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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 if (fpMolecularConfiguration == right.fpMolecularConfiguration)
>> 123 {
>> 124 return true;
>> 125 }
>> 126 return false;
123 } 127 }
124 128
125 //____________________________________________ 129 //______________________________________________________________________________
126 130
127 G4bool G4Molecule::operator!=(const G4Molecule 131 G4bool G4Molecule::operator!=(const G4Molecule& right) const
128 { 132 {
129 return !(*this == right); 133 return !(*this == right);
130 } 134 }
131 135
132 //____________________________________________ 136 //______________________________________________________________________________
133 /** The two methods below are the most called 137 /** The two methods below are the most called of the simulation :
134 * compare molecules in the MoleculeStackMana 138 * compare molecules in the MoleculeStackManager or in
135 * the InteractionTable 139 * the InteractionTable
136 */ 140 */
137 141
138 G4bool G4Molecule::operator<(const G4Molecule& 142 G4bool G4Molecule::operator<(const G4Molecule& right) const
139 { 143 {
140 return fpMolecularConfiguration < right.fp 144 return fpMolecularConfiguration < right.fpMolecularConfiguration;
141 } 145 }
142 146
143 //____________________________________________ 147 //______________________________________________________________________________
144 148
145 G4Molecule::G4Molecule() 149 G4Molecule::G4Molecule()
146 : G4VUserTrackInformation("G4Molecule") 150 : G4VUserTrackInformation("G4Molecule")
>> 151 , G4IT()
147 { 152 {
148 fpMolecularConfiguration = nullptr; 153 fpMolecularConfiguration = nullptr;
149 } 154 }
150 155
151 //____________________________________________ 156 //______________________________________________________________________________
152 157
153 G4Molecule::~G4Molecule() 158 G4Molecule::~G4Molecule()
154 { 159 {
155 if (fpTrack != nullptr) 160 if (fpTrack != nullptr)
156 { 161 {
157 if (G4VMoleculeCounter::Instance()->In 162 if (G4VMoleculeCounter::Instance()->InUse())
158 { 163 {
159 G4VMoleculeCounter::Instance()-> 164 G4VMoleculeCounter::Instance()->
160 RemoveAMoleculeAtTime(fpMolecu 165 RemoveAMoleculeAtTime(fpMolecularConfiguration,
161 fpTrack- 166 fpTrack->GetGlobalTime(),
162 &(fpTrac 167 &(fpTrack->GetPosition()));
163 } 168 }
164 fpTrack = nullptr; 169 fpTrack = nullptr;
165 } 170 }
166 fpMolecularConfiguration = nullptr; 171 fpMolecularConfiguration = nullptr;
167 } 172 }
168 173
169 //____________________________________________ 174 //______________________________________________________________________________
170 /** Build a molecule at ground state according 175 /** Build a molecule at ground state according to a given
171 * G4MoleculeDefinition that can be obtained 176 * G4MoleculeDefinition that can be obtained from G4GenericMoleculeManager
172 */ 177 */
173 G4Molecule::G4Molecule(G4MoleculeDefinition* p 178 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition)
174 : G4VUserTrackInformation("G4Molecule") 179 : G4VUserTrackInformation("G4Molecule")
>> 180 , G4IT()
175 { 181 {
176 fpMolecularConfiguration = G4MolecularConf 182 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition);
177 } 183 }
178 184
179 //____________________________________________ 185 //______________________________________________________________________________
180 186
181 G4Molecule::G4Molecule(G4MoleculeDefinition* p 187 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, int charge)
182 { 188 {
183 fpMolecularConfiguration = G4MolecularConf 189 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition,
184 190 charge);
185 } 191 }
186 192
187 //____________________________________________ 193 //______________________________________________________________________________
188 /** Build a molecule at a specific excitation/ 194 /** Build a molecule at a specific excitation/ionisation state according
189 * to a ground state that can be obtained fro 195 * to a ground state that can be obtained from G4GenericMoleculeManager.
190 * Put 0 in the second option if this is a io 196 * Put 0 in the second option if this is a ionisation.
