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24 // 24 //
>> 25 // $Id: G4Molecule.cc 74551 2013-10-14 12:59:14Z gcosmo $
25 // 26 //
26 // ------------------------------------------- 27 // ---------------------------------------------------------------------
27 // GEANT 4 class header file 28 // GEANT 4 class header file
28 // 29 //
29 // History: first implementation, based on G4 30 // History: first implementation, based on G4DynamicParticle
30 // New dependency : G4VUserTrackInfo 31 // New dependency : G4VUserTrackInformation
31 // 32 //
32 // ---------------- G4Molecule --------- 33 // ---------------- G4Molecule ----------------
33 // first design&implementation by Alfonso 34 // first design&implementation by Alfonso Mantero, 7 Apr 2009
34 // New developments Alfonso Mantero & Mat 35 // New developments Alfonso Mantero & Mathieu Karamitros
35 // Oct/Nov 2009 Class Name changed to G4M 36 // Oct/Nov 2009 Class Name changed to G4Molecule
36 // Removed dependency from G 37 // Removed dependency from G4DynamicParticle
37 // New constructors : 38 // New constructors :
38 // copy constructor 39 // copy constructor
39 // direct ionized/excited m 40 // direct ionized/excited molecule
40 // New methods : 41 // New methods :
41 // Get : name,atoms' number 42 // Get : name,atoms' number,nb electrons,decayChannel
42 // PrintState //To get the 43 // PrintState //To get the electronic level and the
43 // correspondi 44 // corresponding name of the excitation
44 // Kinematic : 45 // Kinematic :
45 // BuildTrack,GetKineticEne 46 // BuildTrack,GetKineticEnergy,GetDiffusionVelocity
46 // Change the way dynCharge 47 // Change the way dynCharge and eNb is calculated
47 // ------------------------------------------- 48 // ---------------------------------------------------------------------
48 49
49 #include "G4Molecule.hh" 50 #include "G4Molecule.hh"
50 #include "G4MolecularConfiguration.hh" 51 #include "G4MolecularConfiguration.hh"
51 #include "Randomize.hh" 52 #include "Randomize.hh"
52 #include "G4PhysicalConstants.hh" 53 #include "G4PhysicalConstants.hh"
53 #include "G4SystemOfUnits.hh" 54 #include "G4SystemOfUnits.hh"
54 #include "G4Track.hh" 55 #include "G4Track.hh"
55 #include "G4VMoleculeCounter.hh" << 56 #include "G4MoleculeCounter.hh"
56 57
57 using namespace std; 58 using namespace std;
58 59
59 G4Allocator<G4Molecule>*& aMoleculeAllocator() << 60 /*G4ThreadLocal*/ G4double G4Molecule::fgTemperature = 310; // 310*kelvin;
60 { << 61 // 37°C, used to shoot an energy
61 G4ThreadLocalStatic G4Allocator<G4Molecule <<
62 return _instance; <<
63 } <<
64 <<
65 //____________________________________________ <<
66 62
67 template<> << 63 ITImp(G4Molecule)
68 G4KDNode<G4Molecule>::~G4KDNode() { <<
69 fPoint->SetNode(nullptr); <<
70 } <<
71 64
72 //____________________________________________ << 65 G4ThreadLocal G4Allocator<G4Molecule> *aMoleculeAllocator = 0;
73 66
74 G4Molecule* GetMolecule(const G4Track& track) 67 G4Molecule* GetMolecule(const G4Track& track)
75 { 68 {
76 return (G4Molecule*)(GetIT(track)); 69 return (G4Molecule*)(GetIT(track));
77 } 70 }
78 71
79 //____________________________________________ <<
80 <<
81 G4Molecule* GetMolecule(const G4Track* track) 72 G4Molecule* GetMolecule(const G4Track* track)
82 { 73 {
83 return (G4Molecule*)(GetIT(track)); 74 return (G4Molecule*)(GetIT(track));
84 } 75 }
85 76
86 //____________________________________________ <<
87 <<
88 G4Molecule* G4Molecule::GetMolecule(const G4Tr <<
89 { <<
90 return (G4Molecule*)(GetIT(track)); <<
91 } <<
92 <<
93 //____________________________________________ <<
94 <<
95 void G4Molecule::Print() const 77 void G4Molecule::Print() const
96 { 78 {
97 G4cout << "The user track information is a << 79 G4cout<<"The user track information is a molecule"<<G4endl;
98 } 80 }
99 81
100 //____________________________________________ << 82 G4Molecule::G4Molecule(const G4Molecule& right) :
101 << 83 G4VUserTrackInformation("G4Molecule"), G4IT(right)
102 G4Molecule::G4Molecule(const G4Molecule& right <<
103 : G4VUserTrackInformation("G4Molecule") <<
104 , G4IT(right) <<
105 { 84 {
106 fpMolecularConfiguration = right.fpMolecul << 85 fpMolecularConfiguration = right . fpMolecularConfiguration;
107 } 86 }
108 87
