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26 // 26 //
27 27
28 #include "G4DNABornIonisationModel2.hh" 28 #include "G4DNABornIonisationModel2.hh"
29 #include "G4PhysicalConstants.hh" 29 #include "G4PhysicalConstants.hh"
30 #include "G4SystemOfUnits.hh" 30 #include "G4SystemOfUnits.hh"
31 #include "G4UAtomicDeexcitation.hh" 31 #include "G4UAtomicDeexcitation.hh"
32 #include "G4LossTableManager.hh" 32 #include "G4LossTableManager.hh"
33 #include "G4DNAChemistryManager.hh" 33 #include "G4DNAChemistryManager.hh"
34 #include "G4DNAMolecularMaterial.hh" 34 #include "G4DNAMolecularMaterial.hh"
35 #include "G4DNABornAngle.hh" 35 #include "G4DNABornAngle.hh"
36 #include "G4DeltaAngle.hh" 36 #include "G4DeltaAngle.hh"
37 #include "G4Exp.hh" 37 #include "G4Exp.hh"
38 38
39 //....oooOO0OOooo........oooOO0OOooo........oo 39 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
40 40
41 using namespace std; 41 using namespace std;
42 42
43 //....oooOO0OOooo........oooOO0OOooo........oo 43 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
44 44
45 G4DNABornIonisationModel2::G4DNABornIonisation 45 G4DNABornIonisationModel2::G4DNABornIonisationModel2(const G4ParticleDefinition*,
46 46 const G4String& nam) :
47 G4VEmModel(nam) << 47 G4VEmModel(nam), isInitialised(false)
48 { 48 {
49 verboseLevel = 0; 49 verboseLevel = 0;
50 // Verbosity scale: 50 // Verbosity scale:
51 // 0 = nothing 51 // 0 = nothing
52 // 1 = warning for energy non-conservation 52 // 1 = warning for energy non-conservation
53 // 2 = details of energy budget 53 // 2 = details of energy budget
54 // 3 = calculation of cross sections, file o 54 // 3 = calculation of cross sections, file openings, sampling of atoms
55 // 4 = entering in methods 55 // 4 = entering in methods
56 56
57 if (verboseLevel > 0) 57 if (verboseLevel > 0)
58 { 58 {
59 G4cout << "Born ionisation model is constr 59 G4cout << "Born ionisation model is constructed " << G4endl;
60 } 60 }
61 61
62 // Mark this model as "applicable" for atomi 62 // Mark this model as "applicable" for atomic deexcitation
63 63
64 SetDeexcitationFlag(true); 64 SetDeexcitationFlag(true);
65 fAtomDeexcitation = nullptr; << 65 fAtomDeexcitation = 0;
66 fParticleChangeForGamma = nullptr; << 66 fParticleChangeForGamma = 0;
67 fpMolWaterDensity = nullptr; << 67 fpMolWaterDensity = 0;
68 fTableData = nullptr; << 68 fTableData = 0;
69 fLowEnergyLimit = 0; 69 fLowEnergyLimit = 0;
70 fHighEnergyLimit = 0; 70 fHighEnergyLimit = 0;
71 fParticleDef = nullptr; << 71 fParticleDef = 0;
72 72
73 // Define default angular generator 73 // Define default angular generator
74 74
75 SetAngularDistribution(new G4DNABornAngle()) 75 SetAngularDistribution(new G4DNABornAngle());
76 76
77 // Selection of computation method 77 // Selection of computation method
78 78
79 fasterCode = false; 79 fasterCode = false;
80 80
81 // Selection of stationary mode 81 // Selection of stationary mode
82 82
83 statCode = false; 83 statCode = false;
84 84
85 // Selection of SP scaling 85 // Selection of SP scaling
86 86
87 spScaling = true; 87 spScaling = true;
88 } 88 }
89 89
90 //....oooOO0OOooo........oooOO0OOooo........oo 90 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
91 91
92 G4DNABornIonisationModel2::~G4DNABornIonisatio 92 G4DNABornIonisationModel2::~G4DNABornIonisationModel2()
93 { 93 {
94 // Cross section 94 // Cross section
95 95
96 << 96 if (fTableData)
97 delete fTableData; 97 delete fTableData;
98 98
99 // Final state 99 // Final state
100 100
101 fVecm.clear(); 101 fVecm.clear();
102 } 102 }
103 103
104 //....oooOO0OOooo........oooOO0OOooo........oo 104 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
105 105
106 void G4DNABornIonisationModel2::Initialise(con 106 void G4DNABornIonisationModel2::Initialise(const G4ParticleDefinition* particle,
107 con 107 const G4DataVector& /*cuts*/)
108 { 108 {
109 109
110 if (verboseLevel > 3) 110 if (verboseLevel > 3)
111 { 111 {
112 G4cout << "Calling G4DNABornIonisationMode 112 G4cout << "Calling G4DNABornIonisationModel2::Initialise()" << G4endl;
113 } 113 }
114 114
115 if(fParticleDef != nullptr && particle != fP << 115 if(fParticleDef != 0 && particle != fParticleDef)
116 { 116 {
117 G4ExceptionDescription description; 117 G4ExceptionDescription description;
118 description << "You are trying to initiali 118 description << "You are trying to initialized G4DNABornIonisationModel2 "
119 "for particle " 119 "for particle "
120 << particle->GetParticleName() 120 << particle->GetParticleName()
121 << G4endl; 121 << G4endl;
122 description << "G4DNABornIonisationModel2 122 description << "G4DNABornIonisationModel2 was already initialised "
123 "for particle:" << fParticleDef->GetPartic 123 "for particle:" << fParticleDef->GetParticleName() << G4endl;
124 G4Exception("G4DNABornIonisationModel2::In 124 G4Exception("G4DNABornIonisationModel2::Initialise","bornIonInit",
125 FatalException,description); 125 FatalException,description);
126 } 126 }
127 127
128 fParticleDef = particle; 128 fParticleDef = particle;
129 129
130 // Energy limits 130 // Energy limits
131 const char* path = G4FindDataDir("G4LEDATA") << 131 char *path = getenv("G4LEDATA");
132 132
133 // *** 133 // ***
134 134
135 G4String particleName = particle->GetParticl 135 G4String particleName = particle->GetParticleName();
136 std::ostringstream fullFileName; 136 std::ostringstream fullFileName;
137 fullFileName << path; 137 fullFileName << path;
138 138
139 if(particleName == "e-") 139 if(particleName == "e-")
140 { 140 {
141 fTableFile = "dna/sigma_ionisation_e_born" 141 fTableFile = "dna/sigma_ionisation_e_born";
142 fLowEnergyLimit = 11.*eV; 142 fLowEnergyLimit = 11.*eV;
143 fHighEnergyLimit = 1.*MeV; 143 fHighEnergyLimit = 1.*MeV;
144 144
145 if (fasterCode) 145 if (fasterCode)
146 { 146 {
147 fullFileName << "/dna/sigmadiff_cumulate 147 fullFileName << "/dna/sigmadiff_cumulated_ionisation_e_born_hp.dat";
148 } 148 }
149 else 149 else
150 { 150 {
151 fullFileName << "/dna/sigmadiff_ionisati 151 fullFileName << "/dna/sigmadiff_ionisation_e_born.dat";
152 } 152 }
153 } 153 }
154 else if(particleName == "proton") 154 else if(particleName == "proton")
155 { 155 {
156 fTableFile = "dna/sigma_ionisation_p_born" 156 fTableFile = "dna/sigma_ionisation_p_born";
157 fLowEnergyLimit = 500. * keV; 157 fLowEnergyLimit = 500. * keV;
158 fHighEnergyLimit = 100. * MeV; 158 fHighEnergyLimit = 100. * MeV;
159 159
160 if (fasterCode) 160 if (fasterCode)
161 { 161 {
