| Geant4 Cross Reference |
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24 // 24 //
25 // 25 //
26 // ------------------------------------------- 26 // ---------------------------------------------------------------------
27 // GEANT 4 class header file 27 // GEANT 4 class header file
28 // 28 //
29 // History: first implementation, based on G4 29 // History: first implementation, based on G4DynamicParticle
30 // New dependency : G4VUserTrackInfo 30 // New dependency : G4VUserTrackInformation
31 // 31 //
32 // ---------------- G4Molecule --------- 32 // ---------------- G4Molecule ----------------
33 // first design&implementation by Alfonso 33 // first design&implementation by Alfonso Mantero, 7 Apr 2009
34 // New developments Alfonso Mantero & Mat 34 // New developments Alfonso Mantero & Mathieu Karamitros
35 // Oct/Nov 2009 Class Name changed to G4M 35 // Oct/Nov 2009 Class Name changed to G4Molecule
36 // Removed dependency from G 36 // Removed dependency from G4DynamicParticle
37 // New constructors : 37 // New constructors :
38 // copy constructor 38 // copy constructor
39 // direct ionized/excited m 39 // direct ionized/excited molecule
40 // New methods : 40 // New methods :
41 // Get : name,atoms' number 41 // Get : name,atoms' number,nb electrons,decayChannel
42 // PrintState //To get the 42 // PrintState //To get the electronic level and the
43 // correspondi 43 // corresponding name of the excitation
44 // Kinematic : 44 // Kinematic :
45 // BuildTrack,GetKineticEne 45 // BuildTrack,GetKineticEnergy,GetDiffusionVelocity
46 // Change the way dynCharge 46 // Change the way dynCharge and eNb is calculated
47 // ------------------------------------------- 47 // ---------------------------------------------------------------------
48 48
49 #include "G4Molecule.hh" 49 #include "G4Molecule.hh"
50 #include "G4MolecularConfiguration.hh" 50 #include "G4MolecularConfiguration.hh"
51 #include "Randomize.hh" 51 #include "Randomize.hh"
52 #include "G4PhysicalConstants.hh" 52 #include "G4PhysicalConstants.hh"
53 #include "G4SystemOfUnits.hh" 53 #include "G4SystemOfUnits.hh"
54 #include "G4Track.hh" 54 #include "G4Track.hh"
55 #include "G4VMoleculeCounter.hh" 55 #include "G4VMoleculeCounter.hh"
56 56
57 using namespace std; 57 using namespace std;
58 58
59 G4Allocator<G4Molecule>*& aMoleculeAllocator() 59 G4Allocator<G4Molecule>*& aMoleculeAllocator()
60 { 60 {
61 G4ThreadLocalStatic G4Allocator<G4Molecule 61 G4ThreadLocalStatic G4Allocator<G4Molecule>* _instance = nullptr;
62 return _instance; 62 return _instance;
63 } 63 }
64 64
65 //____________________________________________ 65 //______________________________________________________________________________
66 66
67 template<> 67 template<>
68 G4KDNode<G4Molecule>::~G4KDNode() { 68 G4KDNode<G4Molecule>::~G4KDNode() {
69 fPoint->SetNode(nullptr); 69 fPoint->SetNode(nullptr);
70 } 70 }
71 71
72 //____________________________________________ 72 //______________________________________________________________________________
73 73
74 G4Molecule* GetMolecule(const G4Track& track) 74 G4Molecule* GetMolecule(const G4Track& track)
75 { 75 {
76 return (G4Molecule*)(GetIT(track)); 76 return (G4Molecule*)(GetIT(track));
77 } 77 }
78 78
79 //____________________________________________ 79 //______________________________________________________________________________
80 80
81 G4Molecule* GetMolecule(const G4Track* track) 81 G4Molecule* GetMolecule(const G4Track* track)
82 { 82 {
83 return (G4Molecule*)(GetIT(track)); 83 return (G4Molecule*)(GetIT(track));
84 } 84 }
85 85
86 //____________________________________________ 86 //______________________________________________________________________________
87 87
