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25 // 25 //
26 // Authors: Luciano Pandola (luciano.pandola a 26 // Authors: Luciano Pandola (luciano.pandola at lngs.infn.it)
27 // 27 //
28 // History: 28 // History:
29 // ----------- 29 // -----------
30 // 30 //
31 // 03 Dec 2009 First working version, Lucian 31 // 03 Dec 2009 First working version, Luciano Pandola
32 // 16 Feb 2010 Added methods to store also t 32 // 16 Feb 2010 Added methods to store also total Z and A for the
33 // molecule, Luciano Pandola 33 // molecule, Luciano Pandola
34 // 19 Feb 2010 Scale the Hartree factors in 34 // 19 Feb 2010 Scale the Hartree factors in the Compton Oscillator
35 // table by (1/fine_structure_co 35 // table by (1/fine_structure_const), since the models use
36 // always the ratio (hartreeFact 36 // always the ratio (hartreeFactor/fine_structure_const)
37 // 16 Mar 2010 Added methods to calculate an 37 // 16 Mar 2010 Added methods to calculate and store mean exc energy
38 // and plasma energy (used for I 38 // and plasma energy (used for Ionisation). L Pandola
39 // 18 Mar 2010 Added method to retrieve numb 39 // 18 Mar 2010 Added method to retrieve number of atoms per
40 // molecule. L. Pandola 40 // molecule. L. Pandola
41 // 06 Sep 2011 Override the local Penelope d 41 // 06 Sep 2011 Override the local Penelope database and use the main
42 // G4AtomicDeexcitation database 42 // G4AtomicDeexcitation database to retrieve the shell
43 // binding energies. L. Pandola 43 // binding energies. L. Pandola
44 // 15 Mar 2012 Added method to retrieve numb 44 // 15 Mar 2012 Added method to retrieve number of atom of given Z per
45 // molecule. Restore the origina 45 // molecule. Restore the original Penelope database for levels
46 // below 100 eV. L. Pandola 46 // below 100 eV. L. Pandola
47 // 47 //
48 // ------------------------------------------- 48 // -------------------------------------------------------------------
49 49
50 #include "G4PenelopeOscillatorManager.hh" 50 #include "G4PenelopeOscillatorManager.hh"
51 51
52 #include "globals.hh" 52 #include "globals.hh"
53 #include "G4PhysicalConstants.hh" 53 #include "G4PhysicalConstants.hh"
54 #include "G4SystemOfUnits.hh" 54 #include "G4SystemOfUnits.hh"
55 #include "G4AtomicTransitionManager.hh" 55 #include "G4AtomicTransitionManager.hh"
56 #include "G4AtomicShell.hh" 56 #include "G4AtomicShell.hh"
57 #include "G4Material.hh" 57 #include "G4Material.hh"
58 #include "G4Exp.hh" 58 #include "G4Exp.hh"
59 59
60 //....oooOO0OOooo........oooOO0OOooo........oo 60 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
61 61
62 G4ThreadLocal G4PenelopeOscillatorManager* G4P 62 G4ThreadLocal G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::instance = nullptr;
63 63
64 //....oooOO0OOooo........oooOO0OOooo........oo 64 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
65 65
66 G4PenelopeOscillatorManager::G4PenelopeOscilla 66 G4PenelopeOscillatorManager::G4PenelopeOscillatorManager() :
67 fOscillatorStoreIonisation(nullptr),fOscilla 67 fOscillatorStoreIonisation(nullptr),fOscillatorStoreCompton(nullptr),
68 fAtomicNumber(nullptr),fAtomicMass(nullptr), 68 fAtomicNumber(nullptr),fAtomicMass(nullptr),fExcitationEnergy(nullptr),
69 fPlasmaSquared(nullptr),fAtomsPerMolecule(nu 69 fPlasmaSquared(nullptr),fAtomsPerMolecule(nullptr),
70 fAtomTablePerMolecule(nullptr) 70 fAtomTablePerMolecule(nullptr)
71 { 71 {
72 fReadElementData = false; 72 fReadElementData = false;
73 for (G4int i=0;i<5;i++) 73 for (G4int i=0;i<5;i++)
74 { 74 {
75 for (G4int j=0;j<2000;j++) 75 for (G4int j=0;j<2000;j++)
76 fElementData[i][j] = 0.; 76 fElementData[i][j] = 0.;
77 } 77 }
78 fVerbosityLevel = 0; 78 fVerbosityLevel = 0;
79 } 79 }
80 80
81 //....oooOO0OOooo........oooOO0OOooo........oo 81 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
82 82
83 G4PenelopeOscillatorManager::~G4PenelopeOscill 83 G4PenelopeOscillatorManager::~G4PenelopeOscillatorManager()
84 { 84 {
85 Clear(); 85 Clear();
86 delete instance; 86 delete instance;
87 } 87 }
88 88
89 //....oooOO0OOooo........oooOO0OOooo........oo 89 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
90 90
91 G4PenelopeOscillatorManager* G4PenelopeOscilla 91 G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::GetOscillatorManager()
92 { 92 {
93 if (!instance) 93 if (!instance)
94 instance = new G4PenelopeOscillatorManager 94 instance = new G4PenelopeOscillatorManager();
95 return instance; 95 return instance;
96 } 96 }
97 97
98 //....oooOO0OOooo........oooOO0OOooo........oo 98 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
99 99
100 void G4PenelopeOscillatorManager::Clear() 100 void G4PenelopeOscillatorManager::Clear()
101 { 101 {
102 if (fVerbosityLevel > 1) 102 if (fVerbosityLevel > 1)
103 G4cout << " G4PenelopeOscillatorManager::C 103 G4cout << " G4PenelopeOscillatorManager::Clear() - Clean Oscillator Tables" << G4endl;
104 104
105 //Clean up OscillatorStoreIonisation 105 //Clean up OscillatorStoreIonisation
106 for (auto& item : (*fOscillatorStoreIonisati 106 for (auto& item : (*fOscillatorStoreIonisation))
107 { 107 {
108 G4PenelopeOscillatorTable* table = item. 108 G4PenelopeOscillatorTable* table = item.second;
109 if (table) 109 if (table)
110 { 110 {
111 for (std::size_t k=0;k<table->size();++k) << 111 for (size_t k=0;k<table->size();++k) //clean individual oscillators
112 { 112 {
113 if ((*table)[k]) 113 if ((*table)[k])
114 delete ((*table)[k]); 114 delete ((*table)[k]);
115 } 115 }
116 delete table; 116 delete table;
117 } 117 }
118 } 118 }
119 delete fOscillatorStoreIonisation; 119 delete fOscillatorStoreIonisation;
120 120
121 //Clean up OscillatorStoreCompton 121 //Clean up OscillatorStoreCompton
122 for (auto& item : (*fOscillatorStoreCompton) 122 for (auto& item : (*fOscillatorStoreCompton))
123 { 123 {
124 G4PenelopeOscillatorTable* table = item. 124 G4PenelopeOscillatorTable* table = item.second;
125 if (table) 125 if (table)
126 { 126 {
127 for (std::size_t k=0;k<table->size();++k) << 127 for (size_t k=0;k<table->size();++k) //clean individual oscillators
128 { 128 {
129 if ((*table)[k]) 129 if ((*table)[k])
130 delete ((*table)[k]); 130 delete ((*table)[k]);
131 } 131 }
132 delete table; 132 delete table;
133 } 133 }
134 } 134 }
135 delete fOscillatorStoreCompton; 135 delete fOscillatorStoreCompton;
136 136
137 if (fAtomicMass) delete fAtomicMass; 137 if (fAtomicMass) delete fAtomicMass;
138 if (fAtomicNumber) delete fAtomicNumber; 138 if (fAtomicNumber) delete fAtomicNumber;
139 if (fExcitationEnergy) delete fExcitationEne 139 if (fExcitationEnergy) delete fExcitationEnergy;
140 if (fPlasmaSquared) delete fPlasmaSquared; 140 if (fPlasmaSquared) delete fPlasmaSquared;
141 if (fAtomsPerMolecule) delete fAtomsPerMolec 141 if (fAtomsPerMolecule) delete fAtomsPerMolecule;
142 if (fAtomTablePerMolecule) delete fAtomTable 142 if (fAtomTablePerMolecule) delete fAtomTablePerMolecule;
143 } 143 }
144 144
145 //....oooOO0OOooo........oooOO0OOooo........oo 145 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
146 146
147 void G4PenelopeOscillatorManager::Dump(const G 147 void G4PenelopeOscillatorManager::Dump(const G4Material* material)
148 { 148 {
149 G4PenelopeOscillatorTable* theTable = GetOsc 149 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
150 if (!theTable) 150 if (!theTable)
151 { 151 {
152 G4cout << " G4PenelopeOscillatorManager: 152 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
153 G4cout << "Problem in retrieving the Ion 153 G4cout << "Problem in retrieving the Ionisation Oscillator Table for "
154 << material->GetName() << G4endl; 154 << material->GetName() << G4endl;
155 return; 155 return;
156 } 156 }
157 G4cout << "********************************* 157 G4cout << "*********************************************************************" << G4endl;