162 fullFileName << "/dna/sigmadiff_cumulate 162 fullFileName << "/dna/sigmadiff_cumulated_ionisation_p_born_hp.dat";
163 } 163 }
164 else 164 else
165 { 165 {
166 fullFileName << "/dna/sigmadiff_ionisati 166 fullFileName << "/dna/sigmadiff_ionisation_p_born.dat";
167 } 167 }
168 } 168 }
169 169
170 // Cross section 170 // Cross section
171 171
172 G4double scaleFactor = (1.e-22 / 3.343) * m* 172 G4double scaleFactor = (1.e-22 / 3.343) * m*m;
173 fTableData = new G4DNACrossSectionDataSet(ne 173 fTableData = new G4DNACrossSectionDataSet(new G4LogLogInterpolation, eV,scaleFactor );
174 fTableData->LoadData(fTableFile); 174 fTableData->LoadData(fTableFile);
175 175
176 // Final state 176 // Final state
177 177
178 std::ifstream diffCrossSection(fullFileName. 178 std::ifstream diffCrossSection(fullFileName.str().c_str());
179 179
180 if (!diffCrossSection) 180 if (!diffCrossSection)
181 { 181 {
182 G4ExceptionDescription description; 182 G4ExceptionDescription description;
183 description << "Missing data file:" << G4e 183 description << "Missing data file:" << G4endl << fullFileName.str() << G4endl;
184 G4Exception("G4DNABornIonisationModel2::In 184 G4Exception("G4DNABornIonisationModel2::Initialise","em0003",
185 FatalException,description); 185 FatalException,description);
186 } 186 }
187 187
188 // Clear the arrays for re-initialization ca 188 // Clear the arrays for re-initialization case (MT mode)
189 // March 25th, 2014 - Vaclav Stepan, Sebasti 189 // March 25th, 2014 - Vaclav Stepan, Sebastien Incerti
190 190
191 fTdummyVec.clear(); 191 fTdummyVec.clear();
192 fVecm.clear(); 192 fVecm.clear();
193 193
194 for (int j=0; j<5; j++) 194 for (int j=0; j<5; j++)
195 { 195 {
196 fProbaShellMap[j].clear(); 196 fProbaShellMap[j].clear();
197 fDiffCrossSectionData[j].clear(); 197 fDiffCrossSectionData[j].clear();
198 fNrjTransfData[j].clear(); 198 fNrjTransfData[j].clear();
199 } 199 }
200 200
201 // 201 //
202 202
203 fTdummyVec.push_back(0.); 203 fTdummyVec.push_back(0.);
204 while(!diffCrossSection.eof()) 204 while(!diffCrossSection.eof())
205 { 205 {
206 G4double tDummy; 206 G4double tDummy;
207 G4double eDummy; 207 G4double eDummy;
208 diffCrossSection>>tDummy>>eDummy; 208 diffCrossSection>>tDummy>>eDummy;
209 if (tDummy != fTdummyVec.back()) fTdummyVe 209 if (tDummy != fTdummyVec.back()) fTdummyVec.push_back(tDummy);
210 210
211 G4double tmp; 211 G4double tmp;
212 for (int j=0; j<5; j++) 212 for (int j=0; j<5; j++)
213 { 213 {
214 diffCrossSection>> tmp; 214 diffCrossSection>> tmp;
215 215
216 fDiffCrossSectionData[j][tDummy][eDummy] 216 fDiffCrossSectionData[j][tDummy][eDummy] = tmp;
217 217
218 if (fasterCode) 218 if (fasterCode)
219 { 219 {
220 fNrjTransfData[j][tDummy][fDiffCrossSe 220 fNrjTransfData[j][tDummy][fDiffCrossSectionData[j][tDummy][eDummy]]=eDummy;
221 fProbaShellMap[j][tDummy].push_back(fD 221 fProbaShellMap[j][tDummy].push_back(fDiffCrossSectionData[j][tDummy][eDummy]);
222 } 222 }
223 223
224 // SI - only if eof is not reached 224 // SI - only if eof is not reached
225 if (!diffCrossSection.eof() && !fasterCo 225 if (!diffCrossSection.eof() && !fasterCode) fDiffCrossSectionData[j][tDummy][eDummy]*=scaleFactor;
226 226
227 if (!fasterCode) fVecm[tDummy].push_back 227 if (!fasterCode) fVecm[tDummy].push_back(eDummy);
228 228
229 } 229 }
230 } 230 }
231 231
232 // 232 //
233 SetLowEnergyLimit(fLowEnergyLimit); 233 SetLowEnergyLimit(fLowEnergyLimit);
234 SetHighEnergyLimit(fHighEnergyLimit); 234 SetHighEnergyLimit(fHighEnergyLimit);
235 235
236 if( verboseLevel>0 ) 236 if( verboseLevel>0 )
237 { 237 {
238 G4cout << "Born ionisation model is initia 238 G4cout << "Born ionisation model is initialized " << G4endl
239 << "Energy range: " 239 << "Energy range: "
240 << LowEnergyLimit() / eV << " eV - " 240 << LowEnergyLimit() / eV << " eV - "
241 << HighEnergyLimit() / keV << " keV for " 241 << HighEnergyLimit() / keV << " keV for "
242 << particle->GetParticleName() 242 << particle->GetParticleName()
243 << G4endl; 243 << G4endl;
244 } 244 }
245 245
246 // Initialize water density pointer 246 // Initialize water density pointer
247 247
248 fpMolWaterDensity = G4DNAMolecularMaterial:: 248 fpMolWaterDensity = G4DNAMolecularMaterial::Instance()->
249 GetNumMolPerVolTableFor(G4Material::GetMater 249 GetNumMolPerVolTableFor(G4Material::GetMaterial("G4_WATER"));
250 250
251 // AD 251 // AD
252 252
253 fAtomDeexcitation = G4LossTableManager::Inst 253 fAtomDeexcitation = G4LossTableManager::Instance()->AtomDeexcitation();
254 254
255 if (isInitialised) 255 if (isInitialised)
256 { return;} 256 { return;}
257 fParticleChangeForGamma = GetParticleChangeF 257 fParticleChangeForGamma = GetParticleChangeForGamma();
258 isInitialised = true; 258 isInitialised = true;
259 } 259 }
260 260
261 //....oooOO0OOooo........oooOO0OOooo........oo 261 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
262 262
263 G4double G4DNABornIonisationModel2::CrossSecti 263 G4double G4DNABornIonisationModel2::CrossSectionPerVolume(const G4Material* material,
264 264 const G4ParticleDefinition* particleDefinition,
265 265 G4double ekin,
266 266 G4double,
267 267 G4double)
268 { 268 {
269 if (verboseLevel > 3) 269 if (verboseLevel > 3)
270 { 270 {
271 G4cout << "Calling CrossSectionPerVolume() 271 G4cout << "Calling CrossSectionPerVolume() of G4DNABornIonisationModel2"
272 << G4endl; 272 << G4endl;
273 } 273 }
274 274
275 if (particleDefinition != fParticleDef) retu 275 if (particleDefinition != fParticleDef) return 0;
276 276
277 // Calculate total cross section for model 277 // Calculate total cross section for model
278 278
279 G4double sigma=0; 279 G4double sigma=0;
280 280
281 G4double waterDensity = (*fpMolWaterDensity) 281 G4double waterDensity = (*fpMolWaterDensity)[material->GetIndex()];
282 282
283 if (ekin >= fLowEnergyLimit && ekin <= fHigh 283 if (ekin >= fLowEnergyLimit && ekin <= fHighEnergyLimit)
284 { 284 {
285 sigma = fTableData->FindValue(ekin); 285 sigma = fTableData->FindValue(ekin);
286 286
287 // ICRU49 electronic SP scaling - ZF, SI 287 // ICRU49 electronic SP scaling - ZF, SI
288 288
289 if (particleDefinition == G4Proton::Proton 289 if (particleDefinition == G4Proton::ProtonDefinition() && ekin < 70*MeV && spScaling)
290 { 290 {
291 G4double A = 1.39241700556072800000E-009 291 G4double A = 1.39241700556072800000E-009 ;
292 G4double B = -8.52610412942622630000E-00 292 G4double B = -8.52610412942622630000E-002 ;
293 sigma = sigma * G4Exp(A*(ekin/eV)+B); 293 sigma = sigma * G4Exp(A*(ekin/eV)+B);