88 G4Molecule* G4Molecule::GetMolecule(const G4Tr 88 G4Molecule* G4Molecule::GetMolecule(const G4Track* track)
89 { 89 {
90 return (G4Molecule*)(GetIT(track)); 90 return (G4Molecule*)(GetIT(track));
91 } 91 }
92 92
93 //____________________________________________ 93 //______________________________________________________________________________
94 94
95 void G4Molecule::Print() const 95 void G4Molecule::Print() const
96 { 96 {
97 G4cout << "The user track information is a 97 G4cout << "The user track information is a molecule" << G4endl;
98 } 98 }
99 99
100 //____________________________________________ 100 //______________________________________________________________________________
101 101
102 G4Molecule::G4Molecule(const G4Molecule& right 102 G4Molecule::G4Molecule(const G4Molecule& right)
103 : G4VUserTrackInformation("G4Molecule") 103 : G4VUserTrackInformation("G4Molecule")
104 , G4IT(right) 104 , G4IT(right)
105 { 105 {
106 fpMolecularConfiguration = right.fpMolecul 106 fpMolecularConfiguration = right.fpMolecularConfiguration;
107 } 107 }
108 108
109 //____________________________________________ 109 //______________________________________________________________________________
110 110
111 G4Molecule& G4Molecule::operator=(const G4Mole 111 G4Molecule& G4Molecule::operator=(const G4Molecule& right)
112 { 112 {
113 if (&right == this) return *this; 113 if (&right == this) return *this;
114 fpMolecularConfiguration = right.fpMolecul 114 fpMolecularConfiguration = right.fpMolecularConfiguration;
115 return *this; 115 return *this;
116 } 116 }
117 117
118 //____________________________________________ 118 //______________________________________________________________________________
119 119
120 G4bool G4Molecule::operator==(const G4Molecule 120 G4bool G4Molecule::operator==(const G4Molecule& right) const
121 { 121 {
122 return fpMolecularConfiguration == right.f 122 return fpMolecularConfiguration == right.fpMolecularConfiguration;
123 } 123 }
124 124
125 //____________________________________________ 125 //______________________________________________________________________________
126 126
127 G4bool G4Molecule::operator!=(const G4Molecule 127 G4bool G4Molecule::operator!=(const G4Molecule& right) const
128 { 128 {
129 return !(*this == right); 129 return !(*this == right);
130 } 130 }
131 131
132 //____________________________________________ 132 //______________________________________________________________________________
133 /** The two methods below are the most called 133 /** The two methods below are the most called of the simulation :
134 * compare molecules in the MoleculeStackMana 134 * compare molecules in the MoleculeStackManager or in
135 * the InteractionTable 135 * the InteractionTable
136 */ 136 */
137 137
138 G4bool G4Molecule::operator<(const G4Molecule& 138 G4bool G4Molecule::operator<(const G4Molecule& right) const
139 { 139 {
140 return fpMolecularConfiguration < right.fp 140 return fpMolecularConfiguration < right.fpMolecularConfiguration;
141 } 141 }
142 142
143 //____________________________________________ 143 //______________________________________________________________________________
144 144
145 G4Molecule::G4Molecule() 145 G4Molecule::G4Molecule()
146 : G4VUserTrackInformation("G4Molecule") 146 : G4VUserTrackInformation("G4Molecule")
147 { 147 {
148 fpMolecularConfiguration = nullptr; 148 fpMolecularConfiguration = nullptr;
149 } 149 }
150 150
151 //____________________________________________ 151 //______________________________________________________________________________
152 152
153 G4Molecule::~G4Molecule() 153 G4Molecule::~G4Molecule()
154 { 154 {
155 if (fpTrack != nullptr) 155 if (fpTrack != nullptr)
156 { 156 {