191 */ 197 */
192 G4Molecule::G4Molecule(G4MoleculeDefinition* p 198 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition,
193 G4int OrbitalToFree, 199 G4int OrbitalToFree,
194 G4int OrbitalToFill) 200 G4int OrbitalToFill)
195 : G4VUserTrackInformation("G4Molecule") 201 : G4VUserTrackInformation("G4Molecule")
>> 202 , G4IT()
196 { 203 {
197 if (pMoleculeDefinition->GetGroundStateEle << 204 if (pMoleculeDefinition->GetGroundStateElectronOccupancy())
198 { 205 {
199 G4ElectronOccupancy dynElectronOccupan 206 G4ElectronOccupancy dynElectronOccupancy(*pMoleculeDefinition->GetGroundStateElectronOccupancy());
200 207
201 if (OrbitalToFill != 0) 208 if (OrbitalToFill != 0)
202 { 209 {
203 dynElectronOccupancy.RemoveElectro 210 dynElectronOccupancy.RemoveElectron(OrbitalToFree - 1, 1);
204 dynElectronOccupancy.AddElectron(O 211 dynElectronOccupancy.AddElectron(OrbitalToFill - 1, 1);
205 // dynElectronOccupancy.DumpInfo() 212 // dynElectronOccupancy.DumpInfo(); // DEBUG
206 } 213 }
207 214
208 if (OrbitalToFill == 0) 215 if (OrbitalToFill == 0)
209 { 216 {
210 dynElectronOccupancy.RemoveElectro 217 dynElectronOccupancy.RemoveElectron(OrbitalToFree - 1, 1);
211 // dynElectronOccupancy.DumpInfo() 218 // dynElectronOccupancy.DumpInfo(); // DEBUG
212 } 219 }
213 220
214 fpMolecularConfiguration = 221 fpMolecularConfiguration =
215 G4MolecularConfiguration::GetOrCre 222 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(
216 pMoleculeDefinition, dynElectr 223 pMoleculeDefinition, dynElectronOccupancy);
217 } 224 }
218 else 225 else
219 { 226 {
220 fpMolecularConfiguration = nullptr; 227 fpMolecularConfiguration = nullptr;
221 G4Exception( 228 G4Exception(
222 "G4Molecule::G4Molecule(G4Molecule 229 "G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, "
223 "G4int OrbitalToFree, G4int Orbita 230 "G4int OrbitalToFree, G4int OrbitalToFill)",
224 "G4Molecule_wrong_usage_of_constru 231 "G4Molecule_wrong_usage_of_constructor",
225 FatalErrorInArgument, 232 FatalErrorInArgument,
226 "If you want to use this construct 233 "If you want to use this constructor, the molecule definition has to be "
227 "first defined with electron occup 234 "first defined with electron occupancies");
228 } 235 }
229 } 236 }
230 237
231 //____________________________________________ 238 //______________________________________________________________________________
232 /** Specific builder for water molecules to be 239 /** Specific builder for water molecules to be used in Geant4-DNA,
233 * the last option Excitation is true if the m 240 * the last option Excitation is true if the molecule is excited, is
234 * false is the molecule is ionized. 241 * false is the molecule is ionized.
235 */ 242 */
236 G4Molecule::G4Molecule(G4MoleculeDefinition* p 243 G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition,
237 G4int level, 244 G4int level,
238 G4bool excitation) 245 G4bool excitation)
239 : G4VUserTrackInformation("G4Molecule") 246 : G4VUserTrackInformation("G4Molecule")
>> 247 , G4IT()
240 { 248 {
241 if (pMoleculeDefinition->GetGroundStateEle << 249 if (pMoleculeDefinition->GetGroundStateElectronOccupancy())
242 { 250 {
243 G4ElectronOccupancy dynElectronOccupan 251 G4ElectronOccupancy dynElectronOccupancy(*pMoleculeDefinition->GetGroundStateElectronOccupancy());
244 252
245 if (excitation) 253 if (excitation)
246 { 254 {
247 dynElectronOccupancy.RemoveElectro 255 dynElectronOccupancy.RemoveElectron(level, 1);
248 dynElectronOccupancy.AddElectron(5 256 dynElectronOccupancy.AddElectron(5, 1);
249 // dynElectronOccupancy.DumpInfo() 257 // dynElectronOccupancy.DumpInfo(); // DEBUG
250 } 258 }
251 else 259 else
252 { 260 {
253 dynElectronOccupancy.RemoveElectro 261 dynElectronOccupancy.RemoveElectron(level, 1);
254 // dynElectronOccupancy.DumpInfo() 262 // dynElectronOccupancy.DumpInfo(); // DEBUG
255 } 263 }
256 264
257 fpMolecularConfiguration = G4Molecular 265 fpMolecularConfiguration = G4MolecularConfiguration::GetOrCreateMolecularConfiguration(pMoleculeDefinition,
258 dynElectronOccupancy); 266 dynElectronOccupancy);