109 //____________________________________________ <<
110 <<
111 G4Molecule& G4Molecule::operator=(const G4Mole 88 G4Molecule& G4Molecule::operator=(const G4Molecule& right)
112 { 89 {
113 if (&right == this) return *this; << 90 if (&right==this) return *this;
114 fpMolecularConfiguration = right.fpMolecul << 91 fpMolecularConfiguration = right . fpMolecularConfiguration;
115 return *this; 92 return *this;
116 } 93 }
117 94
118 //____________________________________________ <<
119 <<
120 G4bool G4Molecule::operator==(const G4Molecule 95 G4bool G4Molecule::operator==(const G4Molecule& right) const
121 { 96 {
122 return fpMolecularConfiguration == right.f << 97 if(fpMolecularConfiguration==right.fpMolecularConfiguration)
>> 98 {
>> 99 return true;
>> 100 }
>> 101 return false;
123 } 102 }
124 103
125 //____________________________________________ <<
126 <<
127 G4bool G4Molecule::operator!=(const G4Molecule 104 G4bool G4Molecule::operator!=(const G4Molecule& right) const
128 { 105 {
129 return !(*this == right); 106 return !(*this == right);
130 } 107 }
131 108
132 //____________________________________________ << 109 ////////////////////////////////////////////////////////////////////////
133 /** The two methods below are the most called << 110 /// The two methods below are the most called of the simulation :
134 * compare molecules in the MoleculeStackMana << 111 /// compare molecules in the MoleculeStackManager or in
135 * the InteractionTable << 112 /// the InteractionTable
136 */ <<
137 113
138 G4bool G4Molecule::operator<(const G4Molecule& 114 G4bool G4Molecule::operator<(const G4Molecule& right) const
139 { 115 {
140 return fpMolecularConfiguration < right.fp << 116 return fpMolecularConfiguration < right.fpMolecularConfiguration ;
141 } 117 }
142 118
143 //____________________________________________ << 119 ////////////////////////////////////////////////////////////////////////
144 << 120 /** Default molecule builder
145 G4Molecule::G4Molecule() << 121 */
146 : G4VUserTrackInformation("G4Molecule") << 122 //////////////////////////
>> 123 G4Molecule::G4Molecule() : G4VUserTrackInformation("G4Molecule"), G4IT()
>> 124 //////////////////////////
147 { 125 {
148 fpMolecularConfiguration = nullptr; << 126 fpMolecularConfiguration = 0 ;
149 } 127 }
150 128
151 //____________________________________________ << 129 //////////////////////////
152 <<
153 G4Molecule::~G4Molecule() 130 G4Molecule::~G4Molecule()
>> 131 //////////////////////////
154 { 132 {
155 if (fpTrack != nullptr) << 133 if(fpTrack!=NULL)
156 { 134 {
157 if (G4VMoleculeCounter::Instance()->In << 135 if(G4MoleculeCounter::GetMoleculeCounter()->InUse())
158 { 136 {
159 G4VMoleculeCounter::Instance()-> << 137 G4MoleculeCounter::GetMoleculeCounter()->RemoveAMoleculeAtTime(*this,
160 RemoveAMoleculeAtTime(fpMolecu << 138 fpTrack->GetGlobalTime());
161 fpTrack- <<
162 &(fpTrac <<
163 } 139 }
164 fpTrack = nullptr; << 140 fpTrack = 0;
165 } 141 }
166 fpMolecularConfiguration = nullptr; << 142 fpMolecularConfiguration = 0;
167 } 143 }
168 144
169 //____________________________________________ <<
170 /** Build a molecule at ground state according 145 /** Build a molecule at ground state according to a given
171 * G4MoleculeDefinition that can be obtained 146 * G4MoleculeDefinition that can be obtained from G4GenericMoleculeManager
172 */ 147 */
173 G4Molecule::G4Molecule(G4MoleculeDefinition* p << 148 //////////////////////////
174 : G4VUserTrackInformation("G4Molecule") << 149 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition) :
>> 150 G4VUserTrackInformation("G4Molecule"), G4IT()
>> 151 //////////////////////////
175 { 152 {
176 fpMolecularConfiguration = G4MolecularConf << 153 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition);
177 } 154 }
178 155
179 //____________________________________________ <<
180 <<
181 G4Molecule::G4Molecule(G4MoleculeDefinition* p <<
182 { <<
183 fpMolecularConfiguration = G4MolecularConf <<
184 <<
185 } <<
186 <<
187 //____________________________________________ <<
188 /** Build a molecule at a specific excitation/ 156 /** Build a molecule at a specific excitation/ionisation state according
189 * to a ground state that can be obtained fro 157 * to a ground state that can be obtained from G4GenericMoleculeManager.