157 if (G4VMoleculeCounter::Instance()->In 157 if (G4VMoleculeCounter::Instance()->InUse())
158 { 158 {
159 G4VMoleculeCounter::Instance()-> 159 G4VMoleculeCounter::Instance()->
160 RemoveAMoleculeAtTime(fpMolecu 160 RemoveAMoleculeAtTime(fpMolecularConfiguration,
161 fpTrack- 161 fpTrack->GetGlobalTime(),
162 &(fpTrac 162 &(fpTrack->GetPosition()));
163 } 163 }
164 fpTrack = nullptr; 164 fpTrack = nullptr;
165 } 165 }
166 fpMolecularConfiguration = nullptr; 166 fpMolecularConfiguration = nullptr;
167 } 167 }
168 168
169 //____________________________________________ 169 //______________________________________________________________________________
170 /** Build a molecule at ground state according 170 /** Build a molecule at ground state according to a given
171 * G4MoleculeDefinition that can be obtained 171 * G4MoleculeDefinition that can be obtained from G4GenericMoleculeManager
172 */ 172 */
173 G4Molecule::G4Molecule(G4MoleculeDefinition* p 173 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition)
174 : G4VUserTrackInformation("G4Molecule") 174 : G4VUserTrackInformation("G4Molecule")
175 { 175 {
176 fpMolecularConfiguration = G4MolecularConf 176 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition);
177 } 177 }
178 178
179 //____________________________________________ 179 //______________________________________________________________________________
180 180
181 G4Molecule::G4Molecule(G4MoleculeDefinition* p 181 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, int charge)
182 { 182 {
183 fpMolecularConfiguration = G4MolecularConf 183 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition,
184 184 charge);
185 } 185 }
186 186
187 //____________________________________________ 187 //______________________________________________________________________________
188 /** Build a molecule at a specific excitation/ 188 /** Build a molecule at a specific excitation/ionisation state according
189 * to a ground state that can be obtained fro 189 * to a ground state that can be obtained from G4GenericMoleculeManager.
190 * Put 0 in the second option if this is a io 190 * Put 0 in the second option if this is a ionisation.
191 */ 191 */
192 G4Molecule::G4Molecule(G4MoleculeDefinition* p 192 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition,
193 G4int OrbitalToFree, 193 G4int OrbitalToFree,
194 G4int OrbitalToFill) 194 G4int OrbitalToFill)
195 : G4VUserTrackInformation("G4Molecule") 195 : G4VUserTrackInformation("G4Molecule")
196 { 196 {
197 if (pMoleculeDefinition->GetGroundStateEle 197 if (pMoleculeDefinition->GetGroundStateElectronOccupancy() != nullptr)
198 { 198 {
199 G4ElectronOccupancy dynElectronOccupan 199 G4ElectronOccupancy dynElectronOccupancy(*pMoleculeDefinition->GetGroundStateElectronOccupancy());
200 200
201 if (OrbitalToFill != 0) 201 if (OrbitalToFill != 0)
202 { 202 {
203 dynElectronOccupancy.RemoveElectro 203 dynElectronOccupancy.RemoveElectron(OrbitalToFree - 1, 1);
204 dynElectronOccupancy.AddElectron(O 204 dynElectronOccupancy.AddElectron(OrbitalToFill - 1, 1);
205 // dynElectronOccupancy.DumpInfo() 205 // dynElectronOccupancy.DumpInfo(); // DEBUG
206 } 206 }
207 207
208 if (OrbitalToFill == 0) 208 if (OrbitalToFill == 0)
209 { 209 {
210 dynElectronOccupancy.RemoveElectro 210 dynElectronOccupancy.RemoveElectron(OrbitalToFree - 1, 1);
211 // dynElectronOccupancy.DumpInfo() 211 // dynElectronOccupancy.DumpInfo(); // DEBUG
212 } 212 }
213 213
214 fpMolecularConfiguration = 214 fpMolecularConfiguration =
215 G4MolecularConfiguration::GetOrCre 215 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(
216 pMoleculeDefinition, dynElectr 216 pMoleculeDefinition, dynElectronOccupancy);
217 } 217 }
218 else 218 else
219 { 219 {