294 } 294 }
295 // 295 //
296 } 296 }
297 297
298 if (verboseLevel > 2) 298 if (verboseLevel > 2)
299 { 299 {
300 G4cout << "_______________________________ 300 G4cout << "__________________________________" << G4endl;
301 G4cout << "G4DNABornIonisationModel2 - XS 301 G4cout << "G4DNABornIonisationModel2 - XS INFO START" << G4endl;
302 G4cout << "Kinetic energy(eV)=" << ekin/eV 302 G4cout << "Kinetic energy(eV)=" << ekin/eV << " particle : " << particleDefinition->GetParticleName() << G4endl;
303 G4cout << "Cross section per water molecul 303 G4cout << "Cross section per water molecule (cm^2)=" << sigma/cm/cm << G4endl;
304 G4cout << "Cross section per water molecul 304 G4cout << "Cross section per water molecule (cm^-1)=" << sigma*waterDensity/(1./cm) << G4endl;
305 G4cout << "G4DNABornIonisationModel2 - XS 305 G4cout << "G4DNABornIonisationModel2 - XS INFO END" << G4endl;
306 } 306 }
307 307
308 return sigma*waterDensity; 308 return sigma*waterDensity;
309 } 309 }
310 310
311 //....oooOO0OOooo........oooOO0OOooo........oo 311 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
312 312
313 void G4DNABornIonisationModel2::SampleSecondar 313 void G4DNABornIonisationModel2::SampleSecondaries(std::vector<G4DynamicParticle*>* fvect,
314 314 const G4MaterialCutsCouple* couple,
315 315 const G4DynamicParticle* particle,
316 316 G4double,
317 317 G4double)
318 { 318 {
319 319
320 if (verboseLevel > 3) 320 if (verboseLevel > 3)
321 { 321 {
322 G4cout << "Calling SampleSecondaries() of 322 G4cout << "Calling SampleSecondaries() of G4DNABornIonisationModel2"
323 << G4endl; 323 << G4endl;
324 } 324 }
325 325
326 G4double k = particle->GetKineticEnergy(); 326 G4double k = particle->GetKineticEnergy();
327 327
328 if (k >= fLowEnergyLimit && k <= fHighEnergy 328 if (k >= fLowEnergyLimit && k <= fHighEnergyLimit)
329 { 329 {
330 G4ParticleMomentum primaryDirection = part 330 G4ParticleMomentum primaryDirection = particle->GetMomentumDirection();
331 G4double particleMass = particle->GetDefin 331 G4double particleMass = particle->GetDefinition()->GetPDGMass();
332 G4double totalEnergy = k + particleMass; 332 G4double totalEnergy = k + particleMass;
333 G4double pSquare = k * (totalEnergy + part 333 G4double pSquare = k * (totalEnergy + particleMass);
334 G4double totalMomentum = std::sqrt(pSquare 334 G4double totalMomentum = std::sqrt(pSquare);
335 335
336 G4int ionizationShell = 0; 336 G4int ionizationShell = 0;
337 337
338 if (!fasterCode) ionizationShell = RandomS 338 if (!fasterCode) ionizationShell = RandomSelect(k);
339 339
340 // SI: The following protection is necessa 340 // SI: The following protection is necessary to avoid infinite loops :
341 // sigmadiff_ionisation_e_born.dat has no 341 // sigmadiff_ionisation_e_born.dat has non zero partial xs at 18 eV for shell 3 (ionizationShell ==2)
342 // sigmadiff_cumulated_ionisation_e_born. 342 // sigmadiff_cumulated_ionisation_e_born.dat has zero cumulated partial xs at 18 eV for shell 3 (ionizationShell ==2)
343 // this is due to the fact that the max a 343 // this is due to the fact that the max allowed transfered energy is (18+10.79)/2=17.025 eV and only transfered energies
344 // strictly above this value have non zer 344 // strictly above this value have non zero partial xs in sigmadiff_ionisation_e_born.dat (starting at trans = 17.12 eV)
345 345
346 if (fasterCode) 346 if (fasterCode)
347 do 347 do
348 { 348 {
349 ionizationShell = RandomSelect(k); 349 ionizationShell = RandomSelect(k);
350 } while (k<19*eV && ionizationShell==2 && 350 } while (k<19*eV && ionizationShell==2 && particle->GetDefinition()==G4Electron::ElectronDefinition());
351 351
352 G4double secondaryKinetic=-1000*eV; 352 G4double secondaryKinetic=-1000*eV;
353 353
354 if (!fasterCode) << 354 if (fasterCode == false)
355 { 355 {
356 secondaryKinetic = RandomizeEjectedElect 356 secondaryKinetic = RandomizeEjectedElectronEnergy(particle->GetDefinition(),k,ionizationShell);
357 } 357 }
358 else 358 else
359 { 359 {
360 secondaryKinetic = RandomizeEjectedElect 360 secondaryKinetic = RandomizeEjectedElectronEnergyFromCumulatedDcs(particle->GetDefinition(),k,ionizationShell);
361 } 361 }
362 362
363 G4int Z = 8; 363 G4int Z = 8;
364 364
365 G4ThreeVector deltaDirection = 365 G4ThreeVector deltaDirection =
366 GetAngularDistribution()->SampleDirectionF 366 GetAngularDistribution()->SampleDirectionForShell(particle, secondaryKinetic,
367 Z, ionizationShell, 367 Z, ionizationShell,
368 couple->GetMaterial()); 368 couple->GetMaterial());
369 369
370 if (secondaryKinetic>0) 370 if (secondaryKinetic>0)
371 { 371 {
372 auto dp = new G4DynamicParticle (G4Elec << 372 G4DynamicParticle* dp = new G4DynamicParticle (G4Electron::Electron(),deltaDirection,secondaryKinetic);
373 fvect->push_back(dp); 373 fvect->push_back(dp);
374 } 374 }
375 375
376 if (particle->GetDefinition() == G4Electro 376 if (particle->GetDefinition() == G4Electron::ElectronDefinition())
377 { 377 {
378 G4double deltaTotalMomentum = std::sqrt( 378 G4double deltaTotalMomentum = std::sqrt(secondaryKinetic*(secondaryKinetic + 2.*electron_mass_c2 ));
379 379
380 G4double finalPx = totalMomentum*primary 380 G4double finalPx = totalMomentum*primaryDirection.x() - deltaTotalMomentum*deltaDirection.x();
381 G4double finalPy = totalMomentum*primary 381 G4double finalPy = totalMomentum*primaryDirection.y() - deltaTotalMomentum*deltaDirection.y();
382 G4double finalPz = totalMomentum*primary 382 G4double finalPz = totalMomentum*primaryDirection.z() - deltaTotalMomentum*deltaDirection.z();
383 G4double finalMomentum = std::sqrt(final 383 G4double finalMomentum = std::sqrt(finalPx*finalPx + finalPy*finalPy + finalPz*finalPz);
384 finalPx /= finalMomentum; 384 finalPx /= finalMomentum;
385 finalPy /= finalMomentum; 385 finalPy /= finalMomentum;
386 finalPz /= finalMomentum; 386 finalPz /= finalMomentum;
387 387
388 G4ThreeVector direction; 388 G4ThreeVector direction;
389 direction.set(finalPx,finalPy,finalPz); 389 direction.set(finalPx,finalPy,finalPz);
390 390
391 fParticleChangeForGamma->ProposeMomentum 391 fParticleChangeForGamma->ProposeMomentumDirection(direction.unit());
392 } 392 }
393 393
394 else fParticleChangeForGamma->ProposeMomen 394 else fParticleChangeForGamma->ProposeMomentumDirection(primaryDirection);
395 395
396 // AM: sample deexcitation 396 // AM: sample deexcitation
397 // here we assume that H_{2}O electronic l 397 // here we assume that H_{2}O electronic levels are the same as Oxygen.