158 G4cout << " Penelope Oscillator Table Ionisa 158 G4cout << " Penelope Oscillator Table Ionisation for " << material->GetName() << G4endl;
159 G4cout << "********************************* 159 G4cout << "*********************************************************************" << G4endl;
160 G4cout << "The table contains " << theTable- 160 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
161 G4cout << "********************************* 161 G4cout << "*********************************************************************" << G4endl;
162 if (theTable->size() < 10) 162 if (theTable->size() < 10)
163 for (std::size_t k=0;k<theTable->size();++ << 163 for (size_t k=0;k<theTable->size();k++)
164 { 164 {
165 G4cout << "Oscillator # " << k << " Z = " << 165 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
166 " Shell Flag = " << (*theTable)[k]->GetShe 166 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
167 " Parent shell ID = " << (*theTable)[k]->G 167 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
168 G4cout << "Ionisation energy = " << (*theTab 168 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
169 G4cout << "Occupation number = " << (*theTab 169 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
170 G4cout << "Resonance energy = " << (*theTabl 170 G4cout << "Resonance energy = " << (*theTable)[k]->GetResonanceEnergy()/eV << " eV" << G4endl;
171 G4cout << "Cufoff resonance energy = " << 171 G4cout << "Cufoff resonance energy = " <<
172 (*theTable)[k]->GetCutoffRecoilResonantEne 172 (*theTable)[k]->GetCutoffRecoilResonantEnergy()/eV << " eV" << G4endl;
173 G4cout << "********************************* 173 G4cout << "*********************************************************************" << G4endl;
174 } 174 }
175 for (std::size_t k=0;k<theTable->size();++k) << 175 for (size_t k=0;k<theTable->size();k++)
176 { 176 {
177 G4cout << k << " " << (*theTable)[k]->Ge 177 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
178 (*theTable)[k]->GetIonisationEnergy()/eV << 178 (*theTable)[k]->GetIonisationEnergy()/eV << " "
179 << (*theTable)[k]->GetResonanceEnergy() 179 << (*theTable)[k]->GetResonanceEnergy()/eV << " " <<
180 (*theTable)[k]->GetParentZ() << " " << (*the 180 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
181 (*theTable)[k]->GetParentShellID() << G4endl 181 (*theTable)[k]->GetParentShellID() << G4endl;
182 } 182 }
183 G4cout << "********************************* 183 G4cout << "*********************************************************************" << G4endl;
184 184
185 //Compton table 185 //Compton table
186 theTable = GetOscillatorTableCompton(materia 186 theTable = GetOscillatorTableCompton(material);
187 if (!theTable) 187 if (!theTable)
188 { 188 {
189 G4cout << " G4PenelopeOscillatorManager: 189 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
190 G4cout << "Problem in retrieving the Com 190 G4cout << "Problem in retrieving the Compton Oscillator Table for " <<
191 material->GetName() << G4endl; 191 material->GetName() << G4endl;
192 return; 192 return;
193 } 193 }
194 G4cout << "********************************* 194 G4cout << "*********************************************************************" << G4endl;
195 G4cout << " Penelope Oscillator Table Compto 195 G4cout << " Penelope Oscillator Table Compton for " << material->GetName() << G4endl;
196 G4cout << "********************************* 196 G4cout << "*********************************************************************" << G4endl;
197 G4cout << "The table contains " << theTable- 197 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
198 G4cout << "********************************* 198 G4cout << "*********************************************************************" << G4endl;
199 if (theTable->size() < 10) 199 if (theTable->size() < 10)
200 for (std::size_t k=0;k<theTable->size();++ << 200 for (size_t k=0;k<theTable->size();k++)
201 { 201 {
202 G4cout << "Oscillator # " << k << " Z = " << 202 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
203 " Shell Flag = " << (*theTable)[k]->GetShe 203 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
204 " Parent shell ID = " << (*theTable)[k]-> 204 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
205 G4cout << "Compton index = " << (*theTable)[ 205 G4cout << "Compton index = " << (*theTable)[k]->GetHartreeFactor() << G4endl;
206 G4cout << "Ionisation energy = " << (*theTab 206 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
207 G4cout << "Occupation number = " << (*theTab 207 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
208 G4cout << "********************************* 208 G4cout << "*********************************************************************" << G4endl;
209 } 209 }
210 for (std::size_t k=0;k<theTable->size();++k) << 210 for (size_t k=0;k<theTable->size();k++)
211 { 211 {
212 G4cout << k << " " << (*theTable)[k]->Ge 212 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
213 (*theTable)[k]->GetIonisationEnergy()/eV << 213 (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetHartreeFactor() << " " <<
214 (*theTable)[k]->GetParentZ() << " " << (*the 214 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
215 (*theTable)[k]->GetParentShellID() << G4endl 215 (*theTable)[k]->GetParentShellID() << G4endl;
216 } 216 }
217 G4cout << "********************************* 217 G4cout << "*********************************************************************" << G4endl;
218 218
219 return; 219 return;
220 } 220 }
221 221
222 //....oooOO0OOooo........oooOO0OOooo........oo 222 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
223 223
224 void G4PenelopeOscillatorManager::CheckForTabl 224 void G4PenelopeOscillatorManager::CheckForTablesCreated()
225 { 225 {
226 //Tables should be created at the same time, 226 //Tables should be created at the same time, since they are both filled
227 //simultaneously 227 //simultaneously
228 if (!fOscillatorStoreIonisation) 228 if (!fOscillatorStoreIonisation)
229 { 229 {
230 fOscillatorStoreIonisation = new std::ma 230 fOscillatorStoreIonisation = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
231 if (!fReadElementData) 231 if (!fReadElementData)
232 ReadElementData(); 232 ReadElementData();
233 if (!fOscillatorStoreIonisation) 233 if (!fOscillatorStoreIonisation)
234 //It should be ok now 234 //It should be ok now
235 G4Exception("G4PenelopeOscillatorManager::Ge 235 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
236 "em2034",FatalException, 236 "em2034",FatalException,
237 "Problem in allocating the Oscillator 237 "Problem in allocating the Oscillator Store for Ionisation");
238 } 238 }
239 239
240 if (!fOscillatorStoreCompton) 240 if (!fOscillatorStoreCompton)
241 { 241 {
242 fOscillatorStoreCompton = new std::map<c 242 fOscillatorStoreCompton = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
243 if (!fReadElementData) 243 if (!fReadElementData)
244 ReadElementData(); 244 ReadElementData();
245 if (!fOscillatorStoreCompton) 245 if (!fOscillatorStoreCompton)
246 //It should be ok now 246 //It should be ok now
247 G4Exception("G4PenelopeOscillatorManager::Ge 247 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
248 "em2034",FatalException, 248 "em2034",FatalException,
249 "Problem in allocating the Oscillator 249 "Problem in allocating the Oscillator Store for Compton");
250 } 250 }
251 251
252 if (!fAtomicNumber) 252 if (!fAtomicNumber)
253 fAtomicNumber = new std::map<const G4Mater 253 fAtomicNumber = new std::map<const G4Material*,G4double>;
254 if (!fAtomicMass) 254 if (!fAtomicMass)
255 fAtomicMass = new std::map<const G4Materia 255 fAtomicMass = new std::map<const G4Material*,G4double>;
256 if (!fExcitationEnergy) 256 if (!fExcitationEnergy)
257 fExcitationEnergy = new std::map<const G4M 257 fExcitationEnergy = new std::map<const G4Material*,G4double>;
258 if (!fPlasmaSquared) 258 if (!fPlasmaSquared)
259 fPlasmaSquared = new std::map<const G4Mate 259 fPlasmaSquared = new std::map<const G4Material*,G4double>;