220 fpMolecularConfiguration = nullptr; 220 fpMolecularConfiguration = nullptr;
221 G4Exception( 221 G4Exception(
222 "G4Molecule::G4Molecule(G4Molecule 222 "G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, "
223 "G4int OrbitalToFree, G4int Orbita 223 "G4int OrbitalToFree, G4int OrbitalToFill)",
224 "G4Molecule_wrong_usage_of_constru 224 "G4Molecule_wrong_usage_of_constructor",
225 FatalErrorInArgument, 225 FatalErrorInArgument,
226 "If you want to use this construct 226 "If you want to use this constructor, the molecule definition has to be "
227 "first defined with electron occup 227 "first defined with electron occupancies");
228 } 228 }
229 } 229 }
230 230
231 //____________________________________________ 231 //______________________________________________________________________________
232 /** Specific builder for water molecules to be 232 /** Specific builder for water molecules to be used in Geant4-DNA,
233 * the last option Excitation is true if the m 233 * the last option Excitation is true if the molecule is excited, is
234 * false is the molecule is ionized. 234 * false is the molecule is ionized.
235 */ 235 */
236 G4Molecule::G4Molecule(G4MoleculeDefinition* p 236 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition,
237 G4int level, 237 G4int level,
238 G4bool excitation) 238 G4bool excitation)
239 : G4VUserTrackInformation("G4Molecule") 239 : G4VUserTrackInformation("G4Molecule")
240 { 240 {
241 if (pMoleculeDefinition->GetGroundStateEle 241 if (pMoleculeDefinition->GetGroundStateElectronOccupancy() != nullptr)
242 { 242 {
243 G4ElectronOccupancy dynElectronOccupan 243 G4ElectronOccupancy dynElectronOccupancy(*pMoleculeDefinition->GetGroundStateElectronOccupancy());
244 244
245 if (excitation) 245 if (excitation)
246 { 246 {
247 dynElectronOccupancy.RemoveElectro 247 dynElectronOccupancy.RemoveElectron(level, 1);
248 dynElectronOccupancy.AddElectron(5 248 dynElectronOccupancy.AddElectron(5, 1);
249 // dynElectronOccupancy.DumpInfo() 249 // dynElectronOccupancy.DumpInfo(); // DEBUG
250 } 250 }
251 else 251 else
252 { 252 {
253 dynElectronOccupancy.RemoveElectro 253 dynElectronOccupancy.RemoveElectron(level, 1);
254 // dynElectronOccupancy.DumpInfo() 254 // dynElectronOccupancy.DumpInfo(); // DEBUG
255 } 255 }
256 256
257 fpMolecularConfiguration = G4Molecular 257 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition,
258 dynElectronOccupancy); 258 dynElectronOccupancy);
259 } 259 }
260 else 260 else
261 { 261 {
262 fpMolecularConfiguration = nullptr; 262 fpMolecularConfiguration = nullptr;
263 G4Exception( 263 G4Exception(
264 "G4Molecule::G4Molecule(G4Molecule 264 "G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, "
265 "G4int OrbitalToFree, G4int Orbita 265 "G4int OrbitalToFree, G4int OrbitalToFill)",
266 "G4Molecule_wrong_usage_of_constru 266 "G4Molecule_wrong_usage_of_constructor",
267 FatalErrorInArgument, 267 FatalErrorInArgument,
268 "If you want to use this construct 268 "If you want to use this constructor, the molecule definition has to be "
269 "first defined with electron occup 269 "first defined with electron occupancies");
270 } 270 }
271 } 271 }
272 272
273 //____________________________________________ 273 //______________________________________________________________________________
274 274
275 G4Molecule::G4Molecule(const G4MolecularConfig 275 G4Molecule::G4Molecule(const G4MolecularConfiguration* pMolecularConfiguration)
276 { 276 {
277 fpMolecularConfiguration = pMolecularConfi 277 fpMolecularConfiguration = pMolecularConfiguration;
278 } 278 }
279 279
280 //____________________________________________ 280 //______________________________________________________________________________
281 281