398 // this can be considered true with a roug 398 // this can be considered true with a rough 10% error in energy on K-shell,
399 399
400 std::size_t secNumberInit = 0; << 400 size_t secNumberInit = 0;
401 std::size_t secNumberFinal = 0; << 401 size_t secNumberFinal = 0;
402 402
403 G4double bindingEnergy = 0; 403 G4double bindingEnergy = 0;
404 bindingEnergy = waterStructure.IonisationE 404 bindingEnergy = waterStructure.IonisationEnergy(ionizationShell);
405 405
406 // SI: additional protection if tcs interp 406 // SI: additional protection if tcs interpolation method is modified
407 if (k<bindingEnergy) return; 407 if (k<bindingEnergy) return;
408 // 408 //
409 409
410 G4double scatteredEnergy = k-bindingEnergy 410 G4double scatteredEnergy = k-bindingEnergy-secondaryKinetic;
411 411
412 // SI: only atomic deexcitation from K she 412 // SI: only atomic deexcitation from K shell is considered
413 if((fAtomDeexcitation != nullptr) && ioniz << 413 if(fAtomDeexcitation && ionizationShell == 4)
414 { 414 {
415 const G4AtomicShell* shell = 415 const G4AtomicShell* shell =
416 fAtomDeexcitation->GetAtomicShell(Z, G 416 fAtomDeexcitation->GetAtomicShell(Z, G4AtomicShellEnumerator(0));
417 secNumberInit = fvect->size(); 417 secNumberInit = fvect->size();
418 fAtomDeexcitation->GenerateParticles(fve 418 fAtomDeexcitation->GenerateParticles(fvect, shell, Z, 0, 0);
419 secNumberFinal = fvect->size(); 419 secNumberFinal = fvect->size();
420 420
421 if(secNumberFinal > secNumberInit) 421 if(secNumberFinal > secNumberInit)
422 { 422 {
423 for (std::size_t i=secNumberInit; i<secNumbe << 423 for (size_t i=secNumberInit; i<secNumberFinal; ++i)
424 { 424 {
425 //Check if there is enough residual 425 //Check if there is enough residual energy
426 if (bindingEnergy >= ((*fvect)[i])-> 426 if (bindingEnergy >= ((*fvect)[i])->GetKineticEnergy())
427 { 427 {
428 //Ok, this is a valid secondary: 428 //Ok, this is a valid secondary: keep it
429 bindingEnergy -= ((*fvect)[i])->GetKine 429 bindingEnergy -= ((*fvect)[i])->GetKineticEnergy();
430 } 430 }
431 else 431 else
432 { 432 {
433 //Invalid secondary: not enough energy 433 //Invalid secondary: not enough energy to create it!
434 //Keep its energy in the local deposit 434 //Keep its energy in the local deposit
435 delete (*fvect)[i]; 435 delete (*fvect)[i];
436 (*fvect)[i]=nullptr; << 436 (*fvect)[i]=0;
437 } 437 }
438 } 438 }
439 } 439 }
440 440
441 } 441 }
442 442
443 //This should never happen 443 //This should never happen
444 if(bindingEnergy < 0.0) 444 if(bindingEnergy < 0.0)
445 G4Exception("G4DNAEmfietzoglouIonisatioMo 445 G4Exception("G4DNAEmfietzoglouIonisatioModel1::SampleSecondaries()",
446 "em2050",FatalException,"Nega 446 "em2050",FatalException,"Negative local energy deposit");
447 447
448 //bindingEnergy has been decreased 448 //bindingEnergy has been decreased
449 //by the amount of energy taken away by de 449 //by the amount of energy taken away by deexc. products
450 if (!statCode) 450 if (!statCode)
451 { 451 {
452 fParticleChangeForGamma->SetProposedKine 452 fParticleChangeForGamma->SetProposedKineticEnergy(scatteredEnergy);
453 fParticleChangeForGamma->ProposeLocalEne 453 fParticleChangeForGamma->ProposeLocalEnergyDeposit(bindingEnergy);
454 } 454 }
455 else 455 else
456 { 456 {
457 fParticleChangeForGamma->SetProposedKine 457 fParticleChangeForGamma->SetProposedKineticEnergy(k);
458 fParticleChangeForGamma->ProposeLocalEne 458 fParticleChangeForGamma->ProposeLocalEnergyDeposit(k-scatteredEnergy);
459 } 459 }
460 460
461 // TEST ////////////////////////// 461 // TEST //////////////////////////
462 // if (secondaryKinetic<0) abort(); 462 // if (secondaryKinetic<0) abort();
463 // if (scatteredEnergy<0) abort(); 463 // if (scatteredEnergy<0) abort();
464 // if (k-scatteredEnergy-secondaryKinetic- 464 // if (k-scatteredEnergy-secondaryKinetic-deexSecEnergy<0) abort();
465 // if (k-scatteredEnergy<0) abort(); 465 // if (k-scatteredEnergy<0) abort();
466 ///////////////////////////////// 466 /////////////////////////////////
467 467
468 const G4Track * theIncomingTrack = fPartic 468 const G4Track * theIncomingTrack = fParticleChangeForGamma->GetCurrentTrack();
469 G4DNAChemistryManager::Instance()->CreateW 469 G4DNAChemistryManager::Instance()->CreateWaterMolecule(eIonizedMolecule,
470 ionizationShell, 470 ionizationShell,
471 theIncomingTrack); 471 theIncomingTrack);
472 } 472 }
473 } 473 }
474 474
475 //....oooOO0OOooo........oooOO0OOooo........oo 475 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
476 476
477 G4double G4DNABornIonisationModel2::RandomizeE 477 G4double G4DNABornIonisationModel2::RandomizeEjectedElectronEnergy(G4ParticleDefinition* particleDefinition,
478 478 G4double k,
479 479 G4int shell)
480 { 480 {
481 // G4cout << "*** SLOW computation for " << 481 // G4cout << "*** SLOW computation for " << " " << particleDefinition->GetParticleName() << G4endl;
482 482
483 if (particleDefinition == G4Electron::Electr 483 if (particleDefinition == G4Electron::ElectronDefinition())
484 { 484 {
485 G4double maximumEnergyTransfer = 0.; 485 G4double maximumEnergyTransfer = 0.;
486 if ((k + waterStructure.IonisationEnergy(s 486 if ((k + waterStructure.IonisationEnergy(shell)) / 2. > k)
487 maximumEnergyTransfer = k; 487 maximumEnergyTransfer = k;
488 else 488 else
489 maximumEnergyTransfer = (k + waterStruct 489 maximumEnergyTransfer = (k + waterStructure.IonisationEnergy(shell)) / 2.;
490 490
491 // SI : original method 491 // SI : original method
492 /* 492 /*
493 G4double crossSectionMaximum = 0.; 493 G4double crossSectionMaximum = 0.;
494 for(G4double value=waterStructure.Ionisat 494 for(G4double value=waterStructure.IonisationEnergy(shell); value<=maximumEnergyTransfer; value+=0.1*eV)
495 { 495 {
496 G4double differentialCrossSection = Diffe 496 G4double differentialCrossSection = DifferentialCrossSection(particleDefinition, k/eV, value/eV, shell);
497 if(differentialCrossSection >= crossSecti 497 if(differentialCrossSection >= crossSectionMaximum) crossSectionMaximum = differentialCrossSection;
498 } 498 }
499 */ 499 */
500 500
501 // SI : alternative method 501 // SI : alternative method
502 G4double crossSectionMaximum = 0.; 502 G4double crossSectionMaximum = 0.;
503 503
504 G4double minEnergy = waterStructure.Ionisa 504 G4double minEnergy = waterStructure.IonisationEnergy(shell);
505 G4double maxEnergy = maximumEnergyTransfer 505 G4double maxEnergy = maximumEnergyTransfer;
506 G4int nEnergySteps = 50; 506 G4int nEnergySteps = 50;
507 507
508 G4double value(minEnergy); 508 G4double value(minEnergy);
509 G4double stpEnergy(std::pow(maxEnergy / va 509 G4double stpEnergy(std::pow(maxEnergy / value,
510 1. / static_ca 510 1. / static_cast<G4double>(nEnergySteps - 1)));
511 G4int step(nEnergySteps); 511 G4int step(nEnergySteps);
512 while (step > 0) 512 while (step > 0)
513 { 513 {
514 step--; 514 step--;
515 G4double differentialCrossSection = 515 G4double differentialCrossSection =
516 DifferentialCrossSection(particleDef 516 DifferentialCrossSection(particleDefinition,
517 k / eV, 517 k / eV,
518 value / eV, 518 value / eV,
519 shell); 519 shell);
520 if (differentialCrossSection >= crossSec 520 if (differentialCrossSection >= crossSectionMaximum)
521 crossSectionMaximum = differentialCros 521 crossSectionMaximum = differentialCrossSection;
522 value *= stpEnergy; 522 value *= stpEnergy;
523 } 523 }
524 // 524 //
525 525
526 G4double secondaryElectronKineticEnergy = 526 G4double secondaryElectronKineticEnergy = 0.;
527 do 527 do
528 { 528 {
529 secondaryElectronKineticEnergy = G4Unifo 529 secondaryElectronKineticEnergy = G4UniformRand()* (maximumEnergyTransfer-waterStructure.IonisationEnergy(shell));
530 } while(G4UniformRand()*crossSectionMaximu 530 } while(G4UniformRand()*crossSectionMaximum >
531 DifferentialCrossSection(particleDefin 531 DifferentialCrossSection(particleDefinition, k/eV,
532 (secondaryElectronKineticEnergy+wa 532 (secondaryElectronKineticEnergy+waterStructure.IonisationEnergy(shell))/eV,shell));
533 533
534 return secondaryElectronKineticEnergy; 534 return secondaryElectronKineticEnergy;
535 535
536 } 536 }
537 537
538 if (particleDefinition == G4Proton::ProtonDe << 538 else if (particleDefinition == G4Proton::ProtonDefinition())