260 if (!fAtomsPerMolecule) 260 if (!fAtomsPerMolecule)
261 fAtomsPerMolecule = new std::map<const G4M 261 fAtomsPerMolecule = new std::map<const G4Material*,G4double>;
262 if (!fAtomTablePerMolecule) 262 if (!fAtomTablePerMolecule)
263 fAtomTablePerMolecule = new std::map< std: 263 fAtomTablePerMolecule = new std::map< std::pair<const G4Material*,G4int>, G4double>;
264 } 264 }
265 265
266 266
267 //....oooOO0OOooo........oooOO0OOooo........oo 267 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
268 268
269 G4double G4PenelopeOscillatorManager::GetTotal 269 G4double G4PenelopeOscillatorManager::GetTotalZ(const G4Material* mat)
270 { 270 {
271 // (1) First time, create fOscillatorStores 271 // (1) First time, create fOscillatorStores and read data
272 CheckForTablesCreated(); 272 CheckForTablesCreated();
273 273
274 // (2) Check if the material has been alread 274 // (2) Check if the material has been already included
275 if (fAtomicNumber->count(mat)) 275 if (fAtomicNumber->count(mat))
276 return fAtomicNumber->find(mat)->second; 276 return fAtomicNumber->find(mat)->second;
277 277
278 // (3) If we are here, it means that we have 278 // (3) If we are here, it means that we have to create the table for the material
279 BuildOscillatorTable(mat); 279 BuildOscillatorTable(mat);
280 280
281 // (4) now, the oscillator store should be o 281 // (4) now, the oscillator store should be ok
282 if (fAtomicNumber->count(mat)) 282 if (fAtomicNumber->count(mat))
283 return fAtomicNumber->find(mat)->second; 283 return fAtomicNumber->find(mat)->second;
284 else 284 else
285 { 285 {
286 G4cout << "G4PenelopeOscillatorManager:: 286 G4cout << "G4PenelopeOscillatorManager::GetTotalZ() " << G4endl;
287 G4cout << "Impossible to retrieve the to 287 G4cout << "Impossible to retrieve the total Z for " << mat->GetName() << G4endl;
288 return 0; 288 return 0;
289 } 289 }
290 } 290 }
291 291
292 //....oooOO0OOooo........oooOO0OOooo........oo 292 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
293 293
294 G4double G4PenelopeOscillatorManager::GetTotal 294 G4double G4PenelopeOscillatorManager::GetTotalA(const G4Material* mat)
295 { 295 {
296 // (1) First time, create fOscillatorStores 296 // (1) First time, create fOscillatorStores and read data
297 CheckForTablesCreated(); 297 CheckForTablesCreated();
298 298
299 // (2) Check if the material has been alread 299 // (2) Check if the material has been already included
300 if (fAtomicMass->count(mat)) 300 if (fAtomicMass->count(mat))
301 return fAtomicMass->find(mat)->second; 301 return fAtomicMass->find(mat)->second;
302 302
303 // (3) If we are here, it means that we have 303 // (3) If we are here, it means that we have to create the table for the material
304 BuildOscillatorTable(mat); 304 BuildOscillatorTable(mat);
305 305
306 // (4) now, the oscillator store should be o 306 // (4) now, the oscillator store should be ok
307 if (fAtomicMass->count(mat)) 307 if (fAtomicMass->count(mat))
308 return fAtomicMass->find(mat)->second; 308 return fAtomicMass->find(mat)->second;
309 else 309 else
310 { 310 {
311 G4cout << "G4PenelopeOscillatorManager:: 311 G4cout << "G4PenelopeOscillatorManager::GetTotalA() " << G4endl;
312 G4cout << "Impossible to retrieve the to 312 G4cout << "Impossible to retrieve the total A for " << mat->GetName() << G4endl;
313 return 0; 313 return 0;
314 } 314 }
315 } 315 }
316 316
317 //....oooOO0OOooo........oooOO0OOooo........oo 317 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
318 318
319 G4PenelopeOscillatorTable* G4PenelopeOscillato 319 G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableIonisation(const G4Material* mat)
320 { 320 {
321 // (1) First time, create fOscillatorStores 321 // (1) First time, create fOscillatorStores and read data
322 CheckForTablesCreated(); 322 CheckForTablesCreated();
323 323
324 // (2) Check if the material has been alread 324 // (2) Check if the material has been already included
325 if (fOscillatorStoreIonisation->count(mat)) 325 if (fOscillatorStoreIonisation->count(mat))
326 { 326 {
327 //Ok, it exists 327 //Ok, it exists
328 return fOscillatorStoreIonisation->find( 328 return fOscillatorStoreIonisation->find(mat)->second;
329 } 329 }
330 330
331 // (3) If we are here, it means that we have 331 // (3) If we are here, it means that we have to create the table for the material
332 BuildOscillatorTable(mat); 332 BuildOscillatorTable(mat);
333 333
334 // (4) now, the oscillator store should be o 334 // (4) now, the oscillator store should be ok
335 if (fOscillatorStoreIonisation->count(mat)) 335 if (fOscillatorStoreIonisation->count(mat))
336 return fOscillatorStoreIonisation->find(ma 336 return fOscillatorStoreIonisation->find(mat)->second;
337 else 337 else
338 { 338 {
339 G4cout << "G4PenelopeOscillatorManager:: 339 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableIonisation() " << G4endl;
340 G4cout << "Impossible to create ionisati 340 G4cout << "Impossible to create ionisation oscillator table for " << mat->GetName() << G4endl;
341 return nullptr; 341 return nullptr;
342 } 342 }
343 } 343 }
344 344
345 //....oooOO0OOooo........oooOO0OOooo........oo 345 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
346 346
347 G4PenelopeOscillator* G4PenelopeOscillatorMana 347 G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorIonisation(const G4Material* material,
348 G4int index) 348 G4int index)
349 { 349 {
350 G4PenelopeOscillatorTable* theTable = GetOsc 350 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
351 if (((std::size_t)index) < theTable->size()) << 351 if (((size_t)index) < theTable->size())
352 return (*theTable)[index]; 352 return (*theTable)[index];
353 else 353 else
354 { 354 {
355 G4cout << "WARNING: Ionisation table for 355 G4cout << "WARNING: Ionisation table for material " << material->GetName() << " has " <<
356 theTable->size() << " oscillators" << G4endl 356 theTable->size() << " oscillators" << G4endl;
357 G4cout << "Oscillator #" << index << " c 357 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
358 G4cout << "Returning null pointer" << G4 358 G4cout << "Returning null pointer" << G4endl;
359 return nullptr; 359 return nullptr;
360 } 360 }
361 } 361 }
362 362
363 363
364 //....oooOO0OOooo........oooOO0OOooo........oo 364 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
365 365
366 G4PenelopeOscillatorTable* G4PenelopeOscillato 366 G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableCompton(const G4Material* mat)
367 { 367 {
368 // (1) First time, create fOscillatorStore a 368 // (1) First time, create fOscillatorStore and read data
369 CheckForTablesCreated(); 369 CheckForTablesCreated();
370 370
371 // (2) Check if the material has been alread 371 // (2) Check if the material has been already included
372 if (fOscillatorStoreCompton->count(mat)) 372 if (fOscillatorStoreCompton->count(mat))
373 { 373 {
374 //Ok, it exists 374 //Ok, it exists
375 return fOscillatorStoreCompton->find(mat 375 return fOscillatorStoreCompton->find(mat)->second;
376 } 376 }
377 377
378 // (3) If we are here, it means that we have 378 // (3) If we are here, it means that we have to create the table for the material
379 BuildOscillatorTable(mat); 379 BuildOscillatorTable(mat);
380 380
381 // (4) now, the oscillator store should be o 381 // (4) now, the oscillator store should be ok
382 if (fOscillatorStoreCompton->count(mat)) 382 if (fOscillatorStoreCompton->count(mat))
383 return fOscillatorStoreCompton->find(mat)- 383 return fOscillatorStoreCompton->find(mat)->second;
384 else 384 else
385 { 385 {
386 G4cout << "G4PenelopeOscillatorManager:: 386 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableCompton() " << G4endl;
387 G4cout << "Impossible to create Compton 387 G4cout << "Impossible to create Compton oscillator table for " << mat->GetName() << G4endl;