282 void G4Molecule::SetElectronOccupancy(const G4 282 void G4Molecule::SetElectronOccupancy(const G4ElectronOccupancy* pElectronOcc)
283 { 283 {
284 fpMolecularConfiguration = 284 fpMolecularConfiguration =
285 G4MolecularConfiguration::GetOrCreateM 285 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(fpMolecularConfiguration->GetDefinition(),
286 286 *pElectronOcc);
287 } 287 }
288 288
289 //____________________________________________ 289 //______________________________________________________________________________
290 290
291 void G4Molecule::ExciteMolecule(G4int excitati 291 void G4Molecule::ExciteMolecule(G4int excitationLevel)
292 { 292 {
293 fpMolecularConfiguration = fpMolecularConf 293 fpMolecularConfiguration = fpMolecularConfiguration->ExciteMolecule(excitationLevel);
294 } 294 }
295 295
296 //____________________________________________ 296 //______________________________________________________________________________
297 297
298 void G4Molecule::IonizeMolecule(G4int ionizati 298 void G4Molecule::IonizeMolecule(G4int ionizationLevel)
299 { 299 {
300 fpMolecularConfiguration = fpMolecularConf 300 fpMolecularConfiguration = fpMolecularConfiguration->IonizeMolecule(ionizationLevel);
301 } 301 }
302 302
303 //____________________________________________ 303 //______________________________________________________________________________
304 304
305 void G4Molecule::AddElectron(G4int orbit, G4in 305 void G4Molecule::AddElectron(G4int orbit, G4int number)
306 { 306 {
307 fpMolecularConfiguration = fpMolecularConf 307 fpMolecularConfiguration = fpMolecularConfiguration->AddElectron(orbit, number);
308 } 308 }
309 309
310 //____________________________________________ 310 //______________________________________________________________________________
311 311
312 void G4Molecule::RemoveElectron(G4int orbit, G 312 void G4Molecule::RemoveElectron(G4int orbit, G4int number)
313 { 313 {
314 fpMolecularConfiguration = 314 fpMolecularConfiguration =
315 fpMolecularConfiguration->RemoveElectr 315 fpMolecularConfiguration->RemoveElectron(orbit, number);
316 } 316 }
317 317
318 //____________________________________________ 318 //______________________________________________________________________________
319 319
320 void G4Molecule::MoveOneElectron(G4int orbitTo 320 void G4Molecule::MoveOneElectron(G4int orbitToFree, G4int orbitToFill)
321 { 321 {
322 fpMolecularConfiguration = 322 fpMolecularConfiguration =
323 fpMolecularConfiguration->MoveOneElect 323 fpMolecularConfiguration->MoveOneElectron(orbitToFree, orbitToFill);
324 } 324 }
325 325
326 //____________________________________________ 326 //______________________________________________________________________________
327 327
328 const G4String& G4Molecule::GetName() const 328 const G4String& G4Molecule::GetName() const
329 { 329 {
330 return fpMolecularConfiguration->GetName() 330 return fpMolecularConfiguration->GetName();
331 } 331 }
332 332
333 //____________________________________________ 333 //______________________________________________________________________________
334 334
335 const G4String& G4Molecule::GetFormatedName() 335 const G4String& G4Molecule::GetFormatedName() const
336 { 336 {
337 return fpMolecularConfiguration->GetFormat 337 return fpMolecularConfiguration->GetFormatedName();
338 } 338 }
339 339
340 //____________________________________________ 340 //______________________________________________________________________________
341 341
342 G4int G4Molecule::GetAtomsNumber() const 342 G4int G4Molecule::GetAtomsNumber() const
343 { 343 {
344 return fpMolecularConfiguration->GetAtomsN 344 return fpMolecularConfiguration->GetAtomsNumber();
345 } 345 }
346 346
