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