388 return nullptr; 388 return nullptr;
389 } 389 }
390 } 390 }
391 391
392 //....oooOO0OOooo........oooOO0OOooo........oo 392 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
393 393
394 G4PenelopeOscillator* G4PenelopeOscillatorMana 394 G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorCompton(const G4Material* material,
395 G4int index) 395 G4int index)
396 { 396 {
397 G4PenelopeOscillatorTable* theTable = GetOsc 397 G4PenelopeOscillatorTable* theTable = GetOscillatorTableCompton(material);
398 if (((std::size_t)index) < theTable->size()) << 398 if (((size_t)index) < theTable->size())
399 return (*theTable)[index]; 399 return (*theTable)[index];
400 else 400 else
401 { 401 {
402 G4cout << "WARNING: Compton table for ma 402 G4cout << "WARNING: Compton table for material " << material->GetName() << " has " <<
403 theTable->size() << " oscillators" << G4endl 403 theTable->size() << " oscillators" << G4endl;
404 G4cout << "Oscillator #" << index << " c 404 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
405 G4cout << "Returning null pointer" << G4 405 G4cout << "Returning null pointer" << G4endl;
406 return nullptr; 406 return nullptr;
407 } 407 }
408 } 408 }
409 409
410 //....oooOO0OOooo........oooOO0OOooo........oo 410 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
411 411
412 void G4PenelopeOscillatorManager::BuildOscilla 412 void G4PenelopeOscillatorManager::BuildOscillatorTable(const G4Material* material)
413 { 413 {
414 //THIS CORRESPONDS TO THE ROUTINE PEMATW of 414 //THIS CORRESPONDS TO THE ROUTINE PEMATW of PENELOPE
415 415
416 G4double meanAtomExcitationEnergy[99] = {19. 416 G4double meanAtomExcitationEnergy[99] = {19.2*eV, 41.8*eV, 40.0*eV, 63.7*eV, 76.0*eV, 81.0*eV,
417 82.0*eV, 95.0*eV,115.0*eV,137.0*e 417 82.0*eV, 95.0*eV,115.0*eV,137.0*eV,149.0*eV,156.0*eV,
418 166.0*eV, 418 166.0*eV,
419 173.0*eV,173.0*eV,180.0*eV,174.0* 419 173.0*eV,173.0*eV,180.0*eV,174.0*eV,188.0*eV,190.0*eV,191.0*eV,
420 216.0*eV,233.0*eV,245.0*eV,257.0* 420 216.0*eV,233.0*eV,245.0*eV,257.0*eV,272.0*eV,286.0*eV,297.0*eV,
421 311.0*eV,322.0*eV,330.0*eV,334.0* 421 311.0*eV,322.0*eV,330.0*eV,334.0*eV,350.0*eV,347.0*eV,348.0*eV,
422 343.0*eV,352.0*eV,363.0*eV,366.0* 422 343.0*eV,352.0*eV,363.0*eV,366.0*eV,379.0*eV,393.0*eV,417.0*eV,
423 424.0*eV,428.0*eV,441.0*eV,449.0* 423 424.0*eV,428.0*eV,441.0*eV,449.0*eV,470.0*eV,470.0*eV,469.0*eV,
424 488.0*eV,488.0*eV,487.0*eV,485.0* 424 488.0*eV,488.0*eV,487.0*eV,485.0*eV,491.0*eV,482.0*eV,488.0*eV,
425 491.0*eV,501.0*eV,523.0*eV,535.0* 425 491.0*eV,501.0*eV,523.0*eV,535.0*eV,546.0*eV,560.0*eV,574.0*eV,
426 580.0*eV,591.0*eV,614.0*eV,628.0* 426 580.0*eV,591.0*eV,614.0*eV,628.0*eV,650.0*eV,658.0*eV,674.0*eV,
427 684.0*eV,694.0*eV,705.0*eV,718.0* 427 684.0*eV,694.0*eV,705.0*eV,718.0*eV,727.0*eV,736.0*eV,746.0*eV,
428 757.0*eV,790.0*eV,790.0*eV,800.0* 428 757.0*eV,790.0*eV,790.0*eV,800.0*eV,810.0*eV,823.0*eV,823.0*eV,
429 830.0*eV,825.0*eV,794.0*eV,827.0* 429 830.0*eV,825.0*eV,794.0*eV,827.0*eV,826.0*eV,841.0*eV,847.0*eV,
430 878.0*eV,890.0*eV,902.0*eV,921.0* 430 878.0*eV,890.0*eV,902.0*eV,921.0*eV,934.0*eV,939.0*eV,952.0*eV,
431 966.0*eV,980.0*eV}; 431 966.0*eV,980.0*eV};
432 432
433 if (fVerbosityLevel > 0) 433 if (fVerbosityLevel > 0)
434 G4cout << "Going to build Oscillator Table 434 G4cout << "Going to build Oscillator Table for " << material->GetName() << G4endl;
435 435
436 G4int nElements = (G4int)material->GetNumber << 436 G4int nElements = material->GetNumberOfElements();
437 const G4ElementVector* elementVector = mater 437 const G4ElementVector* elementVector = material->GetElementVector();
438 438
439 //At the moment, there's no way in Geant4 to 439 //At the moment, there's no way in Geant4 to know if a material
440 //is defined with atom numbers or fraction o 440 //is defined with atom numbers or fraction of weigth
441 const G4double* fractionVector = material->G 441 const G4double* fractionVector = material->GetFractionVector();
442 442
443 //Take always the composition by fraction of 443 //Take always the composition by fraction of mass. For the composition by
444 //atoms: it is calculated by Geant4 but with 444 //atoms: it is calculated by Geant4 but with some rounding to integers
445 G4double totalZ = 0; 445 G4double totalZ = 0;
446 G4double totalMolecularWeight = 0; 446 G4double totalMolecularWeight = 0;
447 G4double meanExcitationEnergy = 0; 447 G4double meanExcitationEnergy = 0;
448 448
449 std::vector<G4double> *StechiometricFactors 449 std::vector<G4double> *StechiometricFactors = new std::vector<G4double>;
450 450
451 for (G4int i=0;i<nElements;i++) 451 for (G4int i=0;i<nElements;i++)
452 { 452 {
453 //G4int iZ = (G4int) (*elementVector)[i] 453 //G4int iZ = (G4int) (*elementVector)[i]->GetZ();
454 G4double fraction = fractionVector[i]; 454 G4double fraction = fractionVector[i];
455 G4double atomicWeigth = (*elementVector) 455 G4double atomicWeigth = (*elementVector)[i]->GetAtomicMassAmu();
456 StechiometricFactors->push_back(fraction 456 StechiometricFactors->push_back(fraction/atomicWeigth);
457 } 457 }
458 //Find max 458 //Find max
459 G4double MaxStechiometricFactor = 0.; 459 G4double MaxStechiometricFactor = 0.;
460 for (G4int i=0;i<nElements;i++) 460 for (G4int i=0;i<nElements;i++)
461 { 461 {
462 if ((*StechiometricFactors)[i] > MaxStec 462 if ((*StechiometricFactors)[i] > MaxStechiometricFactor)
463 MaxStechiometricFactor = (*StechiometricFact 463 MaxStechiometricFactor = (*StechiometricFactors)[i];
464 } 464 }
465 if (MaxStechiometricFactor<1e-16) 465 if (MaxStechiometricFactor<1e-16)
466 { 466 {
467 G4ExceptionDescription ed; 467 G4ExceptionDescription ed;
468 ed << "Problem with the mass composition 468 ed << "Problem with the mass composition of " << material->GetName() << G4endl;
469 ed << "MaxStechiometricFactor = " << Max 469 ed << "MaxStechiometricFactor = " << MaxStechiometricFactor << G4endl;
470 G4Exception("G4PenelopeOscillatorManager 470 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
471 "em2035",FatalException,ed); 471 "em2035",FatalException,ed);
472 } 472 }
473 //Normalize 473 //Normalize
474 for (G4int i=0;i<nElements;++i) << 474 for (G4int i=0;i<nElements;i++)
475 (*StechiometricFactors)[i] /= MaxStechiom 475 (*StechiometricFactors)[i] /= MaxStechiometricFactor;
476 476
477 // Equivalent atoms per molecule 477 // Equivalent atoms per molecule
478 G4double theatomsPerMolecule = 0; 478 G4double theatomsPerMolecule = 0;
479 for (G4int i=0;i<nElements;i++) 479 for (G4int i=0;i<nElements;i++)
480 theatomsPerMolecule += (*StechiometricFact 480 theatomsPerMolecule += (*StechiometricFactors)[i];
481 G4double moleculeDensity = 481 G4double moleculeDensity =
482 material->GetTotNbOfAtomsPerVolume()/theat 482 material->GetTotNbOfAtomsPerVolume()/theatomsPerMolecule; //molecules per unit volume
483 483
484 if (fVerbosityLevel > 1) 484 if (fVerbosityLevel > 1)
485 { 485 {
486 for (std::size_t i=0;i<StechiometricFact << 486 for (size_t i=0;i<StechiometricFactors->size();i++)
487 { 487 {
488 G4cout << "Element " << (*elementVector)[i 488 G4cout << "Element " << (*elementVector)[i]->GetSymbol() << " (Z = " <<
489 (*elementVector)[i]->GetZasInt() << ") - 489 (*elementVector)[i]->GetZasInt() << ") --> " <<
490 (*StechiometricFactors)[i] << " atoms/mo 490 (*StechiometricFactors)[i] << " atoms/molecule " << G4endl;
491 } 491 }
492 } 492 }
493 493
494 for (G4int i=0;i<nElements;++i) << 494 for (G4int i=0;i<nElements;i++)
495 { 495 {
496 G4int iZ = (*elementVector)[i]->GetZasIn 496 G4int iZ = (*elementVector)[i]->GetZasInt();
497 totalZ += iZ * (*StechiometricFactors)[i 497 totalZ += iZ * (*StechiometricFactors)[i];
498 totalMolecularWeight += (*elementVector) 498 totalMolecularWeight += (*elementVector)[i]->GetAtomicMassAmu() * (*StechiometricFactors)[i];
499 meanExcitationEnergy += iZ*G4Log(meanAto 499 meanExcitationEnergy += iZ*G4Log(meanAtomExcitationEnergy[iZ-1])*(*StechiometricFactors)[i];