347 //____________________________________________ 347 //______________________________________________________________________________
348 348
349 G4double G4Molecule::GetNbElectrons() const 349 G4double G4Molecule::GetNbElectrons() const
350 { 350 {
351 return fpMolecularConfiguration->GetNbElec 351 return fpMolecularConfiguration->GetNbElectrons();
352 } 352 }
353 353
354 //____________________________________________ 354 //______________________________________________________________________________
355 355
356 void G4Molecule::PrintState() const 356 void G4Molecule::PrintState() const
357 { 357 {
358 fpMolecularConfiguration->PrintState(); 358 fpMolecularConfiguration->PrintState();
359 } 359 }
360 360
361 //____________________________________________ 361 //______________________________________________________________________________
362 362
363 G4Track* G4Molecule::BuildTrack(G4double globa 363 G4Track* G4Molecule::BuildTrack(G4double globalTime,
364 const G4Three 364 const G4ThreeVector& position)
365 { 365 {
366 if (fpTrack != nullptr) 366 if (fpTrack != nullptr)
367 { 367 {
368 G4Exception("G4Molecule::BuildTrack", 368 G4Exception("G4Molecule::BuildTrack", "Molecule001", FatalErrorInArgument,
369 "A track was already assig 369 "A track was already assigned to this molecule");
370 } 370 }
371 371
372 // Kinetic Values 372 // Kinetic Values
373 // Set a random direction to the molecule 373 // Set a random direction to the molecule
374 G4double costheta = (2 * G4UniformRand() - 374 G4double costheta = (2 * G4UniformRand() - 1);
375 G4double theta = acos(costheta); 375 G4double theta = acos(costheta);
376 G4double phi = 2 * pi * G4UniformRand(); 376 G4double phi = 2 * pi * G4UniformRand();
377 377
378 G4double xMomentum = cos(phi) * sin(theta) 378 G4double xMomentum = cos(phi) * sin(theta);
379 G4double yMomentum = sin(theta) * sin(phi) 379 G4double yMomentum = sin(theta) * sin(phi);
380 G4double zMomentum = costheta; 380 G4double zMomentum = costheta;
381 381
382 G4ThreeVector MomentumDirection(xMomentum, 382 G4ThreeVector MomentumDirection(xMomentum, yMomentum, zMomentum);
383 G4double KineticEnergy = GetKineticEnergy( 383 G4double KineticEnergy = GetKineticEnergy();
384 384
385 auto dynamicParticle = new G4DynamicParti 385 auto dynamicParticle = new G4DynamicParticle(
386 fpMolecularConfiguration->GetDefinitio 386 fpMolecularConfiguration->GetDefinition(), MomentumDirection,
387 KineticEnergy); 387 KineticEnergy);
388 388
389 if (G4VMoleculeCounter::Instance()->InUse( 389 if (G4VMoleculeCounter::Instance()->InUse())
390 { 390 {
391 G4VMoleculeCounter::Instance()-> 391 G4VMoleculeCounter::Instance()->
392 AddAMoleculeAtTime(fpMolecularConf 392 AddAMoleculeAtTime(fpMolecularConfiguration,
393 globalTime, 393 globalTime,
394 &(fpTrack->GetP 394 &(fpTrack->GetPosition()));
395 } 395 }
396 396
397 //Set the Track 397 //Set the Track
398 fpTrack = new G4Track(dynamicParticle, glo 398 fpTrack = new G4Track(dynamicParticle, globalTime, position);
399 fpTrack->SetUserInformation(this); 399 fpTrack->SetUserInformation(this);
400 400
401 return fpTrack; 401 return fpTrack;
402 } 402 }
403 403
404 //____________________________________________ 404 //______________________________________________________________________________
405 405
406 G4double G4Molecule::GetKineticEnergy() const 406 G4double G4Molecule::GetKineticEnergy() const
407 { 407 {
408 //// 408 ////
409 // Ideal Gaz case 409 // Ideal Gaz case
410 double v = GetDiffusionVelocity(); 410 double v = GetDiffusionVelocity();
411 double E = (fpMolecularConfiguration->GetM 411 double E = (fpMolecularConfiguration->GetMass() / (c_squared)) * (v * v) / 2.;
412 //// 412 ////
413 return E; 413 return E;
414 } 414 }
415 415