190 * Put 0 in the second option if this is a io 158 * Put 0 in the second option if this is a ionisation.
191 */ 159 */
192 G4Molecule::G4Molecule(G4MoleculeDefinition* p << 160 //////////////////////////
193 G4int OrbitalToFree, << 161 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition, G4int OrbitalToFree, G4int OrbitalToFill):
194 G4int OrbitalToFill) << 162 G4VUserTrackInformation("G4Molecule"), G4IT()
195 : G4VUserTrackInformation("G4Molecule") << 163 //////////////////////////
196 { 164 {
197 if (pMoleculeDefinition->GetGroundStateEle << 165 G4ElectronOccupancy dynElectronOccupancy (*moleculeDefinition->GetGroundStateElectronOccupancy());
198 { <<
199 G4ElectronOccupancy dynElectronOccupan <<
200 <<
201 if (OrbitalToFill != 0) <<
202 { <<
203 dynElectronOccupancy.RemoveElectro <<
204 dynElectronOccupancy.AddElectron(O <<
205 // dynElectronOccupancy.DumpInfo() <<
206 } <<
207 <<
208 if (OrbitalToFill == 0) <<
209 { <<
210 dynElectronOccupancy.RemoveElectro <<
211 // dynElectronOccupancy.DumpInfo() <<
212 } <<
213 166
214 fpMolecularConfiguration = << 167 if (OrbitalToFill != 0)
215 G4MolecularConfiguration::GetOrCre << 168 {
216 pMoleculeDefinition, dynElectr << 169 dynElectronOccupancy.RemoveElectron(OrbitalToFree-1,1);
>> 170 dynElectronOccupancy.AddElectron(OrbitalToFill-1,1);
>> 171 // dynElectronOccupancy.DumpInfo(); // DEBUG
217 } 172 }
218 else << 173
>> 174 if (OrbitalToFill == 0)
219 { 175 {
220 fpMolecularConfiguration = nullptr; << 176 dynElectronOccupancy.RemoveElectron(OrbitalToFree-1,1);
221 G4Exception( << 177 // dynElectronOccupancy.DumpInfo(); // DEBUG
222 "G4Molecule::G4Molecule(G4Molecule <<
223 "G4int OrbitalToFree, G4int Orbita <<
224 "G4Molecule_wrong_usage_of_constru <<
225 FatalErrorInArgument, <<
226 "If you want to use this construct <<
227 "first defined with electron occup <<
228 } 178 }
>> 179
>> 180 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition, dynElectronOccupancy);
229 } 181 }
230 182
231 //____________________________________________ <<
232 /** Specific builder for water molecules to be 183 /** Specific builder for water molecules to be used in Geant4-DNA,
233 * the last option Excitation is true if the m 184 * the last option Excitation is true if the molecule is excited, is
234 * false is the molecule is ionized. 185 * false is the molecule is ionized.