259 } 267 }
260 else 268 else
261 { 269 {
262 fpMolecularConfiguration = nullptr; 270 fpMolecularConfiguration = nullptr;
263 G4Exception( 271 G4Exception(
264 "G4Molecule::G4Molecule(G4Molecule 272 "G4Molecule::G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, "
265 "G4int OrbitalToFree, G4int Orbita 273 "G4int OrbitalToFree, G4int OrbitalToFill)",
266 "G4Molecule_wrong_usage_of_constru 274 "G4Molecule_wrong_usage_of_constructor",
267 FatalErrorInArgument, 275 FatalErrorInArgument,
268 "If you want to use this construct 276 "If you want to use this constructor, the molecule definition has to be "
269 "first defined with electron occup 277 "first defined with electron occupancies");
270 } 278 }
271 } 279 }
272 280
273 //____________________________________________ 281 //______________________________________________________________________________
274 282
275 G4Molecule::G4Molecule(const G4MolecularConfig 283 G4Molecule::G4Molecule(const G4MolecularConfiguration* pMolecularConfiguration)
276 { 284 {
277 fpMolecularConfiguration = pMolecularConfi 285 fpMolecularConfiguration = pMolecularConfiguration;
278 } 286 }
279 287
280 //____________________________________________ 288 //______________________________________________________________________________
281 289
282 void G4Molecule::SetElectronOccupancy(const G4 290 void G4Molecule::SetElectronOccupancy(const G4ElectronOccupancy* pElectronOcc)
283 { 291 {
284 fpMolecularConfiguration = 292 fpMolecularConfiguration =
285 G4MolecularConfiguration::GetOrCreateM 293 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(fpMolecularConfiguration->GetDefinition(),
286 294 *pElectronOcc);
287 } 295 }
288 296
289 //____________________________________________ 297 //______________________________________________________________________________
290 298
291 void G4Molecule::ExciteMolecule(G4int excitati 299 void G4Molecule::ExciteMolecule(G4int excitationLevel)
292 { 300 {
293 fpMolecularConfiguration = fpMolecularConf 301 fpMolecularConfiguration = fpMolecularConfiguration->ExciteMolecule(excitationLevel);
294 } 302 }
295 303
296 //____________________________________________ 304 //______________________________________________________________________________
297 305
298 void G4Molecule::IonizeMolecule(G4int ionizati 306 void G4Molecule::IonizeMolecule(G4int ionizationLevel)
299 { 307 {
300 fpMolecularConfiguration = fpMolecularConf 308 fpMolecularConfiguration = fpMolecularConfiguration->IonizeMolecule(ionizationLevel);
301 } 309 }
302 310
303 //____________________________________________ 311 //______________________________________________________________________________
304 312
305 void G4Molecule::AddElectron(G4int orbit, G4in 313 void G4Molecule::AddElectron(G4int orbit, G4int number)
306 { 314 {
307 fpMolecularConfiguration = fpMolecularConf 315 fpMolecularConfiguration = fpMolecularConfiguration->AddElectron(orbit, number);
308 } 316 }
309 317
310 //____________________________________________ 318 //______________________________________________________________________________
311 319
312 void G4Molecule::RemoveElectron(G4int orbit, G 320 void G4Molecule::RemoveElectron(G4int orbit, G4int number)
313 { 321 {
314 fpMolecularConfiguration = 322 fpMolecularConfiguration =
315 fpMolecularConfiguration->RemoveElectr 323 fpMolecularConfiguration->RemoveElectron(orbit, number);
316 } 324 }
317 325
318 //____________________________________________ 326 //______________________________________________________________________________
319 327
320 void G4Molecule::MoveOneElectron(G4int orbitTo 328 void G4Molecule::MoveOneElectron(G4int orbitToFree, G4int orbitToFill)
321 { 329 {
322 fpMolecularConfiguration = 330 fpMolecularConfiguration =
323 fpMolecularConfiguration->MoveOneElect 331 fpMolecularConfiguration->MoveOneElectron(orbitToFree, orbitToFill);
324 } 332 }
325 333
326 //____________________________________________ 334 //______________________________________________________________________________
327 335