416 //____________________________________________ 416 //______________________________________________________________________________
417 417
418 G4double G4Molecule::GetDiffusionVelocity() co 418 G4double G4Molecule::GetDiffusionVelocity() const
419 { 419 {
420 double moleculeMass = fpMolecularConfigura 420 double moleculeMass = fpMolecularConfiguration->GetMass() / (c_squared);
421 421
422 //// 422 ////
423 // Different possibilities 423 // Different possibilities
424 //// 424 ////
425 // Ideal Gaz case : Maxwell Boltzmann Dist 425 // Ideal Gaz case : Maxwell Boltzmann Distribution
426 // double sigma = k_Boltzmann * fgTempe 426 // double sigma = k_Boltzmann * fgTemperature / mass;
427 // return G4RandGauss::shoot( 0, sigma 427 // return G4RandGauss::shoot( 0, sigma );
428 //// 428 ////
429 // Ideal Gaz case : mean velocity from equ 429 // Ideal Gaz case : mean velocity from equipartition theorem
430 return sqrt(3 * k_Boltzmann * 430 return sqrt(3 * k_Boltzmann *
431 G4MolecularConfiguration::GetG 431 G4MolecularConfiguration::GetGlobalTemperature() / moleculeMass);
432 //// 432 ////
433 // Using this approximation for liquid is 433 // Using this approximation for liquid is wrong
434 // However the brownian process avoid taki 434 // However the brownian process avoid taking
435 // care of energy consideration and plays 435 // care of energy consideration and plays only
436 // with positions 436 // with positions
437 } 437 }
438 438
439 //____________________________________________ 439 //______________________________________________________________________________
440 440
441 // added - to be transformed in a "Decay metho 441 // added - to be transformed in a "Decay method"
442 const vector<const G4MolecularDissociationChan 442 const vector<const G4MolecularDissociationChannel*>*
443 G4Molecule::GetDissociationChannels() const 443 G4Molecule::GetDissociationChannels() const
444 { 444 {
445 return fpMolecularConfiguration->GetDissoc 445 return fpMolecularConfiguration->GetDissociationChannels();
446 } 446 }
447 447
448 //____________________________________________ 448 //______________________________________________________________________________
449 449
450 G4int G4Molecule::GetFakeParticleID() const 450 G4int G4Molecule::GetFakeParticleID() const
451 { 451 {
452 return fpMolecularConfiguration->GetFakePa 452 return fpMolecularConfiguration->GetFakeParticleID();
453 } 453 }
454 454
455 //____________________________________________ 455 //______________________________________________________________________________
456 456
457 G4int G4Molecule::GetMoleculeID() const 457 G4int G4Molecule::GetMoleculeID() const
458 { 458 {
459 return fpMolecularConfiguration->GetMolecu 459 return fpMolecularConfiguration->GetMoleculeID();
460 } 460 }
461 461
462 //____________________________________________ 462 //______________________________________________________________________________
463 463
464 G4double G4Molecule::GetDecayTime() const 464 G4double G4Molecule::GetDecayTime() const
465 { 465 {
466 return fpMolecularConfiguration->GetDecayT 466 return fpMolecularConfiguration->GetDecayTime();
467 } 467 }
468 468
469 //____________________________________________ 469 //______________________________________________________________________________
470 470
471 G4double G4Molecule::GetVanDerVaalsRadius() co 471 G4double G4Molecule::GetVanDerVaalsRadius() const
472 { 472 {
473 return fpMolecularConfiguration->GetVanDer 473 return fpMolecularConfiguration->GetVanDerVaalsRadius();
474 } 474 }
475 475
476 //____________________________________________ 476 //______________________________________________________________________________
477 477
478 G4int G4Molecule::GetCharge() const 478 G4int G4Molecule::GetCharge() const
479 { 479 {