500 std::pair<const G4Material*,G4int> theKe 500 std::pair<const G4Material*,G4int> theKey = std::make_pair(material,iZ);
501 if (!fAtomTablePerMolecule->count(theKey 501 if (!fAtomTablePerMolecule->count(theKey))
502 fAtomTablePerMolecule->insert(std::make_pair 502 fAtomTablePerMolecule->insert(std::make_pair(theKey,(*StechiometricFactors)[i]));
503 } 503 }
504 meanExcitationEnergy = G4Exp(meanExcitationE 504 meanExcitationEnergy = G4Exp(meanExcitationEnergy/totalZ);
505 505
506 fAtomicNumber->insert(std::make_pair(materia 506 fAtomicNumber->insert(std::make_pair(material,totalZ));
507 fAtomicMass->insert(std::make_pair(material, 507 fAtomicMass->insert(std::make_pair(material,totalMolecularWeight));
508 fExcitationEnergy->insert(std::make_pair(mat 508 fExcitationEnergy->insert(std::make_pair(material,meanExcitationEnergy));
509 fAtomsPerMolecule->insert(std::make_pair(mat 509 fAtomsPerMolecule->insert(std::make_pair(material,theatomsPerMolecule));
510 510
511 if (fVerbosityLevel > 1) 511 if (fVerbosityLevel > 1)
512 { 512 {
513 G4cout << "Calculated mean excitation en 513 G4cout << "Calculated mean excitation energy for " << material->GetName() <<
514 " = " << meanExcitationEnergy/eV << " eV" << 514 " = " << meanExcitationEnergy/eV << " eV" << G4endl;
515 } 515 }
516 516
517 std::vector<G4PenelopeOscillator> *helper = 517 std::vector<G4PenelopeOscillator> *helper = new std::vector<G4PenelopeOscillator>;
518 518
519 //First Oscillator: conduction band. Tentati 519 //First Oscillator: conduction band. Tentativaly assumed to consist of valence electrons (each
520 //atom contributes a number of electrons equ 520 //atom contributes a number of electrons equal to its lowest chemical valence)
521 G4PenelopeOscillator newOsc; 521 G4PenelopeOscillator newOsc;
522 newOsc.SetOscillatorStrength(0.); 522 newOsc.SetOscillatorStrength(0.);
523 newOsc.SetIonisationEnergy(0*eV); 523 newOsc.SetIonisationEnergy(0*eV);
524 newOsc.SetHartreeFactor(0); 524 newOsc.SetHartreeFactor(0);
525 newOsc.SetParentZ(0); 525 newOsc.SetParentZ(0);
526 newOsc.SetShellFlag(30); 526 newOsc.SetShellFlag(30);
527 newOsc.SetParentShellID(30); //does not corr 527 newOsc.SetParentShellID(30); //does not correspond to any "real" level
528 helper->push_back(newOsc); 528 helper->push_back(newOsc);
529 529
530 //Load elements and oscillators 530 //Load elements and oscillators
531 for (G4int k=0;k<nElements;k++) 531 for (G4int k=0;k<nElements;k++)
532 { 532 {
533 G4double Z = (*elementVector)[k]->GetZ() 533 G4double Z = (*elementVector)[k]->GetZ();
534 G4bool finished = false; 534 G4bool finished = false;
535 for (G4int i=0;i<2000 && !finished;i++) 535 for (G4int i=0;i<2000 && !finished;i++)
536 { 536 {
537 /* 537 /*
538 fElementData[0][i] = Z; 538 fElementData[0][i] = Z;
539 fElementData[1][i] = shellCode; 539 fElementData[1][i] = shellCode;
540 fElementData[2][i] = occupationNumber; 540 fElementData[2][i] = occupationNumber;
541 fElementData[3][i] = ionisationEnergy; 541 fElementData[3][i] = ionisationEnergy;
542 fElementData[4][i] = hartreeProfile; 542 fElementData[4][i] = hartreeProfile;
543 */ 543 */
544 if (fElementData[0][i] == Z) 544 if (fElementData[0][i] == Z)
545 { 545 {
546 G4int shellID = (G4int) fElementData[1 546 G4int shellID = (G4int) fElementData[1][i];
547 G4double occup = fElementData[2][i]; 547 G4double occup = fElementData[2][i];
548 if (shellID > 0) 548 if (shellID > 0)
549 { 549 {
550 550
551 if (std::fabs(occup) > 0) 551 if (std::fabs(occup) > 0)
552 { 552 {
553 G4PenelopeOscillator newOscLocal; 553 G4PenelopeOscillator newOscLocal;
554 newOscLocal.SetOscillatorStrength(st 554 newOscLocal.SetOscillatorStrength(std::fabs(occup)*(*StechiometricFactors)[k]);
555 newOscLocal.SetIonisationEnergy(fEle 555 newOscLocal.SetIonisationEnergy(fElementData[3][i]);
556 newOscLocal.SetHartreeFactor(fElemen 556 newOscLocal.SetHartreeFactor(fElementData[4][i]/fine_structure_const);
557 newOscLocal.SetParentZ(fElementData[ 557 newOscLocal.SetParentZ(fElementData[0][i]);
558 //keep track of the origianl shell l 558 //keep track of the origianl shell level
559 newOscLocal.SetParentShellID((G4int) 559 newOscLocal.SetParentShellID((G4int)fElementData[1][i]);
560 //register only K, L and M shells. O 560 //register only K, L and M shells. Outer shells all grouped with
561 //shellIndex = 30 561 //shellIndex = 30
562 if (fElementData[0][i] > 6 && fEleme 562 if (fElementData[0][i] > 6 && fElementData[1][i] < 10)
563 newOscLocal.SetShellFlag(((G4int)fElemen 563 newOscLocal.SetShellFlag(((G4int)fElementData[1][i]));
564 else 564 else
565 newOscLocal.SetShellFlag(30); 565 newOscLocal.SetShellFlag(30);
566 helper->push_back(newOscLocal); 566 helper->push_back(newOscLocal);
567 if (occup < 0) 567 if (occup < 0)
568 { 568 {
569 G4double ff = (*helper)[0].GetOscillat 569 G4double ff = (*helper)[0].GetOscillatorStrength();
570 ff += std::fabs(occup)*(*Stechiometric 570 ff += std::fabs(occup)*(*StechiometricFactors)[k];
571 (*helper)[0].SetOscillatorStrength(ff) 571 (*helper)[0].SetOscillatorStrength(ff);
572 } 572 }
573 } 573 }
574 } 574 }
575 } 575 }
576 if (fElementData[0][i] > Z) 576 if (fElementData[0][i] > Z)
577 finished = true; 577 finished = true;
578 } 578 }
579 } 579 }
580 580
581 delete StechiometricFactors; 581 delete StechiometricFactors;
582 582
583 //NOW: sort oscillators according to increas 583 //NOW: sort oscillators according to increasing ionisation energy
584 //Notice: it works because helper is a vecto 584 //Notice: it works because helper is a vector of _object_, not a
585 //vector to _pointers_ 585 //vector to _pointers_
586 std::sort(helper->begin(),helper->end()); 586 std::sort(helper->begin(),helper->end());
587 587
588 // Plasma energy and conduction band excitat 588 // Plasma energy and conduction band excitation
589 static const G4double RydbergEnergy = 13.605 589 static const G4double RydbergEnergy = 13.60569*eV;
590 G4double Omega = std::sqrt(4*pi*moleculeDens 590 G4double Omega = std::sqrt(4*pi*moleculeDensity*totalZ*Bohr_radius)*Bohr_radius*2.0*RydbergEnergy;
591 G4double conductionStrength = (*helper)[0].G 591 G4double conductionStrength = (*helper)[0].GetOscillatorStrength();
592 G4double plasmaEnergy = Omega*std::sqrt(cond 592 G4double plasmaEnergy = Omega*std::sqrt(conductionStrength/totalZ);
593 593
594 fPlasmaSquared->insert(std::make_pair(materi 594 fPlasmaSquared->insert(std::make_pair(material,Omega*Omega));
595 595
596 G4bool isAConductor = false; 596 G4bool isAConductor = false;
597 G4int nullOsc = 0; 597 G4int nullOsc = 0;
598 598
599 if (fVerbosityLevel > 1) 599 if (fVerbosityLevel > 1)
600 { 600 {
601 G4cout << "Estimated oscillator strength 601 G4cout << "Estimated oscillator strength and energy of plasmon: " <<
602 conductionStrength << " and " << plasmaEnerg 602 conductionStrength << " and " << plasmaEnergy/eV << " eV" << G4endl;
603 } 603 }
604 604
605 if (conductionStrength < 0.01 || plasmaEnerg 605 if (conductionStrength < 0.01 || plasmaEnergy<1.0*eV) //this is an insulator
606 { 606 {
607 if (fVerbosityLevel >1 ) 607 if (fVerbosityLevel >1 )
608 G4cout << material->GetName() << " is an ins 608 G4cout << material->GetName() << " is an insulator " << G4endl;
609 //remove conduction band oscillator 609 //remove conduction band oscillator
610 helper->erase(helper->begin()); 610 helper->erase(helper->begin());
611 } 611 }
612 else //this is a conductor, Outer shells mov 612 else //this is a conductor, Outer shells moved to conduction band
613 { 613 {
614 if (fVerbosityLevel >1 ) 614 if (fVerbosityLevel >1 )
615 G4cout << material->GetName() << " is a cond 615 G4cout << material->GetName() << " is a conductor " << G4endl;
616 isAConductor = true; 616 isAConductor = true;
617 //copy the conduction strength.. The num 617 //copy the conduction strength.. The number is going to change.