328 const G4String& G4Molecule::GetName() const 336 const G4String& G4Molecule::GetName() const
329 { 337 {
330 return fpMolecularConfiguration->GetName() 338 return fpMolecularConfiguration->GetName();
331 } 339 }
332 340
333 //____________________________________________ 341 //______________________________________________________________________________
334 342
335 const G4String& G4Molecule::GetFormatedName() 343 const G4String& G4Molecule::GetFormatedName() const
336 { 344 {
337 return fpMolecularConfiguration->GetFormat 345 return fpMolecularConfiguration->GetFormatedName();
338 } 346 }
339 347
340 //____________________________________________ 348 //______________________________________________________________________________
341 349
342 G4int G4Molecule::GetAtomsNumber() const 350 G4int G4Molecule::GetAtomsNumber() const
343 { 351 {
344 return fpMolecularConfiguration->GetAtomsN 352 return fpMolecularConfiguration->GetAtomsNumber();
345 } 353 }
346 354
347 //____________________________________________ 355 //______________________________________________________________________________
348 356
349 G4double G4Molecule::GetNbElectrons() const 357 G4double G4Molecule::GetNbElectrons() const
350 { 358 {
351 return fpMolecularConfiguration->GetNbElec 359 return fpMolecularConfiguration->GetNbElectrons();
352 } 360 }
353 361
354 //____________________________________________ 362 //______________________________________________________________________________
355 363
356 void G4Molecule::PrintState() const 364 void G4Molecule::PrintState() const
357 { 365 {
358 fpMolecularConfiguration->PrintState(); 366 fpMolecularConfiguration->PrintState();
359 } 367 }
360 368
361 //____________________________________________ 369 //______________________________________________________________________________
362 370
363 G4Track* G4Molecule::BuildTrack(G4double globa 371 G4Track* G4Molecule::BuildTrack(G4double globalTime,
364 const G4Three 372 const G4ThreeVector& position)
365 { 373 {
366 if (fpTrack != nullptr) 374 if (fpTrack != nullptr)
367 { 375 {
368 G4Exception("G4Molecule::BuildTrack", 376 G4Exception("G4Molecule::BuildTrack", "Molecule001", FatalErrorInArgument,
369 "A track was already assig 377 "A track was already assigned to this molecule");
370 } 378 }
371 379
372 // Kinetic Values 380 // Kinetic Values
373 // Set a random direction to the molecule 381 // Set a random direction to the molecule
374 G4double costheta = (2 * G4UniformRand() - 382 G4double costheta = (2 * G4UniformRand() - 1);
375 G4double theta = acos(costheta); 383 G4double theta = acos(costheta);
376 G4double phi = 2 * pi * G4UniformRand(); 384 G4double phi = 2 * pi * G4UniformRand();
377 385
378 G4double xMomentum = cos(phi) * sin(theta) 386 G4double xMomentum = cos(phi) * sin(theta);
379 G4double yMomentum = sin(theta) * sin(phi) 387 G4double yMomentum = sin(theta) * sin(phi);
380 G4double zMomentum = costheta; 388 G4double zMomentum = costheta;
381 389
382 G4ThreeVector MomentumDirection(xMomentum, 390 G4ThreeVector MomentumDirection(xMomentum, yMomentum, zMomentum);
383 G4double KineticEnergy = GetKineticEnergy( 391 G4double KineticEnergy = GetKineticEnergy();
384 392
385 auto dynamicParticle = new G4DynamicParti << 393 G4DynamicParticle* dynamicParticle = new G4DynamicParticle(
386 fpMolecularConfiguration->GetDefinitio 394 fpMolecularConfiguration->GetDefinition(), MomentumDirection,
387 KineticEnergy); 395 KineticEnergy);
388 396
389 if (G4VMoleculeCounter::Instance()->InUse( 397 if (G4VMoleculeCounter::Instance()->InUse())
390 { 398 {
391 G4VMoleculeCounter::Instance()-> 399 G4VMoleculeCounter::Instance()->
392 AddAMoleculeAtTime(fpMolecularConf 400 AddAMoleculeAtTime(fpMolecularConfiguration,
393 globalTime, 401 globalTime,
394 &(fpTrack->GetP 402 &(fpTrack->GetPosition()));
395 } 403 }
396 404
397 //Set the Track 405 //Set the Track
398 fpTrack = new G4Track(dynamicParticle, glo 406 fpTrack = new G4Track(dynamicParticle, globalTime, position);
399 fpTrack->SetUserInformation(this); 407 fpTrack->SetUserInformation(this);
400 408
401 return fpTrack; 409 return fpTrack;
