry:
53 //
54 // J. Comput. Phys. 274 (2014) 841-882
55 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508
56
57 #ifndef G4MoleculeDefinition_h
58 #define G4MoleculeDefinition_h 1
59
60 #include "globals.hh"
61 #include "G4ParticleDefinition.hh"
62 #include "G4ios.hh"
63 #include "G4ElectronOccupancy.hh"
64 #include "G4MolecularDissociationTable.hh"
65 #include "G4MolecularDissociationChannel.hh"
66 #include "G4FakeParticleID.hh"
67
68 class G4MolecularDissociationChannel;
69 class G4MolecularDissociationTable;
70 class G4MolecularConfiguration;
71
72 // -----------------------------------------------------------------------------
73 // ### MoleculeDefinition ###
74 // -----------------------------------------------------------------------------
75
76 class G4MoleculeDefinition: public G4ParticleDefinition
77 {
78 public:
79 G4MoleculeDefinition(const G4String& name,
80 G4double mass,
81 G4double diffCoeff,
82 G4int charge = 0,
83 G4int electronicLevels = 0,
84 G4double radius = -1,
85 G4int atomsNumber = -1,
86 G4double lifetime = -1,
87 const G4String& aType = "",
88 G4FakeParticleID ID = G4FakeParticleID::Create());
89
90 ~G4MoleculeDefinition() override;
91
92 G4MoleculeDefinition(const G4MoleculeDefinition&) = delete;
93 G4MoleculeDefinition& operator=(const G4MoleculeDefinition&) = delete;
94
95 // Set the electronic configuration at ground level
96 void SetLevelOccupation(G4int,
97 G4int eNb = 2);
98 // set the occupation(0(def), 1 or 2) of the level specified
99 //(levels numbering starts from 0)
100
101 //methods to set/get diffusion properties
102 inline void SetDiffusionCoefficient(G4double);
103 inline G4double GetDiffusionCoefficient() const;
104
105 inline void SetAtomsNumber(G4int);
106 inline G4int GetAtomsNumber() const;
107
108 inline void SetVanDerVaalsRadius(G4double);
109 inline G4double GetVanDerVaalsRadius() const;
110
111 //____________________________________________________________________________
112 // Create more molecular configurations for this molecule definition
113 // Other ways : through G4MolecularTable
114
115 // Note: the userID of the created molecule configuration will be:
116 // MoleculeDefinationName_excitedStateLabel
117 G4MolecularConfiguration*
118 NewConfiguration(const G4String& excitedStateLabel);
119
120 G4MolecularConfiguration*
121 NewConfigurationWithElectronOccupancy(const G4String& excitedStateLabel,
122 const G4ElectronOccupancy&,
123 double decayTime = 0.);
124
125 G4MolecularConfiguration*
126 GetConfigurationWithLabel(const G4String& molecularConfLabel);
127
128 //____________________________________________________________________________
129 // Build the decay table
130 // Version 1
131
132 void AddDecayChannel(const G4MolecularConfiguration* molConf,
133 const G4MolecularDissociationChannel* channel);
134
135 // Version 2
136
137 void AddDecayChannel(const G4String& molecularConfLabel,
138 const G4MolecularDissociationChannel* channel);
139
140 //____________________________________________________________________________
141 // "Get" methods related to decay
142
143 const std::vector<const G4MolecularDissociationChannel*>*
144 GetDecayChannels(const G4MolecularConfiguration*) const;
145 const std::vector<const G4MolecularDissociationChannel*>*
146 GetDecayChannels(const G4String&) const;
147
148 inline const G4MolecularDissociationTable* GetDecayTable() const;
149 inline G4MolecularDissociationTable* GetDecayTable();
150 inline G4double GetDecayTime() const;
151