618 G4double conductionStrengthCopy = conduc 618 G4double conductionStrengthCopy = conductionStrength;
619 G4bool quit = false; 619 G4bool quit = false;
620 for (std::size_t i = 1; i<helper->size() << 620 for (size_t i = 1; i<helper->size() && !quit ;i++)
621 { 621 {
622 G4double oscStre = (*helper)[i].GetOscilla 622 G4double oscStre = (*helper)[i].GetOscillatorStrength();
623 //loop is repeated over here 623 //loop is repeated over here
624 if (oscStre < conductionStrengthCopy) 624 if (oscStre < conductionStrengthCopy)
625 { 625 {
626 conductionStrengthCopy = conductionStr 626 conductionStrengthCopy = conductionStrengthCopy-oscStre;
627 (*helper)[i].SetOscillatorStrength(0.) 627 (*helper)[i].SetOscillatorStrength(0.);
628 nullOsc++; 628 nullOsc++;
629 } 629 }
630 else //this is passed only once - no goto 630 else //this is passed only once - no goto -
631 { 631 {
632 quit = true; 632 quit = true;
633 (*helper)[i].SetOscillatorStrength(osc 633 (*helper)[i].SetOscillatorStrength(oscStre-conductionStrengthCopy);
634 if (std::fabs((*helper)[i].GetOscillat 634 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
635 { 635 {
636 conductionStrength += (*helper)[i].GetOs 636 conductionStrength += (*helper)[i].GetOscillatorStrength();
637 (*helper)[i].SetOscillatorStrength(0.); 637 (*helper)[i].SetOscillatorStrength(0.);
638 nullOsc++; 638 nullOsc++;
639 } 639 }
640 } 640 }
641 } 641 }
642 //Update conduction band 642 //Update conduction band
643 (*helper)[0].SetOscillatorStrength(condu 643 (*helper)[0].SetOscillatorStrength(conductionStrength);
644 (*helper)[0].SetIonisationEnergy(0.); 644 (*helper)[0].SetIonisationEnergy(0.);
645 (*helper)[0].SetResonanceEnergy(plasmaEn 645 (*helper)[0].SetResonanceEnergy(plasmaEnergy);
646 G4double hartree = 0.75/std::sqrt(3.0*pi 646 G4double hartree = 0.75/std::sqrt(3.0*pi*pi*moleculeDensity*
647 Bohr_radius*Bohr_radius*Bohr_radius* 647 Bohr_radius*Bohr_radius*Bohr_radius*conductionStrength);
648 (*helper)[0].SetHartreeFactor(hartree/fi 648 (*helper)[0].SetHartreeFactor(hartree/fine_structure_const);
649 } 649 }
650 650
651 //Check f-sum rule 651 //Check f-sum rule
652 G4double sum = 0; 652 G4double sum = 0;
653 for (std::size_t i=0;i<helper->size();++i) << 653 for (size_t i=0;i<helper->size();i++)
654 { 654 {
655 sum += (*helper)[i].GetOscillatorStrengt 655 sum += (*helper)[i].GetOscillatorStrength();
656 } 656 }
657 if (std::fabs(sum-totalZ) > (1e-6*totalZ)) 657 if (std::fabs(sum-totalZ) > (1e-6*totalZ))
658 { 658 {
659 G4ExceptionDescription ed; 659 G4ExceptionDescription ed;
660 ed << "Inconsistent oscillator data for 660 ed << "Inconsistent oscillator data for " << material->GetName() << G4endl;
661 ed << sum << " " << totalZ << G4endl; 661 ed << sum << " " << totalZ << G4endl;
662 G4Exception("G4PenelopeOscillatorManager 662 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
663 "em2036",FatalException,ed); 663 "em2036",FatalException,ed);
664 } 664 }
665 if (std::fabs(sum-totalZ) > (1e-12*totalZ)) 665 if (std::fabs(sum-totalZ) > (1e-12*totalZ))
666 { 666 {
667 G4double fact = totalZ/sum; 667 G4double fact = totalZ/sum;
668 for (std::size_t i=0;i<helper->size();++ << 668 for (size_t i=0;i<helper->size();i++)
669 { 669 {
670 G4double ff = (*helper)[i].GetOscillatorSt 670 G4double ff = (*helper)[i].GetOscillatorStrength()*fact;
671 (*helper)[i].SetOscillatorStrength(ff); 671 (*helper)[i].SetOscillatorStrength(ff);
672 } 672 }
673 } 673 }
674 674
675 //Remove null items 675 //Remove null items
676 for (G4int k=0;k<nullOsc;k++) 676 for (G4int k=0;k<nullOsc;k++)
677 { 677 {
678 G4bool exit=false; 678 G4bool exit=false;
679 for (std::size_t i=0;i<helper->size() && << 679 for (size_t i=0;i<helper->size() && !exit;i++)
680 { 680 {
681 if (std::fabs((*helper)[i].GetOscillatorSt 681 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
682 { 682 {
683 helper->erase(helper->begin()+i); 683 helper->erase(helper->begin()+i);
684 exit = true; 684 exit = true;
685 } 685 }
686 } 686 }
687 } 687 }
688 688
689 //Sternheimer's adjustment factor 689 //Sternheimer's adjustment factor
690 G4double adjustmentFactor = 0; 690 G4double adjustmentFactor = 0;
691 if (helper->size() > 1) 691 if (helper->size() > 1)
692 { 692 {
693 G4double TST = totalZ*G4Log(meanExcitati 693 G4double TST = totalZ*G4Log(meanExcitationEnergy/eV);
694 G4double AALow = 0.1; 694 G4double AALow = 0.1;
695 G4double AAHigh = 10.; 695 G4double AAHigh = 10.;
696 do 696 do
697 { 697 {
698 adjustmentFactor = (AALow+AAHigh)*0.5; 698 adjustmentFactor = (AALow+AAHigh)*0.5;
699 G4double sumLocal = 0; 699 G4double sumLocal = 0;
700 for (std::size_t i=0;i<helper->size();++i) << 700 for (size_t i=0;i<helper->size();i++)
701 { 701 {
702 if (i == 0 && isAConductor) 702 if (i == 0 && isAConductor)
703 { 703 {
704 G4double resEne = (*helper)[i].GetResona 704 G4double resEne = (*helper)[i].GetResonanceEnergy();
705 sumLocal += (*helper)[i].GetOscillatorSt 705 sumLocal += (*helper)[i].GetOscillatorStrength()*G4Log(resEne/eV);
706 } 706 }
707 else 707 else
708 { 708 {
709 G4double ionEne = (*helper)[i].GetIonisa 709 G4double ionEne = (*helper)[i].GetIonisationEnergy();
710 G4double oscStre = (*helper)[i].GetOscil 710 G4double oscStre = (*helper)[i].GetOscillatorStrength();
711 G4double WI2 = (adjustmentFactor*adjustm 711 G4double WI2 = (adjustmentFactor*adjustmentFactor*ionEne*ionEne) +
712 2./3.*(oscStre/totalZ)*Omega*Omega; 712 2./3.*(oscStre/totalZ)*Omega*Omega;
713 G4double resEne = std::sqrt(WI2); 713 G4double resEne = std::sqrt(WI2);
714 (*helper)[i].SetResonanceEnergy(resEne); 714 (*helper)[i].SetResonanceEnergy(resEne);
715 sumLocal += (*helper)[i].GetOscillatorS 715 sumLocal += (*helper)[i].GetOscillatorStrength()*G4Log(resEne/eV);
716 } 716 }
717 } 717 }
718 if (sumLocal < TST) 718 if (sumLocal < TST)
719 AALow = adjustmentFactor; 719 AALow = adjustmentFactor;
720 else 720 else
721 AAHigh = adjustmentFactor; 721 AAHigh = adjustmentFactor;
722 if (fVerbosityLevel > 3) 722 if (fVerbosityLevel > 3)
723 G4cout << "Sternheimer's adjustment fact 723 G4cout << "Sternheimer's adjustment factor loops: " << AALow << " " << AAHigh << " " <<
724 adjustmentFactor << " " << TST << " " 724 adjustmentFactor << " " << TST << " " <<
725 sumLocal << G4endl; 725 sumLocal << G4endl;
726 }while((AAHigh-AALow)>(1e-14*adjustmentFacto 726 }while((AAHigh-AALow)>(1e-14*adjustmentFactor));
727 } 727 }
728 else 728 else
729 { 729 {
730 G4double ionEne = (*helper)[0].GetIonisa 730 G4double ionEne = (*helper)[0].GetIonisationEnergy();
731 (*helper)[0].SetIonisationEnergy(std::fa 731 (*helper)[0].SetIonisationEnergy(std::fabs(ionEne));
732 (*helper)[0].SetResonanceEnergy(meanExci 732 (*helper)[0].SetResonanceEnergy(meanExcitationEnergy);
733 } 733 }
734 if (fVerbosityLevel > 1) 734 if (fVerbosityLevel > 1)
735 { 735 {
736 G4cout << "Sternheimer's adjustment fact 736 G4cout << "Sternheimer's adjustment factor: " << adjustmentFactor << G4endl;
737 } 737 }
738 738
739 //Check again for data consistency 739 //Check again for data consistency