480 return fpMolecularConfiguration->GetCharge 480 return fpMolecularConfiguration->GetCharge();
481 } 481 }
482 482
483 //____________________________________________ 483 //______________________________________________________________________________
484 484
485 G4double G4Molecule::GetMass() const 485 G4double G4Molecule::GetMass() const
486 { 486 {
487 return fpMolecularConfiguration->GetMass() 487 return fpMolecularConfiguration->GetMass();
488 } 488 }
489 489
490 //____________________________________________ 490 //______________________________________________________________________________
491 491
492 const G4ElectronOccupancy* G4Molecule::GetElec 492 const G4ElectronOccupancy* G4Molecule::GetElectronOccupancy() const
493 { 493 {
494 return fpMolecularConfiguration->GetElectr 494 return fpMolecularConfiguration->GetElectronOccupancy();
495 } 495 }
496 496
497 //____________________________________________ 497 //______________________________________________________________________________
498 498
499 const G4MoleculeDefinition* G4Molecule::GetDef 499 const G4MoleculeDefinition* G4Molecule::GetDefinition() const
500 { 500 {
501 return fpMolecularConfiguration->GetDefini 501 return fpMolecularConfiguration->GetDefinition();
502 } 502 }
503 503
504 //____________________________________________ 504 //______________________________________________________________________________
505 505
506 G4double G4Molecule::GetDiffusionCoefficient() 506 G4double G4Molecule::GetDiffusionCoefficient() const
507 { 507 {
508 return fpMolecularConfiguration->GetDiffus 508 return fpMolecularConfiguration->GetDiffusionCoefficient();
509 } 509 }
510 510
511 //____________________________________________ 511 //______________________________________________________________________________
512 512
513 G4double G4Molecule::GetDiffusionCoefficient(c 513 G4double G4Molecule::GetDiffusionCoefficient(const G4Material* pMaterial,
514 d 514 double temperature) const
515 { 515 {
516 return fpMolecularConfiguration->GetDiffus 516 return fpMolecularConfiguration->GetDiffusionCoefficient(pMaterial,
517 517 temperature);
518 } 518 }
519 519
520 //____________________________________________ 520 //______________________________________________________________________________
521 521
522 const G4MolecularConfiguration* G4Molecule::Ge 522 const G4MolecularConfiguration* G4Molecule::GetMolecularConfiguration() const
523 { 523 {
524 return fpMolecularConfiguration; 524 return fpMolecularConfiguration;
525 } 525 }
526 526
527 //____________________________________________ 527 //______________________________________________________________________________
528 528
529 const G4String& G4Molecule::GetLabel() const 529 const G4String& G4Molecule::GetLabel() const
530 { 530 {
531 return fpMolecularConfiguration->GetLabel( 531 return fpMolecularConfiguration->GetLabel();
532 } 532 }
533 533
534 //____________________________________________ 534 //______________________________________________________________________________
535 535
536 void G4Molecule::ChangeConfigurationToLabel(co 536 void G4Molecule::ChangeConfigurationToLabel(const G4String& label)
537 { 537 {
538 // TODO check fpMolecularConfiguration alr 538 // TODO check fpMolecularConfiguration already exists
539 // and new one as well 539 // and new one as well
540 // TODO notify for stack change 540 // TODO notify for stack change
541 fpMolecularConfiguration = G4MolecularConf 541 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(
542 fpMolecularConfiguration->GetDefinitio 542 fpMolecularConfiguration->GetDefinition(), label);
543 543
544 assert(fpMolecularConfiguration != nullptr 544 assert(fpMolecularConfiguration != nullptr);
545 } 545 }
546 546