539 { 539 {
540 G4double maximumKineticEnergyTransfer = 4. 540 G4double maximumKineticEnergyTransfer = 4.
541 * (electron_mass_c2 / proton_mass_c2) 541 * (electron_mass_c2 / proton_mass_c2) * k;
542 542
543 G4double crossSectionMaximum = 0.; 543 G4double crossSectionMaximum = 0.;
544 for (G4double value = waterStructure.Ionis 544 for (G4double value = waterStructure.IonisationEnergy(shell);
545 value <= 4. * waterStructure.Ionisatio 545 value <= 4. * waterStructure.IonisationEnergy(shell); value += 0.1 * eV)
546 { 546 {
547 G4double differentialCrossSection = 547 G4double differentialCrossSection =
548 DifferentialCrossSection(particleDef 548 DifferentialCrossSection(particleDefinition,
549 k / eV, 549 k / eV,
550 value / eV, 550 value / eV,
551 shell); 551 shell);
552 if (differentialCrossSection >= crossSec 552 if (differentialCrossSection >= crossSectionMaximum)
553 crossSectionMaximum = differentialCros 553 crossSectionMaximum = differentialCrossSection;
554 } 554 }
555 555
556 G4double secondaryElectronKineticEnergy = 556 G4double secondaryElectronKineticEnergy = 0.;
557 do 557 do
558 { 558 {
559 secondaryElectronKineticEnergy = G4Unifo 559 secondaryElectronKineticEnergy = G4UniformRand()* maximumKineticEnergyTransfer;
560 } while(G4UniformRand()*crossSectionMaximu 560 } while(G4UniformRand()*crossSectionMaximum >=
561 DifferentialCrossSection(particleDefin 561 DifferentialCrossSection(particleDefinition, k/eV,
562 (secondaryElectronKineticEnergy+wa 562 (secondaryElectronKineticEnergy+waterStructure.IonisationEnergy(shell))/eV,shell));
563 563
564 return secondaryElectronKineticEnergy; 564 return secondaryElectronKineticEnergy;
565 } 565 }
566 566
567 return 0; 567 return 0;
568 } 568 }
569 569
570 //....oooOO0OOooo........oooOO0OOooo........oo 570 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
571 571
572 // The following section is not used anymore b 572 // The following section is not used anymore but is kept for memory
573 // GetAngularDistribution()->SampleDirectionFo 573 // GetAngularDistribution()->SampleDirectionForShell is used instead
574 574
575 /* 575 /*
576 void G4DNABornIonisationModel2::RandomizeEjec 576 void G4DNABornIonisationModel2::RandomizeEjectedElectronDirection(G4ParticleDefinition* particleDefinition,
577 G4double k, 577 G4double k,
578 G4double secKinetic, 578 G4double secKinetic,
579 G4double & cosTheta, 579 G4double & cosTheta,
580 G4double & phi ) 580 G4double & phi )
581 { 581 {
582 if (particleDefinition == G4Electron::Electro 582 if (particleDefinition == G4Electron::ElectronDefinition())
583 { 583 {
584 phi = twopi * G4UniformRand(); 584 phi = twopi * G4UniformRand();
585 if (secKinetic < 50.*eV) cosTheta = (2.*G4Uni 585 if (secKinetic < 50.*eV) cosTheta = (2.*G4UniformRand())-1.;
586 else if (secKinetic <= 200.*eV) 586 else if (secKinetic <= 200.*eV)
587 { 587 {
588 if (G4UniformRand() <= 0.1) cosTheta = (2.*G4 588 if (G4UniformRand() <= 0.1) cosTheta = (2.*G4UniformRand())-1.;
589 else cosTheta = G4UniformRand()*(std::sqrt(2. 589 else cosTheta = G4UniformRand()*(std::sqrt(2.)/2);
590 } 590 }
591 else 591 else
592 { 592 {
593 G4double sin2O = (1.-secKinetic/k) / (1.+secK 593 G4double sin2O = (1.-secKinetic/k) / (1.+secKinetic/(2.*electron_mass_c2));
594 cosTheta = std::sqrt(1.-sin2O); 594 cosTheta = std::sqrt(1.-sin2O);
595 } 595 }
596 } 596 }
597 597
598 else if (particleDefinition == G4Proton::Prot 598 else if (particleDefinition == G4Proton::ProtonDefinition())
599 { 599 {
600 G4double maxSecKinetic = 4.* (electron_mass_c 600 G4double maxSecKinetic = 4.* (electron_mass_c2 / proton_mass_c2) * k;
601 phi = twopi * G4UniformRand(); 601 phi = twopi * G4UniformRand();
602 602
603 // cosTheta = std::sqrt(secKinetic / maxSecKi 603 // cosTheta = std::sqrt(secKinetic / maxSecKinetic);
604 604
605 // Restriction below 100 eV from Emfietzoglou 605 // Restriction below 100 eV from Emfietzoglou (2000)
606 606
607 if (secKinetic>100*eV) cosTheta = std::sqrt(s 607 if (secKinetic>100*eV) cosTheta = std::sqrt(secKinetic / maxSecKinetic);
608 else cosTheta = (2.*G4UniformRand())-1.; 608 else cosTheta = (2.*G4UniformRand())-1.;
609 609
610 } 610 }
611 } 611 }
612 */ 612 */
613 613
614 //....oooOO0OOooo........oooOO0OOooo........oo 614 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
615 G4double G4DNABornIonisationModel2::Differenti 615 G4double G4DNABornIonisationModel2::DifferentialCrossSection(G4ParticleDefinition * /*particleDefinition*/,
616 616 G4double k,
617 617 G4double energyTransfer,
618 618 G4int ionizationLevelIndex)
619 { 619 {
620 G4double sigma = 0.; 620 G4double sigma = 0.;
621 621
622 if (energyTransfer >= waterStructure.Ionisat 622 if (energyTransfer >= waterStructure.IonisationEnergy(ionizationLevelIndex)/eV)
623 { 623 {
624 G4double valueT1 = 0; 624 G4double valueT1 = 0;
625 G4double valueT2 = 0; 625 G4double valueT2 = 0;
626 G4double valueE21 = 0; 626 G4double valueE21 = 0;
627 G4double valueE22 = 0; 627 G4double valueE22 = 0;
628 G4double valueE12 = 0; 628 G4double valueE12 = 0;
629 G4double valueE11 = 0; 629 G4double valueE11 = 0;
630 630
631 G4double xs11 = 0; 631 G4double xs11 = 0;
632 G4double xs12 = 0; 632 G4double xs12 = 0;
633 G4double xs21 = 0; 633 G4double xs21 = 0;
634 G4double xs22 = 0; 634 G4double xs22 = 0;
635 635
636 // Protection against out of boundary acce 636 // Protection against out of boundary access - proton case : 100 MeV
637 if (k==fTdummyVec.back()) k=k*(1.-1e-12); 637 if (k==fTdummyVec.back()) k=k*(1.-1e-12);
638 // 638 //
639 639
640 // k should be in eV and energy transfer e 640 // k should be in eV and energy transfer eV also
641 641
642 auto t2 = std::upper_bound(fTdummyVec.begi << 642 std::vector<G4double>::iterator t2 = std::upper_bound(fTdummyVec.begin(),
643 643 fTdummyVec.end(),
644 644 k);
645 645
646 auto t1 = t2 - 1; << 646 std::vector<G4double>::iterator t1 = t2 - 1;