235 */ 186 */
236 G4Molecule::G4Molecule(G4MoleculeDefinition* p <<
237 G4int level, <<
238 G4bool excitation) <<
239 : G4VUserTrackInformation("G4Molecule") <<
240 { <<
241 if (pMoleculeDefinition->GetGroundStateEle <<
242 { <<
243 G4ElectronOccupancy dynElectronOccupan <<
244 187
245 if (excitation) << 188 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition, G4int Level, G4bool Excitation):
246 { << 189 G4VUserTrackInformation("G4Molecule"), G4IT()
247 dynElectronOccupancy.RemoveElectro << 190 {
248 dynElectronOccupancy.AddElectron(5 << 191 G4ElectronOccupancy dynElectronOccupancy (*moleculeDefinition->GetGroundStateElectronOccupancy());
249 // dynElectronOccupancy.DumpInfo() <<
250 } <<
251 else <<
252 { <<
253 dynElectronOccupancy.RemoveElectro <<
254 // dynElectronOccupancy.DumpInfo() <<
255 } <<
256 192
257 fpMolecularConfiguration = G4Molecular << 193 if (Excitation == true)
258 dynElectronOccupancy); <<
259 } <<
260 else <<
261 { 194 {
262 fpMolecularConfiguration = nullptr; << 195 dynElectronOccupancy.RemoveElectron(Level,1);
263 G4Exception( << 196 dynElectronOccupancy.AddElectron(5,1);
264 "G4Molecule::G4Molecule(G4Molecule << 197 // dynElectronOccupancy.DumpInfo(); // DEBUG
265 "G4int OrbitalToFree, G4int Orbita <<
266 "G4Molecule_wrong_usage_of_constru <<
267 FatalErrorInArgument, <<
268 "If you want to use this construct <<
269 "first defined with electron occup <<
270 } 198 }
271 } <<
272 199
273 //____________________________________________ << 200 if (Excitation == false)
>> 201 {
>> 202 dynElectronOccupancy.RemoveElectron(Level,1);
>> 203 // dynElectronOccupancy.DumpInfo(); // DEBUG
>> 204 }
274 205
275 G4Molecule::G4Molecule(const G4MolecularConfig << 206 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition, dynElectronOccupancy);
276 { <<
277 fpMolecularConfiguration = pMolecularConfi <<
278 } 207 }
279 208
280 //____________________________________________ << 209 void G4Molecule::SetElectronOccupancy(const G4ElectronOccupancy* occ)
281 <<
282 void G4Molecule::SetElectronOccupancy(const G4 <<
283 { 210 {
284 fpMolecularConfiguration = << 211 fpMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(fpMolecularConfiguration->GetDefinition(), *occ);
285 G4MolecularConfiguration::GetOrCreateM <<
286 <<
287 } 212 }
288 213
289 //____________________________________________ << 214 /** Method used in Geant4-DNA to excite water molecules
290 << 215 */
291 void G4Molecule::ExciteMolecule(G4int excitati << 216 void G4Molecule::ExciteMolecule(G4int ExcitedLevel)
292 { 217 {
293 fpMolecularConfiguration = fpMolecularConf << 218 fpMolecularConfiguration = fpMolecularConfiguration->ExciteMolecule(ExcitedLevel);
294 } 219 }
295 220
296 //____________________________________________ << 221 /** Method used in Geant4-DNA to ionize water molecules
297 << 222 */
298 void G4Molecule::IonizeMolecule(G4int ionizati << 223 void G4Molecule::IonizeMolecule(G4int IonizedLevel)
299 { 224 {
300 fpMolecularConfiguration = fpMolecularConf << 225 fpMolecularConfiguration = fpMolecularConfiguration->IonizeMolecule(IonizedLevel);
301 } 226 }
302 227
303 //____________________________________________ <<
304 <<
305 void G4Molecule::AddElectron(G4int orbit, G4in 228 void G4Molecule::AddElectron(G4int orbit, G4int number)
306 { 229 {
307 fpMolecularConfiguration = fpMolecularConf << 230 fpMolecularConfiguration = fpMolecularConfiguration->AddElectron(orbit,number);
308 } 231 }
309 232
310 //____________________________________________ << 233 void G4Molecule::RemoveElectron(G4int orbit,G4int number)
311 <<
312 void G4Molecule::RemoveElectron(G4int orbit, G <<
313 { 234 {