740 G4double xcheck = (*helper)[0].GetOscillator 740 G4double xcheck = (*helper)[0].GetOscillatorStrength()*G4Log((*helper)[0].GetResonanceEnergy());
741 G4double TST = (*helper)[0].GetOscillatorStr 741 G4double TST = (*helper)[0].GetOscillatorStrength();
742 for (std::size_t i=1;i<helper->size();++i) << 742 for (size_t i=1;i<helper->size();i++)
743 { 743 {
744 xcheck += (*helper)[i].GetOscillatorStre 744 xcheck += (*helper)[i].GetOscillatorStrength()*G4Log((*helper)[i].GetResonanceEnergy());
745 TST += (*helper)[i].GetOscillatorStrengt 745 TST += (*helper)[i].GetOscillatorStrength();
746 } 746 }
747 if (std::fabs(TST-totalZ)>1e-8*totalZ) 747 if (std::fabs(TST-totalZ)>1e-8*totalZ)
748 { 748 {
749 G4ExceptionDescription ed; 749 G4ExceptionDescription ed;
750 ed << "Inconsistent oscillator data " << 750 ed << "Inconsistent oscillator data " << G4endl;
751 ed << TST << " " << totalZ << G4endl; 751 ed << TST << " " << totalZ << G4endl;
752 G4Exception("G4PenelopeOscillatorManager 752 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
753 "em2036",FatalException,ed); 753 "em2036",FatalException,ed);
754 } 754 }
755 xcheck = G4Exp(xcheck/totalZ); 755 xcheck = G4Exp(xcheck/totalZ);
756 if (std::fabs(xcheck-meanExcitationEnergy) > 756 if (std::fabs(xcheck-meanExcitationEnergy) > 1e-8*meanExcitationEnergy)
757 { 757 {
758 G4ExceptionDescription ed; 758 G4ExceptionDescription ed;
759 ed << "Error in Sterheimer factor calcul 759 ed << "Error in Sterheimer factor calculation " << G4endl;
760 ed << xcheck/eV << " " << meanExcitation 760 ed << xcheck/eV << " " << meanExcitationEnergy/eV << G4endl;
761 G4Exception("G4PenelopeOscillatorManager 761 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
762 "em2037",FatalException,ed); 762 "em2037",FatalException,ed);
763 } 763 }
764 764
765 //Selection of the lowest ionisation energy 765 //Selection of the lowest ionisation energy for inner shells. Only the K, L and M shells with
766 //ionisation energy less than the N1 shell o 766 //ionisation energy less than the N1 shell of the heaviest element in the material are considered as
767 //inner shells. As a results, the inner/oute 767 //inner shells. As a results, the inner/outer shell character of an atomic shell depends on the
768 //composition of the material. 768 //composition of the material.
769 G4double Zmax = 0; 769 G4double Zmax = 0;
770 for (G4int k=0;k<nElements;k++) 770 for (G4int k=0;k<nElements;k++)
771 { 771 {
772 G4double Z = (*elementVector)[k]->GetZ() 772 G4double Z = (*elementVector)[k]->GetZ();
773 if (Z>Zmax) Zmax = Z; 773 if (Z>Zmax) Zmax = Z;
774 } 774 }
775 //Find N1 level of the heaviest element (if 775 //Find N1 level of the heaviest element (if any).
776 G4bool found = false; 776 G4bool found = false;
777 G4double cutEnergy = 50*eV; 777 G4double cutEnergy = 50*eV;
778 for (std::size_t i=0;i<helper->size() && !fo << 778 for (size_t i=0;i<helper->size() && !found;i++)
779 { 779 {
780 G4double Z = (*helper)[i].GetParentZ(); 780 G4double Z = (*helper)[i].GetParentZ();
781 G4int shID = (*helper)[i].GetParentShell 781 G4int shID = (*helper)[i].GetParentShellID(); //look for the N1 level
782 if (shID == 10 && Z == Zmax) 782 if (shID == 10 && Z == Zmax)
783 { 783 {
784 found = true; 784 found = true;
785 if ((*helper)[i].GetIonisationEnergy() > c 785 if ((*helper)[i].GetIonisationEnergy() > cutEnergy)
786 cutEnergy = (*helper)[i].GetIonisationEn 786 cutEnergy = (*helper)[i].GetIonisationEnergy();
787 } 787 }
788 } 788 }
789 //Make that cutEnergy cannot be higher than 789 //Make that cutEnergy cannot be higher than 250 eV, namely the fluorescence level by
790 //Geant4 790 //Geant4
791 G4double lowEnergyLimitForFluorescence = 250 791 G4double lowEnergyLimitForFluorescence = 250*eV;
792 cutEnergy = std::min(cutEnergy,lowEnergyLimi 792 cutEnergy = std::min(cutEnergy,lowEnergyLimitForFluorescence);
793 793
794 if (fVerbosityLevel > 1) 794 if (fVerbosityLevel > 1)
795 G4cout << "Cutoff energy: " << cutEnergy 795 G4cout << "Cutoff energy: " << cutEnergy/eV << " eV" << G4endl;
796 // 796 //
797 //Copy helper in the oscillatorTable for Ion 797 //Copy helper in the oscillatorTable for Ionisation
798 // 798 //
799 //Oscillator table Ionisation for the materi 799 //Oscillator table Ionisation for the material
800 G4PenelopeOscillatorTable* theTable = new G4 800 G4PenelopeOscillatorTable* theTable = new G4PenelopeOscillatorTable(); //vector of oscillator
801 G4PenelopeOscillatorResEnergyComparator comp 801 G4PenelopeOscillatorResEnergyComparator comparator;
802 std::sort(helper->begin(),helper->end(),comp 802 std::sort(helper->begin(),helper->end(),comparator);
803 803
804 //COPY THE HELPER (vector of object) to theT 804 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
805 for (std::size_t i=0;i<helper->size();++i) << 805 for (size_t i=0;i<helper->size();i++)
806 { 806 {
807 //copy content --> one may need it later 807 //copy content --> one may need it later (e.g. to fill another table, with variations)
808 G4PenelopeOscillator* theOsc = new G4Pen 808 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
809 theTable->push_back(theOsc); 809 theTable->push_back(theOsc);
810 } 810 }
811 811
812 //Oscillators of outer shells with resonance 812 //Oscillators of outer shells with resonance energies differing by a factor less than
813 //Rgroup are grouped as a single oscillator 813 //Rgroup are grouped as a single oscillator
814 G4double Rgroup = 1.05; 814 G4double Rgroup = 1.05;
815 std::size_t Nost = theTable->size(); << 815 size_t Nost = theTable->size();
816 816
817 std::size_t firstIndex = (isAConductor) ? 1 << 817 size_t firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
818 G4bool loopAgain = false; 818 G4bool loopAgain = false;
819 G4int nLoops = 0; 819 G4int nLoops = 0;
820 G4int removedLevels = 0; 820 G4int removedLevels = 0;
821 do 821 do
822 { 822 {
823 loopAgain = false; 823 loopAgain = false;
824 nLoops++; 824 nLoops++;
825 if (Nost>firstIndex+1) 825 if (Nost>firstIndex+1)
826 { 826 {
827 removedLevels = 0; 827 removedLevels = 0;
828 for (std::size_t i=firstIndex;i<theTable-> << 828 for (size_t i=firstIndex;i<theTable->size()-1;i++)
829 { 829 {
830 G4bool skipLoop = false; 830 G4bool skipLoop = false;
831 G4int shellFlag = (*theTable)[i]->GetS 831 G4int shellFlag = (*theTable)[i]->GetShellFlag();
832 G4double ionEne = (*theTable)[i]->GetI 832 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
833 G4double resEne = (*theTable)[i]->GetR 833 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
834 G4double resEnePlus1 = (*theTable)[i+1 834 G4double resEnePlus1 = (*theTable)[i+1]->GetResonanceEnergy();
835 G4double oscStre = (*theTable)[i]->Get 835 G4double oscStre = (*theTable)[i]->GetOscillatorStrength();
836 G4double oscStrePlus1 = (*theTable)[i+ 836 G4double oscStrePlus1 = (*theTable)[i+1]->GetOscillatorStrength();
837 //if (shellFlag < 10 && ionEne>cutEner 837 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
838 if (ionEne>cutEnergy) //remove conditi 838 if (ionEne>cutEnergy) //remove condition that shellFlag < 10!