647 647
648 // SI : the following condition avoids sit 648 // SI : the following condition avoids situations where energyTransfer >last vector element
649 649
650 if (energyTransfer <= fVecm[(*t1)].back() 650 if (energyTransfer <= fVecm[(*t1)].back()
651 && energyTransfer <= fVecm[(*t2)].back 651 && energyTransfer <= fVecm[(*t2)].back())
652 { 652 {
653 auto e12 = std::upper_bound(fVecm[(*t1)] << 653 std::vector<G4double>::iterator e12 = std::upper_bound(fVecm[(*t1)].begin(),
654 654 fVecm[(*t1)].end(),
655 655 energyTransfer);
656 auto e11 = e12 - 1; << 656 std::vector<G4double>::iterator e11 = e12 - 1;
657 657
658 auto e22 = std::upper_bound(fVecm[(*t2)] << 658 std::vector<G4double>::iterator e22 = std::upper_bound(fVecm[(*t2)].begin(),
659 659 fVecm[(*t2)].end(),
660 660 energyTransfer);
661 auto e21 = e22 - 1; << 661 std::vector<G4double>::iterator e21 = e22 - 1;
662 662
663 valueT1 = *t1; 663 valueT1 = *t1;
664 valueT2 = *t2; 664 valueT2 = *t2;
665 valueE21 = *e21; 665 valueE21 = *e21;
666 valueE22 = *e22; 666 valueE22 = *e22;
667 valueE12 = *e12; 667 valueE12 = *e12;
668 valueE11 = *e11; 668 valueE11 = *e11;
669 669
670 xs11 = fDiffCrossSectionData[ionizationL 670 xs11 = fDiffCrossSectionData[ionizationLevelIndex][valueT1][valueE11];
671 xs12 = fDiffCrossSectionData[ionizationL 671 xs12 = fDiffCrossSectionData[ionizationLevelIndex][valueT1][valueE12];
672 xs21 = fDiffCrossSectionData[ionizationL 672 xs21 = fDiffCrossSectionData[ionizationLevelIndex][valueT2][valueE21];
673 xs22 = fDiffCrossSectionData[ionizationL 673 xs22 = fDiffCrossSectionData[ionizationLevelIndex][valueT2][valueE22];
674 674
675 } 675 }
676 676
677 G4double xsProduct = xs11 * xs12 * xs21 * 677 G4double xsProduct = xs11 * xs12 * xs21 * xs22;
678 if (xsProduct != 0.) 678 if (xsProduct != 0.)
679 { 679 {
680 sigma = QuadInterpolator(valueE11, 680 sigma = QuadInterpolator(valueE11,
681 valueE12, 681 valueE12,
682 valueE21, 682 valueE21,
683 valueE22, 683 valueE22,
684 xs11, 684 xs11,
685 xs12, 685 xs12,
686 xs21, 686 xs21,
687 xs22, 687 xs22,
688 valueT1, 688 valueT1,
689 valueT2, 689 valueT2,
690 k, 690 k,
691 energyTransfer) 691 energyTransfer);
692 } 692 }
693 } 693 }
694 694
695 return sigma; 695 return sigma;
696 } 696 }
697 697
698 //....oooOO0OOooo........oooOO0OOooo........oo 698 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
699 699
700 G4double G4DNABornIonisationModel2::Interpolat 700 G4double G4DNABornIonisationModel2::Interpolate(G4double e1,
701 701 G4double e2,
702 702 G4double e,
703 703 G4double xs1,
704 704 G4double xs2)
705 { 705 {
706 G4double value = 0.; 706 G4double value = 0.;
707 707
708 // Log-log interpolation by default 708 // Log-log interpolation by default
709 709
710 if (e1 != 0 && e2 != 0 && (std::log10(e2) - 710 if (e1 != 0 && e2 != 0 && (std::log10(e2) - std::log10(e1)) != 0
711 && !fasterCode) 711 && !fasterCode)
712 { 712 {
713 G4double a = (std::log10(xs2) - std::log10 713 G4double a = (std::log10(xs2) - std::log10(xs1))
714 / (std::log10(e2) - std::log10(e1)); 714 / (std::log10(e2) - std::log10(e1));
715 G4double b = std::log10(xs2) - a * std::lo 715 G4double b = std::log10(xs2) - a * std::log10(e2);
716 G4double sigma = a * std::log10(e) + b; 716 G4double sigma = a * std::log10(e) + b;
717 value = (std::pow(10., sigma)); 717 value = (std::pow(10., sigma));
718 } 718 }
719 719
720 // Switch to lin-lin interpolation 720 // Switch to lin-lin interpolation
721 /* 721 /*
722 if ((e2-e1)!=0) 722 if ((e2-e1)!=0)
723 { 723 {
724 G4double d1 = xs1; 724 G4double d1 = xs1;
725 G4double d2 = xs2; 725 G4double d2 = xs2;
726 value = (d1 + (d2 - d1)*(e - e1)/ (e2 - e1) 726 value = (d1 + (d2 - d1)*(e - e1)/ (e2 - e1));
727 } 727 }
728 */ 728 */
729 729
730 // Switch to log-lin interpolation for faste 730 // Switch to log-lin interpolation for faster code
731 if ((e2 - e1) != 0 && xs1 != 0 && xs2 != 0 & 731 if ((e2 - e1) != 0 && xs1 != 0 && xs2 != 0 && fasterCode)
732 { 732 {
733 G4double d1 = std::log10(xs1); 733 G4double d1 = std::log10(xs1);
734 G4double d2 = std::log10(xs2); 734 G4double d2 = std::log10(xs2);
735 value = std::pow(10., (d1 + (d2 - d1) * (e 735 value = std::pow(10., (d1 + (d2 - d1) * (e - e1) / (e2 - e1)));
736 } 736 }
737 737
738 // Switch to lin-lin interpolation for faste 738 // Switch to lin-lin interpolation for faster code
739 // in case one of xs1 or xs2 (=cum proba) va 739 // in case one of xs1 or xs2 (=cum proba) value is zero
740 740
741 if ((e2 - e1) != 0 && (xs1 == 0 || xs2 == 0) 741 if ((e2 - e1) != 0 && (xs1 == 0 || xs2 == 0) && fasterCode)
742 { 742 {
743 G4double d1 = xs1; 743 G4double d1 = xs1;
744 G4double d2 = xs2; 744 G4double d2 = xs2;
745 value = (d1 + (d2 - d1) * (e - e1) / (e2 - 745 value = (d1 + (d2 - d1) * (e - e1) / (e2 - e1));
746 } 746 }
747 747
748 /* 748 /*
749 G4cout 749 G4cout
750 << e1 << " " 750 << e1 << " "
751 << e2 << " " 751 << e2 << " "
752 << e << " " 752 << e << " "
753 << xs1 << " " 753 << xs1 << " "
754 << xs2 << " " 754 << xs2 << " "
755 << value 755 << value
756 << G4endl; 756 << G4endl;
757 */ 757 */
758 758
759 return value; 759 return value;
760 } 760 }
761 761
762 //....oooOO0OOooo........oooOO0OOooo........oo 762 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
763 763
764 G4double G4DNABornIonisationModel2::QuadInterp 764 G4double G4DNABornIonisationModel2::QuadInterpolator(G4double e11,
765 765 G4double e12,
766 766 G4double e21,
767 767 G4double e22,
768 768 G4double xs11,
769 769 G4double xs12,
770 770 G4double xs21,
771 771 G4double xs22,
772 772 G4double t1,
773 773 G4double t2,
774 774 G4double t,
775 775 G4double e)
776 { 776 {
777 G4double interpolatedvalue1 = Interpolate(e1 777 G4double interpolatedvalue1 = Interpolate(e11, e12, e, xs11, xs12);
778 G4double interpolatedvalue2 = Interpolate(e2 778 G4double interpolatedvalue2 = Interpolate(e21, e22, e, xs21, xs22);