314 fpMolecularConfiguration = << 235 fpMolecularConfiguration = fpMolecularConfiguration->RemoveElectron(orbit,number);
315 fpMolecularConfiguration->RemoveElectr <<
316 } 236 }
317 237
318 //____________________________________________ << 238 void G4Molecule::MoveOneElectron(G4int orbitToFree,G4int orbitToFill)
319 <<
320 void G4Molecule::MoveOneElectron(G4int orbitTo <<
321 { 239 {
322 fpMolecularConfiguration = << 240 fpMolecularConfiguration = fpMolecularConfiguration->MoveOneElectron(orbitToFree,orbitToFill);
323 fpMolecularConfiguration->MoveOneElect <<
324 } 241 }
325 242
326 //____________________________________________ <<
327 <<
328 const G4String& G4Molecule::GetName() const 243 const G4String& G4Molecule::GetName() const
329 { 244 {
330 return fpMolecularConfiguration->GetName() 245 return fpMolecularConfiguration->GetName();
331 } 246 }
332 247
333 //____________________________________________ <<
334 <<
335 const G4String& G4Molecule::GetFormatedName() <<
336 { <<
337 return fpMolecularConfiguration->GetFormat <<
338 } <<
339 <<
340 //____________________________________________ <<
341 <<
342 G4int G4Molecule::GetAtomsNumber() const 248 G4int G4Molecule::GetAtomsNumber() const
343 { 249 {
344 return fpMolecularConfiguration->GetAtomsN 250 return fpMolecularConfiguration->GetAtomsNumber();
345 } 251 }
346 252
347 //____________________________________________ <<
348 <<
349 G4double G4Molecule::GetNbElectrons() const 253 G4double G4Molecule::GetNbElectrons() const
350 { 254 {
351 return fpMolecularConfiguration->GetNbElec 255 return fpMolecularConfiguration->GetNbElectrons();
352 } 256 }
353 257
354 //____________________________________________ <<
355 <<
356 void G4Molecule::PrintState() const 258 void G4Molecule::PrintState() const
357 { 259 {
358 fpMolecularConfiguration->PrintState(); 260 fpMolecularConfiguration->PrintState();
359 } 261 }
360 262
361 //____________________________________________ << 263 G4Track * G4Molecule::BuildTrack(G4double globalTime, const G4ThreeVector& Position)
362 <<
363 G4Track* G4Molecule::BuildTrack(G4double globa <<
364 const G4Three <<
365 { 264 {
366 if (fpTrack != nullptr) << 265 if(fpTrack != 0)
367 { 266 {
368 G4Exception("G4Molecule::BuildTrack", << 267 G4Exception("G4Molecule::BuildTrack","Molecule001",
369 "A track was already assig << 268 FatalErrorInArgument,"A track was already assigned to this molecule");
370 } 269 }
371 270
372 // Kinetic Values 271 // Kinetic Values
373 // Set a random direction to the molecule 272 // Set a random direction to the molecule
374 G4double costheta = (2 * G4UniformRand() - << 273 G4double costheta = (2*G4UniformRand()-1);
375 G4double theta = acos(costheta); << 274 G4double theta = acos (costheta);
376 G4double phi = 2 * pi * G4UniformRand(); << 275 G4double phi = 2*pi*G4UniformRand();
377 276
378 G4double xMomentum = cos(phi) * sin(theta) << 277 G4double xMomentum = cos(phi)* sin(theta);
379 G4double yMomentum = sin(theta) * sin(phi) << 278 G4double yMomentum = sin(theta)*sin(phi);
380 G4double zMomentum = costheta; 279 G4double zMomentum = costheta;
381 280
382 G4ThreeVector MomentumDirection(xMomentum, 281 G4ThreeVector MomentumDirection(xMomentum, yMomentum, zMomentum);
383 G4double KineticEnergy = GetKineticEnergy( 282 G4double KineticEnergy = GetKineticEnergy();
384 283
385 auto dynamicParticle = new G4DynamicParti << 284 G4DynamicParticle* dynamicParticle = new G4DynamicParticle(fpMolecularConfiguration->GetDefinition(),
386 fpMolecularConfiguration->GetDefinitio << 285 MomentumDirection,
387 KineticEnergy); << 286 KineticEnergy);
388 287
389 if (G4VMoleculeCounter::Instance()->InUse( << 288 if(G4MoleculeCounter::GetMoleculeCounter()->InUse())