402 } 410 }
403 411
404 //____________________________________________ 412 //______________________________________________________________________________
405 413
406 G4double G4Molecule::GetKineticEnergy() const 414 G4double G4Molecule::GetKineticEnergy() const
407 { 415 {
408 //// 416 ////
409 // Ideal Gaz case 417 // Ideal Gaz case
410 double v = GetDiffusionVelocity(); 418 double v = GetDiffusionVelocity();
411 double E = (fpMolecularConfiguration->GetM 419 double E = (fpMolecularConfiguration->GetMass() / (c_squared)) * (v * v) / 2.;
412 //// 420 ////
413 return E; 421 return E;
414 } 422 }
415 423
416 //____________________________________________ 424 //______________________________________________________________________________
417 425
418 G4double G4Molecule::GetDiffusionVelocity() co 426 G4double G4Molecule::GetDiffusionVelocity() const
419 { 427 {
420 double moleculeMass = fpMolecularConfigura 428 double moleculeMass = fpMolecularConfiguration->GetMass() / (c_squared);
421 429
422 //// 430 ////
423 // Different possibilities 431 // Different possibilities
424 //// 432 ////
425 // Ideal Gaz case : Maxwell Boltzmann Dist 433 // Ideal Gaz case : Maxwell Boltzmann Distribution
426 // double sigma = k_Boltzmann * fgTempe 434 // double sigma = k_Boltzmann * fgTemperature / mass;
427 // return G4RandGauss::shoot( 0, sigma 435 // return G4RandGauss::shoot( 0, sigma );
428 //// 436 ////
429 // Ideal Gaz case : mean velocity from equ 437 // Ideal Gaz case : mean velocity from equipartition theorem
430 return sqrt(3 * k_Boltzmann * 438 return sqrt(3 * k_Boltzmann *
431 G4MolecularConfiguration::GetG 439 G4MolecularConfiguration::GetGlobalTemperature() / moleculeMass);
432 //// 440 ////
433 // Using this approximation for liquid is 441 // Using this approximation for liquid is wrong
434 // However the brownian process avoid taki 442 // However the brownian process avoid taking
435 // care of energy consideration and plays 443 // care of energy consideration and plays only
436 // with positions 444 // with positions
437 } 445 }
438 446
439 //____________________________________________ 447 //______________________________________________________________________________
440 448
441 // added - to be transformed in a "Decay metho 449 // added - to be transformed in a "Decay method"
442 const vector<const G4MolecularDissociationChan 450 const vector<const G4MolecularDissociationChannel*>*
443 G4Molecule::GetDissociationChannels() const 451 G4Molecule::GetDissociationChannels() const
444 { 452 {
445 return fpMolecularConfiguration->GetDissoc 453 return fpMolecularConfiguration->GetDissociationChannels();
446 } 454 }
447 455
448 //____________________________________________ 456 //______________________________________________________________________________
449 457
450 G4int G4Molecule::GetFakeParticleID() const 458 G4int G4Molecule::GetFakeParticleID() const
451 { 459 {
452 return fpMolecularConfiguration->GetFakePa 460 return fpMolecularConfiguration->GetFakeParticleID();
453 } 461 }
454 462
455 //____________________________________________ 463 //______________________________________________________________________________
456 464
457 G4int G4Molecule::GetMoleculeID() const 465 G4int G4Molecule::GetMoleculeID() const
458 { 466 {
459 return fpMolecularConfiguration->GetMolecu 467 return fpMolecularConfiguration->GetMoleculeID();
460 } 468 }
461 469
462 //____________________________________________ 470 //______________________________________________________________________________
463 471
464 G4double G4Molecule::GetDecayTime() const 472 G4double G4Molecule::GetDecayTime() const
465 { 473 {
466 return fpMolecularConfiguration->GetDecayT 474 return fpMolecularConfiguration->GetDecayTime();
467 } 475 }
468 476
469 //____________________________________________ 477 //______________________________________________________________________________
470 478
471 G4double G4Molecule::GetVanDerVaalsRadius() co 479 G4double G4Molecule::GetVanDerVaalsRadius() const
472 { 480 {