779 G4double value = Interpolate(t1, 779 G4double value = Interpolate(t1,
780 t2, 780 t2,
781 t, 781 t,
782 interpolatedval 782 interpolatedvalue1,
783 interpolatedval 783 interpolatedvalue2);
784 784
785 return value; 785 return value;
786 } 786 }
787 787
788 //....oooOO0OOooo........oooOO0OOooo........oo 788 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
789 789
790 G4double G4DNABornIonisationModel2::GetPartial 790 G4double G4DNABornIonisationModel2::GetPartialCrossSection(const G4Material*,
791 791 G4int level,
792 792 const G4ParticleDefinition* /*particle*/,
793 793 G4double kineticEnergy)
794 { 794 {
795 return fTableData->GetComponent(level)->Find 795 return fTableData->GetComponent(level)->FindValue(kineticEnergy);
796 } 796 }
797 797
798 //....oooOO0OOooo........oooOO0OOooo........oo 798 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
799 799
800 G4int G4DNABornIonisationModel2::RandomSelect( 800 G4int G4DNABornIonisationModel2::RandomSelect(G4double k)
801 { 801 {
802 G4int level = 0; 802 G4int level = 0;
803 803
804 auto valuesBuffer = new G4double[fTableData << 804 G4double* valuesBuffer = new G4double[fTableData->NumberOfComponents()];
805 const auto n = (G4int)fTableData->NumberOfC << 805 const size_t n(fTableData->NumberOfComponents());
806 G4int i(n); << 806 size_t i(n);
807 G4double value = 0.; 807 G4double value = 0.;
808 808
809 while (i > 0) 809 while (i > 0)
810 { 810 {
811 i--; 811 i--;
812 valuesBuffer[i] = fTableData->GetComponent 812 valuesBuffer[i] = fTableData->GetComponent(i)->FindValue(k);
813 value += valuesBuffer[i]; 813 value += valuesBuffer[i];
814 } 814 }
815 815
816 value *= G4UniformRand(); 816 value *= G4UniformRand();
817 817
818 i = n; 818 i = n;
819 819
820 while (i > 0) 820 while (i > 0)
821 { 821 {
822 i--; 822 i--;
823 823
824 if (valuesBuffer[i] > value) 824 if (valuesBuffer[i] > value)
825 { 825 {
826 delete[] valuesBuffer; 826 delete[] valuesBuffer;
827 return i; 827 return i;
828 } 828 }
829 value -= valuesBuffer[i]; 829 value -= valuesBuffer[i];
830 } 830 }
831 831
832 << 832 if (valuesBuffer)
833 delete[] valuesBuffer; 833 delete[] valuesBuffer;
834 834
835 return level; 835 return level;
836 } 836 }
837 837
838 //....oooOO0OOooo........oooOO0OOooo........oo 838 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
839 839
840 G4double G4DNABornIonisationModel2::RandomizeE 840 G4double G4DNABornIonisationModel2::RandomizeEjectedElectronEnergyFromCumulatedDcs(G4ParticleDefinition* particleDefinition,
841 841 G4double k,
842 842 G4int shell)
843 { 843 {
844 // G4cout << "*** FAST computation for " << 844 // G4cout << "*** FAST computation for " << " " << particleDefinition->GetParticleName() << G4endl;
845 845
846 G4double secondaryElectronKineticEnergy = 0. 846 G4double secondaryElectronKineticEnergy = 0.;
847 847
848 G4double random = G4UniformRand(); 848 G4double random = G4UniformRand();
849 849
850 secondaryElectronKineticEnergy = TransferedE 850 secondaryElectronKineticEnergy = TransferedEnergy(particleDefinition,
851 851 k / eV,
852 852 shell,
853 853 random) * eV
854 - waterStructure.IonisationEnergy(shell) 854 - waterStructure.IonisationEnergy(shell);
855 855
856 // G4cout << TransferedEnergy(particleDefini 856 // G4cout << TransferedEnergy(particleDefinition, k/eV, shell, random) << G4endl;
857 if (secondaryElectronKineticEnergy < 0.) 857 if (secondaryElectronKineticEnergy < 0.)
858 return 0.; 858 return 0.;
859 // 859 //
860 860
861 return secondaryElectronKineticEnergy; 861 return secondaryElectronKineticEnergy;
862 } 862 }
863 863
864 //....oooOO0OOooo........oooOO0OOooo........oo 864 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
865 865
866 G4double G4DNABornIonisationModel2::Transfered 866 G4double G4DNABornIonisationModel2::TransferedEnergy(G4ParticleDefinition* /*particleDefinition*/,
867 867 G4double k,
868 868 G4int ionizationLevelIndex,
869 869 G4double random)
870 { 870 {
871 871
872 G4double nrj = 0.; 872 G4double nrj = 0.;
873 873
874 G4double valueK1 = 0; 874 G4double valueK1 = 0;
875 G4double valueK2 = 0; 875 G4double valueK2 = 0;
876 G4double valuePROB21 = 0; 876 G4double valuePROB21 = 0;
877 G4double valuePROB22 = 0; 877 G4double valuePROB22 = 0;
878 G4double valuePROB12 = 0; 878 G4double valuePROB12 = 0;
879 G4double valuePROB11 = 0; 879 G4double valuePROB11 = 0;
880 880
881 G4double nrjTransf11 = 0; 881 G4double nrjTransf11 = 0;
882 G4double nrjTransf12 = 0; 882 G4double nrjTransf12 = 0;
883 G4double nrjTransf21 = 0; 883 G4double nrjTransf21 = 0;
884 G4double nrjTransf22 = 0; 884 G4double nrjTransf22 = 0;
885 885
886 // Protection against out of boundary access 886 // Protection against out of boundary access - proton case : 100 MeV
887 if (k==fTdummyVec.back()) k=k*(1.-1e-12); 887 if (k==fTdummyVec.back()) k=k*(1.-1e-12);
888 // 888 //
889 889
890 // k should be in eV 890 // k should be in eV
891 auto k2 = std::upper_bound(fTdummyVec.begin( << 891 std::vector<G4double>::iterator k2 = std::upper_bound(fTdummyVec.begin(),
892 892 fTdummyVec.end(),
893 893 k);
894 auto k1 = k2 - 1; << 894 std::vector<G4double>::iterator k1 = k2 - 1;
895 895
896 /* 896 /*
897 G4cout << "----> k=" << k 897 G4cout << "----> k=" << k
898 << " " << *k1 898 << " " << *k1
899 << " " << *k2 899 << " " << *k2
900 << " " << random 900 << " " << random
901 << " " << ionizationLevelIndex 901 << " " << ionizationLevelIndex
902 << " " << eProbaShellMap[ionizationLevelInd 902 << " " << eProbaShellMap[ionizationLevelIndex][(*k1)].back()
903 << " " << eProbaShellMap[ionizationLevelInd 903 << " " << eProbaShellMap[ionizationLevelIndex][(*k2)].back()
904 << G4endl; 904 << G4endl;
905 */ 905 */
906 906
907 // SI : the following condition avoids situa 907 // SI : the following condition avoids situations where random >last vector element