390 { << 289 G4MoleculeCounter::GetMoleculeCounter()->AddAMoleculeAtTime(*this,globalTime);
391 G4VMoleculeCounter::Instance()-> <<
392 AddAMoleculeAtTime(fpMolecularConf <<
393 globalTime, <<
394 &(fpTrack->GetP <<
395 } <<
396 290
397 //Set the Track 291 //Set the Track
398 fpTrack = new G4Track(dynamicParticle, glo << 292 fpTrack = new G4Track(dynamicParticle, globalTime, Position);
399 fpTrack->SetUserInformation(this); << 293 fpTrack -> SetUserInformation (this);
400 294
401 return fpTrack; 295 return fpTrack;
402 } 296 }
403 297
404 //____________________________________________ <<
405 <<
406 G4double G4Molecule::GetKineticEnergy() const 298 G4double G4Molecule::GetKineticEnergy() const
407 { 299 {
408 //// 300 ////
409 // Ideal Gaz case 301 // Ideal Gaz case
410 double v = GetDiffusionVelocity(); 302 double v = GetDiffusionVelocity();
411 double E = (fpMolecularConfiguration->GetM << 303 double E = (fpMolecularConfiguration->GetMass()/(c_squared))*(v*v)/2.;
412 //// 304 ////
413 return E; 305 return E;
414 } 306 }
415 307
416 //____________________________________________ <<
417 <<
418 G4double G4Molecule::GetDiffusionVelocity() co 308 G4double G4Molecule::GetDiffusionVelocity() const
419 { 309 {
420 double moleculeMass = fpMolecularConfigura << 310 double moleculeMass = fpMolecularConfiguration->GetMass()/(c_squared);
421 311
422 //// 312 ////
423 // Different possibilities 313 // Different possibilities
424 //// 314 ////
425 // Ideal Gaz case : Maxwell Boltzmann Dist 315 // Ideal Gaz case : Maxwell Boltzmann Distribution
426 // double sigma = k_Boltzmann * fgTempe 316 // double sigma = k_Boltzmann * fgTemperature / mass;
427 // return G4RandGauss::shoot( 0, sigma 317 // return G4RandGauss::shoot( 0, sigma );
428 //// 318 ////
429 // Ideal Gaz case : mean velocity from equ 319 // Ideal Gaz case : mean velocity from equipartition theorem
430 return sqrt(3 * k_Boltzmann * << 320 return sqrt(3*k_Boltzmann*fgTemperature/moleculeMass);
431 G4MolecularConfiguration::GetG <<
432 //// 321 ////
433 // Using this approximation for liquid is 322 // Using this approximation for liquid is wrong
434 // However the brownian process avoid taki 323 // However the brownian process avoid taking
435 // care of energy consideration and plays 324 // care of energy consideration and plays only
436 // with positions 325 // with positions
437 } 326 }
438 327
439 //____________________________________________ <<
440 <<
441 // added - to be transformed in a "Decay metho 328 // added - to be transformed in a "Decay method"
442 const vector<const G4MolecularDissociationChan << 329 const vector <const G4MolecularDecayChannel*>* G4Molecule::GetDecayChannel() const
443 G4Molecule::GetDissociationChannels() const <<
444 { <<
445 return fpMolecularConfiguration->GetDissoc <<
446 } <<
447 <<
448 //____________________________________________ <<
449 <<
450 G4int G4Molecule::GetFakeParticleID() const <<
451 { 330 {
452 return fpMolecularConfiguration->GetFakePa << 331 return fpMolecularConfiguration->GetDecayChannel();
453 } 332 }
454 333
455 //____________________________________________ <<
456 <<
457 G4int G4Molecule::GetMoleculeID() const 334 G4int G4Molecule::GetMoleculeID() const
458 { 335 {
459 return fpMolecularConfiguration->GetMolecu 336 return fpMolecularConfiguration->GetMoleculeID();
460 } 337 }
461 338
462 //____________________________________________ << 339 void G4Molecule::SetDecayTime(G4double dynDecayTime)
>> 340 {
>> 341 fpMolecularConfiguration->SetDecayTime(dynDecayTime);
>> 342 }
463 343
464 G4double G4Molecule::GetDecayTime() const 344 G4double G4Molecule::GetDecayTime() const
465 { 345 {
