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G4MoleculeDefinition.hh
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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. *
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14 // * regarding this software system or assume any liability for its *
15 // * use. Please see the license in the file LICENSE and URL above *
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17 // * *
18 // * This code implementation is the result of the scientific and *
19 // * technical work of the GEANT4 collaboration. *
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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  G4String aType = "",
88  G4FakeParticleID ID = G4FakeParticleID::Create());
89 
90  virtual ~G4MoleculeDefinition();
91 
92  // Set the electronic configuration at ground level
93  void SetLevelOccupation(G4int,
94  G4int eNb = 2);
95  // set the occupation(0(def), 1 or 2) of the level specified
96  //(levels numbering starts from 0)
97 
98  //methods to set/get diffusion properties
99  inline void SetDiffusionCoefficient(G4double);
100  inline G4double GetDiffusionCoefficient() const;
101 
102  inline void SetAtomsNumber(G4int);
103  inline G4int GetAtomsNumber() const;
104 
105  inline void SetVanDerVaalsRadius(G4double);
106  inline G4double GetVanDerVaalsRadius() const;
107 
108  //____________________________________________________________________________
109  // Create more molecular configurations for this molecule definition
110  // Other ways : through G4MolecularTable
111 
112  // Note: the userID of the created molecule configuration will be:
113  // MoleculeDefinationName_excitedStateLabel
114  G4MolecularConfiguration*
115  NewConfiguration(const G4String& excitedStateLabel);
116 
117  G4MolecularConfiguration*
118  NewConfigurationWithElectronOccupancy(const G4String& excitedStateLabel,
119  const G4ElectronOccupancy&,
120  double decayTime = 0.);
121 
122  G4MolecularConfiguration*
123  GetConfigurationWithLabel(const G4String& molecularConfLabel);
124 
125  //____________________________________________________________________________
126  // Build the decay table
127  // Version 1
128 
129  void AddDecayChannel(const G4MolecularConfiguration* molConf,
130  const G4MolecularDissociationChannel* channel);
131 
132  // Version 2
133 
134  void AddDecayChannel(const G4String& molecularConfLabel,
135  const G4MolecularDissociationChannel* channel);
136 
137  //____________________________________________________________________________
138  // "Get" methods related to decay
139 
140  const std::vector<const G4MolecularDissociationChannel*>*
141  GetDecayChannels(const G4MolecularConfiguration*) const;
142  const std::vector<const G4MolecularDissociationChannel*>*
143  GetDecayChannels(const G4String&) const;
144 
145  inline const G4MolecularDissociationTable* GetDecayTable() const;
146  inline G4MolecularDissociationTable* GetDecayTable();
147  inline G4double GetDecayTime() const;
148 
149  //____________________________________________________________________________
150  // General "Get" methods
151  inline const G4ElectronOccupancy* GetGroundStateElectronOccupancy() const;
152  inline G4int GetCharge() const;
153  inline const G4String& GetName() const;
154  inline G4double GetMass() const;
155  inline const G4String& GetType() const;
156  inline G4int GetNbElectrons() const;
157  inline G4int GetNbMolecularShells() const;
158 
159  inline const G4String& GetFormatedName() const
160  {
161  return fFormatedName;
162  }
163 
164  //____________________________________________________________________________
165  inline void SetFormatedName(const G4String& name)
166  {
167  fFormatedName = name;
168  }
169 
170  void Finalize();
171 
172  static G4MoleculeDefinition* Load(std::istream&);
173  void Serialize(std::ostream&);
174 
175 protected:
176  G4MoleculeDefinition();
177  G4MoleculeDefinition(const G4MoleculeDefinition&);
178 
179 private:
180  const G4MoleculeDefinition & operator=(const G4MoleculeDefinition &right);
181 
182 private:
183  G4int fCharge;
184 
185  // Diffusion Coefficient in one medium only
186  // Note : For the time being, we will consider only one diffusion
187  // coefficient for the all simulation => diffusion in one medium only
188  // If the user needs to use the diffusion in different materials,
189  // she/he should contact the developers/maintainers of this package
190  G4double fDiffusionCoefficient;
191 
192  G4int fAtomsNb;
193  G4double fVanDerVaalsRadius;
194 
195  G4String fFormatedName;
196 
197  G4ElectronOccupancy* fElectronOccupancy;
198  G4MolecularDissociationTable* fDecayTable;
199 };
200 
201 inline void G4MoleculeDefinition::SetDiffusionCoefficient(G4double value)
202 {
203  fDiffusionCoefficient = value;
204 }
205 
206 inline G4double G4MoleculeDefinition::GetDiffusionCoefficient() const
207 {
208  return fDiffusionCoefficient;
209 }
210 
211 inline G4int G4MoleculeDefinition::GetCharge() const
212 {
213  return fCharge;
214 }
215 
216 inline G4double G4MoleculeDefinition::GetDecayTime() const
217 {
218  return GetPDGLifeTime();
219 }
220 
221 inline void G4MoleculeDefinition::SetAtomsNumber(G4int val)
222 {
223  fAtomsNb = val;
224 }
225 
226 inline G4int G4MoleculeDefinition::GetAtomsNumber() const
227 {
228  return fAtomsNb;
229 }
230 
231 inline void G4MoleculeDefinition::SetVanDerVaalsRadius(G4double val)
232 {
233  fVanDerVaalsRadius = val;
234 }
235 
236 inline G4double G4MoleculeDefinition::GetVanDerVaalsRadius() const
237 {
238  return fVanDerVaalsRadius;
239 }
240 
241 inline const G4ElectronOccupancy* G4MoleculeDefinition::GetGroundStateElectronOccupancy() const
242 {
243  return fElectronOccupancy;
244 }
245 
246 inline const G4String& G4MoleculeDefinition::GetName() const
247 {
248 
249  return GetParticleName();
250 }
251 
252 inline G4double G4MoleculeDefinition::GetMass() const
253 {
254  return GetPDGMass();
255 }
256 
257 inline const G4String& G4MoleculeDefinition::GetType() const
258 {
259  return GetParticleSubType();
260 }
261 
262 inline G4int G4MoleculeDefinition::GetNbElectrons() const
263 {
264  if (fElectronOccupancy)
265  {
266  return fElectronOccupancy->GetTotalOccupancy();
267  }
268 
269  return 0;
270  // return fNbOfElectrons;
271 }
272 
273 inline G4int G4MoleculeDefinition::GetNbMolecularShells() const
274 {
275  if (fElectronOccupancy)
276  {
277  return fElectronOccupancy->GetSizeOfOrbit();
278  }
279 
280  return 0;
281 }
282 
283 inline const G4MolecularDissociationTable* G4MoleculeDefinition::GetDecayTable() const
284 {
285  return fDecayTable;
286 }
287 
288 inline G4MolecularDissociationTable* G4MoleculeDefinition::GetDecayTable()
289 {
290  return fDecayTable;
291 }
292 #endif
293