908 if (random <= fProbaShellMap[ionizationLevel 908 if (random <= fProbaShellMap[ionizationLevelIndex][(*k1)].back()
909 && random <= fProbaShellMap[ionizationLe 909 && random <= fProbaShellMap[ionizationLevelIndex][(*k2)].back())
910 { 910 {
911 auto prob12 = << 911 std::vector<G4double>::iterator prob12 =
912 std::upper_bound(fProbaShellMap[ioniza 912 std::upper_bound(fProbaShellMap[ionizationLevelIndex][(*k1)].begin(),
913 fProbaShellMap[ioniza 913 fProbaShellMap[ionizationLevelIndex][(*k1)].end(),
914 random); 914 random);
915 915
916 auto prob11 = prob12 - 1; << 916 std::vector<G4double>::iterator prob11 = prob12 - 1;
917 917
918 auto prob22 = << 918 std::vector<G4double>::iterator prob22 =
919 std::upper_bound(fProbaShellMap[ioniza 919 std::upper_bound(fProbaShellMap[ionizationLevelIndex][(*k2)].begin(),
920 fProbaShellMap[ioniza 920 fProbaShellMap[ionizationLevelIndex][(*k2)].end(),
921 random); 921 random);
922 922
923 auto prob21 = prob22 - 1; << 923 std::vector<G4double>::iterator prob21 = prob22 - 1;
924 924
925 valueK1 = *k1; 925 valueK1 = *k1;
926 valueK2 = *k2; 926 valueK2 = *k2;
927 valuePROB21 = *prob21; 927 valuePROB21 = *prob21;
928 valuePROB22 = *prob22; 928 valuePROB22 = *prob22;
929 valuePROB12 = *prob12; 929 valuePROB12 = *prob12;
930 valuePROB11 = *prob11; 930 valuePROB11 = *prob11;
931 931
932 /* 932 /*
933 G4cout << " " << random << " " << 933 G4cout << " " << random << " " << valuePROB11 << " "
934 << valuePROB12 << " " << valuePROB21 << " 934 << valuePROB12 << " " << valuePROB21 << " " << valuePROB22 << G4endl;
935 */ 935 */
936 936
937 nrjTransf11 = fNrjTransfData[ionizationLev 937 nrjTransf11 = fNrjTransfData[ionizationLevelIndex][valueK1][valuePROB11];
938 nrjTransf12 = fNrjTransfData[ionizationLev 938 nrjTransf12 = fNrjTransfData[ionizationLevelIndex][valueK1][valuePROB12];
939 nrjTransf21 = fNrjTransfData[ionizationLev 939 nrjTransf21 = fNrjTransfData[ionizationLevelIndex][valueK2][valuePROB21];
940 nrjTransf22 = fNrjTransfData[ionizationLev 940 nrjTransf22 = fNrjTransfData[ionizationLevelIndex][valueK2][valuePROB22];
941 941
942 /* 942 /*
943 G4cout << " " << ionizationLevelIn 943 G4cout << " " << ionizationLevelIndex << " "
944 << random << " " <<valueK1 << " " << valu 944 << random << " " <<valueK1 << " " << valueK2 << G4endl;
945 945
946 G4cout << " " << random << " " << 946 G4cout << " " << random << " " << nrjTransf11 << " "
947 << nrjTransf12 << " " << nrjTransf21 << " 947 << nrjTransf12 << " " << nrjTransf21 << " " <<nrjTransf22 << G4endl;
948 */ 948 */
949 949
950 } 950 }
951 // Avoids cases where cum xs is zero for k1 951 // Avoids cases where cum xs is zero for k1 and is not for k2 (with always k1<k2)
952 if (random > fProbaShellMap[ionizationLevelI 952 if (random > fProbaShellMap[ionizationLevelIndex][(*k1)].back())
953 { 953 {
954 auto prob22 = << 954 std::vector<G4double>::iterator prob22 =
955 std::upper_bound(fProbaShellMap[ioniza 955 std::upper_bound(fProbaShellMap[ionizationLevelIndex][(*k2)].begin(),
956 fProbaShellMap[ioniza 956 fProbaShellMap[ionizationLevelIndex][(*k2)].end(),
957 random); 957 random);
958 958
959 auto prob21 = prob22 - 1; << 959 std::vector<G4double>::iterator prob21 = prob22 - 1;
960 960
961 valueK1 = *k1; 961 valueK1 = *k1;
962 valueK2 = *k2; 962 valueK2 = *k2;
963 valuePROB21 = *prob21; 963 valuePROB21 = *prob21;
964 valuePROB22 = *prob22; 964 valuePROB22 = *prob22;
965 965
966 // G4cout << " " << random << " " < 966 // G4cout << " " << random << " " << valuePROB21 << " " << valuePROB22 << G4endl;
967 967
968 nrjTransf21 = fNrjTransfData[ionizationLev 968 nrjTransf21 = fNrjTransfData[ionizationLevelIndex][valueK2][valuePROB21];
969 nrjTransf22 = fNrjTransfData[ionizationLev 969 nrjTransf22 = fNrjTransfData[ionizationLevelIndex][valueK2][valuePROB22];
970 970
971 G4double interpolatedvalue2 = Interpolate( 971 G4double interpolatedvalue2 = Interpolate(valuePROB21,
972 972 valuePROB22,
973 973 random,
974 974 nrjTransf21,
975 975 nrjTransf22);
976 976
977 // zeros are explicitly set 977 // zeros are explicitly set
978 978
979 G4double value = Interpolate(valueK1, valu 979 G4double value = Interpolate(valueK1, valueK2, k, 0., interpolatedvalue2);
980 980
981 /* 981 /*
982 G4cout << " " << ionizationLevelIn 982 G4cout << " " << ionizationLevelIndex << " "
983 << random << " " <<valueK1 << " " << valu 983 << random << " " <<valueK1 << " " << valueK2 << G4endl;
984 984
985 G4cout << " " << random << " " << 985 G4cout << " " << random << " " << nrjTransf11 << " "
986 << nrjTransf12 << " " << nrjTransf21 << " 986 << nrjTransf12 << " " << nrjTransf21 << " " <<nrjTransf22 << G4endl;
987 987
988 G4cout << "ici" << " " << value << G4endl 988 G4cout << "ici" << " " << value << G4endl;
989 */ 989 */
990 990
991 return value; 991 return value;
992 } 992 }
993 993
994 // End electron and proton cases 994 // End electron and proton cases
995 995
996 G4double nrjTransfProduct = nrjTransf11 * nr 996 G4double nrjTransfProduct = nrjTransf11 * nrjTransf12 * nrjTransf21
997 * nrjTransf22; 997 * nrjTransf22;
998 //G4cout << "nrjTransfProduct=" << nrjTransf 998 //G4cout << "nrjTransfProduct=" << nrjTransfProduct << G4endl;
999 999
1000 if (nrjTransfProduct != 0.) 1000 if (nrjTransfProduct != 0.)
1001 { 1001 {
1002 nrj = QuadInterpolator(valuePROB11, 1002 nrj = QuadInterpolator(valuePROB11,
1003 valuePROB12, 1003 valuePROB12,
1004 valuePROB21, 1004 valuePROB21,
1005 valuePROB22, 1005 valuePROB22,
1006 nrjTransf11, 1006 nrjTransf11,
1007 nrjTransf12, 1007 nrjTransf12,
1008 nrjTransf21, 1008 nrjTransf21,
1009 nrjTransf22, 1009 nrjTransf22,
1010 valueK1, 1010 valueK1,
1011 valueK2, 1011 valueK2,
1012 k, 1012 k,
1013 random); 1013 random);
1014 } 1014 }
1015 // G4cout << nrj << endl; 1015 // G4cout << nrj << endl;
1016 1016
1017 return nrj; 1017 return nrj;
1018 } 1018 }
1019 1019