466 return fpMolecularConfiguration->GetDecayT 346 return fpMolecularConfiguration->GetDecayTime();
467 } 347 }
468 348
469 //____________________________________________ << 349 void G4Molecule::SetVanDerVaalsRadius(G4double dynVanDerVaalsRadius)
>> 350 {
>> 351 fpMolecularConfiguration->SetVanDerVaalsRadius(dynVanDerVaalsRadius);
>> 352 }
470 353
471 G4double G4Molecule::GetVanDerVaalsRadius() co 354 G4double G4Molecule::GetVanDerVaalsRadius() const
472 { 355 {
473 return fpMolecularConfiguration->GetVanDer 356 return fpMolecularConfiguration->GetVanDerVaalsRadius();
474 } 357 }
475 358
476 //____________________________________________ <<
477 <<
478 G4int G4Molecule::GetCharge() const 359 G4int G4Molecule::GetCharge() const
479 { 360 {
480 return fpMolecularConfiguration->GetCharge << 361 return fpMolecularConfiguration->GetCharge() ;
481 } 362 }
482 363
483 //____________________________________________ << 364 void G4Molecule::SetMass(G4double aMass)
>> 365 {
>> 366 fpMolecularConfiguration->SetMass(aMass);
>> 367 }
484 368
485 G4double G4Molecule::GetMass() const 369 G4double G4Molecule::GetMass() const
486 { 370 {
487 return fpMolecularConfiguration->GetMass() 371 return fpMolecularConfiguration->GetMass();
488 } 372 }
489 373
490 //____________________________________________ <<
491 <<
492 const G4ElectronOccupancy* G4Molecule::GetElec 374 const G4ElectronOccupancy* G4Molecule::GetElectronOccupancy() const
493 { 375 {
494 return fpMolecularConfiguration->GetElectr 376 return fpMolecularConfiguration->GetElectronOccupancy();
495 } 377 }
496 378
497 //____________________________________________ <<
498 <<
499 const G4MoleculeDefinition* G4Molecule::GetDef 379 const G4MoleculeDefinition* G4Molecule::GetDefinition() const
500 { 380 {
501 return fpMolecularConfiguration->GetDefini 381 return fpMolecularConfiguration->GetDefinition();
502 } 382 }
503 383
504 //____________________________________________ << 384 void G4Molecule::SetDiffusionCoefficient(G4double dynDiffusionCoefficient)
505 <<
506 G4double G4Molecule::GetDiffusionCoefficient() <<
507 { 385 {
508 return fpMolecularConfiguration->GetDiffus << 386 fpMolecularConfiguration->SetDiffusionCoefficient(dynDiffusionCoefficient);
509 } 387 }
510 388
511 //____________________________________________ << 389 G4double G4Molecule::GetDiffusionCoefficient() const
512 <<
513 G4double G4Molecule::GetDiffusionCoefficient(c <<
514 d <<
515 { 390 {
516 return fpMolecularConfiguration->GetDiffus << 391 return fpMolecularConfiguration->GetDiffusionCoefficient();
517 <<
518 } 392 }
519 393
520 //____________________________________________ << 394 G4MolecularConfiguration* G4Molecule::GetMolecularConfiguration() const
521 <<
522 const G4MolecularConfiguration* G4Molecule::Ge <<
523 { 395 {
524 return fpMolecularConfiguration; << 396 return fpMolecularConfiguration ;
525 } 397 }
526 398
527 //____________________________________________ << 399 void G4Molecule::SetGlobalTemperature(G4double temperature)
528 <<
529 const G4String& G4Molecule::GetLabel() const <<
530 { 400 {
531 return fpMolecularConfiguration->GetLabel( << 401 fgTemperature = temperature;
532 } 402 }
533 403
534 //____________________________________________ << 404 G4double G4Molecule::GetGlobalTemperature()
535 <<
536 void G4Molecule::ChangeConfigurationToLabel(co <<
537 { 405 {
538 // TODO check fpMolecularConfiguration alr << 406 return fgTemperature;
539 // and new one as well <<
540 // TODO notify for stack change <<
541 fpMolecularConfiguration = G4MolecularConf <<
542 fpMolecularConfiguration->GetDefinitio <<
543 <<
544 assert(fpMolecularConfiguration != nullptr <<
545 } 407 }
546 408