152 //____________________________________________________________________________
153 // General "Get" methods
154 inline const G4ElectronOccupancy* GetGroundStateElectronOccupancy() const;
155 inline G4int GetCharge() const;
156 inline const G4String& GetName() const;
157 inline G4double GetMass() const;
158 inline const G4String& GetType() const;
159 inline G4int GetNbElectrons() const;
160 inline G4int GetNbMolecularShells() const;
161
162 inline const G4String& GetFormatedName() const
163 {
164 return fFormatedName;
165 }
166
167 //____________________________________________________________________________
168 inline void SetFormatedName(const G4String& name)
169 {
170 fFormatedName = name;
171 }
172
173 void Finalize();
174
175 static G4MoleculeDefinition* Load(std::istream&);
176 void Serialize(std::ostream&);
177
178 protected:
179 G4MoleculeDefinition();
180
181 private:
182 G4int fCharge;
183
184 // Diffusion Coefficient in one medium only
185 // Note : For the time being, we will consider only one diffusion
186 // coefficient for the all simulation => diffusion in one medium only
187 // If the user needs to use the diffusion in different materials,
188 // she/he should contact the developers/maintainers of this package
189 G4double fDiffusionCoefficient;
190
191 G4int fAtomsNb;
192 G4double fVanDerVaalsRadius;
193
194 G4String fFormatedName;
195
196 G4ElectronOccupancy* fElectronOccupancy;
197 G4MolecularDissociationTable* fDecayTable;
198 };
199
200 inline void G4MoleculeDefinition::SetDiffusionCoefficient(G4double value)
201 {
202 fDiffusionCoefficient = value;
203 }
204
205 inline G4double G4MoleculeDefinition::GetDiffusionCoefficient() const
206 {
207 return fDiffusionCoefficient;
208 }
209
210 inline G4int G4MoleculeDefinition::GetCharge() const
211 {
212 return fCharge;
213 }
214
215 inline G4double G4MoleculeDefinition::GetDecayTime() const
216 {
217 return GetPDGLifeTime();
218 }
219
220 inline void G4MoleculeDefinition::SetAtomsNumber(G4int val)
221 {
222 fAtomsNb = val;
223 }
224
225 inline G4int G4MoleculeDefinition::GetAtomsNumber() const
226 {
227 return fAtomsNb;
228 }
229
230 inline void G4MoleculeDefinition::SetVanDerVaalsRadius(G4double val)
231 {
232 fVanDerVaalsRadius = val;
233 }
234
235 inline G4double G4MoleculeDefinition::GetVanDerVaalsRadius() const
236 {
237 return fVanDerVaalsRadius;
238 }
239
240 inline const G4ElectronOccupancy* G4MoleculeDefinition::GetGroundStateElectronOccupancy() const
241 {
242 return fElectronOccupancy;
243 }
244
245 inline const G4String& G4MoleculeDefinition::GetName() const
246 {
247
248 return GetParticleName();
249 }
250
251 inline G4double G4MoleculeDefinition::GetMass() const
252 {
253 return GetPDGMass();
254 }
255
256 inline const G4String& G4MoleculeDefinition::GetType() const
257 {
258 return GetParticleSubType();
259 }
260
261 inline G4int G4MoleculeDefinition::GetNbElectrons() const
262 {
263 if (fElectronOccupancy != nullptr)
264 {
265 return fElectronOccupancy->GetTotalOccupancy();
266 }
267
268 return 0;
269 // return fNbOfElectrons;
270 }
271
272 inline G4int G4MoleculeDefinition::GetNbMolecularShells() const
273 {
274 if (fElectronOccupancy != nullptr)
275 {
276 return fElectronOccupancy->GetSizeOfOrbit();
277 }
278
279 return 0;
280 }
281
282 inline const G4MolecularDissociationTable* G4MoleculeDefinition::GetDecayTable() const
283 {
284 return fDecayTable;
285 }
286
287 inline G4MolecularDissociationTable* G4MoleculeDefinition::GetDecayTable()
288 {
289 return fDecayTable;
290 }
291 #endif
292
293