473 return fpMolecularConfiguration->GetVanDer 481 return fpMolecularConfiguration->GetVanDerVaalsRadius();
474 } 482 }
475 483
476 //____________________________________________ 484 //______________________________________________________________________________
477 485
478 G4int G4Molecule::GetCharge() const 486 G4int G4Molecule::GetCharge() const
479 { 487 {
480 return fpMolecularConfiguration->GetCharge 488 return fpMolecularConfiguration->GetCharge();
481 } 489 }
482 490
483 //____________________________________________ 491 //______________________________________________________________________________
484 492
485 G4double G4Molecule::GetMass() const 493 G4double G4Molecule::GetMass() const
486 { 494 {
487 return fpMolecularConfiguration->GetMass() 495 return fpMolecularConfiguration->GetMass();
488 } 496 }
489 497
490 //____________________________________________ 498 //______________________________________________________________________________
491 499
492 const G4ElectronOccupancy* G4Molecule::GetElec 500 const G4ElectronOccupancy* G4Molecule::GetElectronOccupancy() const
493 { 501 {
494 return fpMolecularConfiguration->GetElectr 502 return fpMolecularConfiguration->GetElectronOccupancy();
495 } 503 }
496 504
497 //____________________________________________ 505 //______________________________________________________________________________
498 506
499 const G4MoleculeDefinition* G4Molecule::GetDef 507 const G4MoleculeDefinition* G4Molecule::GetDefinition() const
500 { 508 {
501 return fpMolecularConfiguration->GetDefini 509 return fpMolecularConfiguration->GetDefinition();
502 } 510 }
503 511
504 //____________________________________________ 512 //______________________________________________________________________________
505 513
506 G4double G4Molecule::GetDiffusionCoefficient() 514 G4double G4Molecule::GetDiffusionCoefficient() const
507 { 515 {
508 return fpMolecularConfiguration->GetDiffus 516 return fpMolecularConfiguration->GetDiffusionCoefficient();
509 } 517 }
510 518
511 //____________________________________________ 519 //______________________________________________________________________________
512 520
513 G4double G4Molecule::GetDiffusionCoefficient(c 521 G4double G4Molecule::GetDiffusionCoefficient(const G4Material* pMaterial,
514 d 522 double temperature) const
515 { 523 {
516 return fpMolecularConfiguration->GetDiffus 524 return fpMolecularConfiguration->GetDiffusionCoefficient(pMaterial,
517 525 temperature);
518 } 526 }
519 527
520 //____________________________________________ 528 //______________________________________________________________________________
521 529
522 const G4MolecularConfiguration* G4Molecule::Ge 530 const G4MolecularConfiguration* G4Molecule::GetMolecularConfiguration() const
523 { 531 {
524 return fpMolecularConfiguration; 532 return fpMolecularConfiguration;
525 } 533 }
526 534
527 //____________________________________________ 535 //______________________________________________________________________________
528 536
529 const G4String& G4Molecule::GetLabel() const 537 const G4String& G4Molecule::GetLabel() const
530 { 538 {
531 return fpMolecularConfiguration->GetLabel( 539 return fpMolecularConfiguration->GetLabel();
532 } 540 }
533 541
534 //____________________________________________ 542 //______________________________________________________________________________
535 543
536 void G4Molecule::ChangeConfigurationToLabel(co 544 void G4Molecule::ChangeConfigurationToLabel(const G4String& label)
537 { 545 {
538 // TODO check fpMolecularConfiguration alr 546 // TODO check fpMolecularConfiguration already exists
539 // and new one as well 547 // and new one as well
540 // TODO notify for stack change 548 // TODO notify for stack change
541 fpMolecularConfiguration = G4MolecularConf 549 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(
542 fpMolecularConfiguration->GetDefinitio 550 fpMolecularConfiguration->GetDefinition(), label);
543 551
544 assert(fpMolecularConfiguration != nullptr 552 assert(fpMolecularConfiguration != nullptr);
545 } 553 }
546 554