839 skipLoop = true; 839 skipLoop = true;
840 if (resEne<1.0*eV || resEnePlus1<1.0*e 840 if (resEne<1.0*eV || resEnePlus1<1.0*eV)
841 skipLoop = true; 841 skipLoop = true;
842 if (resEnePlus1 > Rgroup*resEne) 842 if (resEnePlus1 > Rgroup*resEne)
843 skipLoop = true; 843 skipLoop = true;
844 if (!skipLoop) 844 if (!skipLoop)
845 { 845 {
846 G4double newRes = G4Exp((oscStre*G4Log(r 846 G4double newRes = G4Exp((oscStre*G4Log(resEne)+
847 oscStrePlus1*G4Log(resEnePlus1 847 oscStrePlus1*G4Log(resEnePlus1))
848 /(oscStre+oscStrePlus1)); 848 /(oscStre+oscStrePlus1));
849 (*theTable)[i]->SetResonanceEnergy(newRe 849 (*theTable)[i]->SetResonanceEnergy(newRes);
850 G4double newIon = (oscStre*ionEne+ 850 G4double newIon = (oscStre*ionEne+
851 oscStrePlus1*(*theTable)[i+1]->Ge 851 oscStrePlus1*(*theTable)[i+1]->GetIonisationEnergy())/
852 (oscStre+oscStrePlus1); 852 (oscStre+oscStrePlus1);
853 (*theTable)[i]->SetIonisationEnergy(newI 853 (*theTable)[i]->SetIonisationEnergy(newIon);
854 G4double newStre = oscStre+oscStrePlus1; 854 G4double newStre = oscStre+oscStrePlus1;
855 (*theTable)[i]->SetOscillatorStrength(ne 855 (*theTable)[i]->SetOscillatorStrength(newStre);
856 G4double newHartree = (oscStre*(*theTabl 856 G4double newHartree = (oscStre*(*theTable)[i]->GetHartreeFactor()+
857 oscStrePlus1*(*theTable)[i+1]->GetH 857 oscStrePlus1*(*theTable)[i+1]->GetHartreeFactor())/
858 (oscStre+oscStrePlus1); 858 (oscStre+oscStrePlus1);
859 (*theTable)[i]->SetHartreeFactor(newHart 859 (*theTable)[i]->SetHartreeFactor(newHartree);
860 if ((*theTable)[i]->GetParentZ() != (*th 860 if ((*theTable)[i]->GetParentZ() != (*theTable)[i+1]->GetParentZ())
861 (*theTable)[i]->SetParentZ(0.); 861 (*theTable)[i]->SetParentZ(0.);
862 if (shellFlag < 10 || (*theTable)[i+1]-> 862 if (shellFlag < 10 || (*theTable)[i+1]->GetShellFlag() < 10)
863 { 863 {
864 G4int newFlag = std::min(shellFlag,( 864 G4int newFlag = std::min(shellFlag,(*theTable)[i+1]->GetShellFlag());
865 (*theTable)[i]->SetShellFlag(newFlag 865 (*theTable)[i]->SetShellFlag(newFlag);
866 } 866 }
867 else 867 else
868 (*theTable)[i]->SetShellFlag(30); 868 (*theTable)[i]->SetShellFlag(30);
869 //We've lost anyway the track of the ori 869 //We've lost anyway the track of the original level
870 (*theTable)[i]->SetParentShellID((*theTa 870 (*theTable)[i]->SetParentShellID((*theTable)[i]->GetShellFlag());
871 871
872 872
873 if (i<theTable->size()-2) 873 if (i<theTable->size()-2)
874 { 874 {
875 for (std::size_t ii=i+1;ii<theTable- << 875 for (size_t ii=i+1;ii<theTable->size()-1;ii++)
876 (*theTable)[ii] = (*theTable)[ii+1]; 876 (*theTable)[ii] = (*theTable)[ii+1];
877 } 877 }
878 //G4cout << theTable->size() << G4endl; 878 //G4cout << theTable->size() << G4endl;
879 theTable->erase(theTable->begin()+theTab 879 theTable->erase(theTable->begin()+theTable->size()-1); //delete last element
880 removedLevels++; 880 removedLevels++;
881 } 881 }
882 } 882 }
883 } 883 }
884 if (removedLevels) 884 if (removedLevels)
885 { 885 {
886 Nost -= removedLevels; 886 Nost -= removedLevels;
887 loopAgain = true; 887 loopAgain = true;
888 } 888 }
889 if (Rgroup < 1.414213 || Nost > 64) 889 if (Rgroup < 1.414213 || Nost > 64)
890 { 890 {
891 Rgroup = Rgroup*Rgroup; 891 Rgroup = Rgroup*Rgroup;
892 loopAgain = true; 892 loopAgain = true;
893 } 893 }
894 //Add protection against infinite loops 894 //Add protection against infinite loops here
895 if (nLoops > 100 && !removedLevels) 895 if (nLoops > 100 && !removedLevels)
896 loopAgain = false; 896 loopAgain = false;
897 }while(loopAgain); 897 }while(loopAgain);
898 898
899 if (fVerbosityLevel > 1) 899 if (fVerbosityLevel > 1)
900 { 900 {
901 G4cout << "Final grouping factor for Ion 901 G4cout << "Final grouping factor for Ionisation: " << Rgroup << G4endl;
902 } 902 }
903 903
904 //Final Electron/Positron model parameters 904 //Final Electron/Positron model parameters
905 for (std::size_t i=0;i<theTable->size();++i) << 905 for (size_t i=0;i<theTable->size();i++)
906 { 906 {
907 //Set cutoff recoil energy for the reson 907 //Set cutoff recoil energy for the resonant mode
908 G4double ionEne = (*theTable)[i]->GetIon 908 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
909 if (ionEne < 1e-3*eV) 909 if (ionEne < 1e-3*eV)
910 { 910 {
911 G4double resEne = (*theTable)[i]->GetReson 911 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
912 (*theTable)[i]->SetIonisationEnergy(0.*eV) 912 (*theTable)[i]->SetIonisationEnergy(0.*eV);
913 (*theTable)[i]->SetCutoffRecoilResonantEne 913 (*theTable)[i]->SetCutoffRecoilResonantEnergy(resEne);
914 } 914 }
915 else 915 else
916 (*theTable)[i]->SetCutoffRecoilResonantEnerg 916 (*theTable)[i]->SetCutoffRecoilResonantEnergy(ionEne);
917 } 917 }
918 918
919 //Last step 919 //Last step
920 fOscillatorStoreIonisation->insert(std::make 920 fOscillatorStoreIonisation->insert(std::make_pair(material,theTable));
921 921
922 /****************************************** 922 /******************************************
923 SAME FOR COMPTON 923 SAME FOR COMPTON
924 ******************************************/ 924 ******************************************/
925 // 925 //
926 //Copy helper in the oscillatorTable for Com 926 //Copy helper in the oscillatorTable for Compton
927 // 927 //
928 //Oscillator table Ionisation for the materi 928 //Oscillator table Ionisation for the material
929 G4PenelopeOscillatorTable* theTableC = new G 929 G4PenelopeOscillatorTable* theTableC = new G4PenelopeOscillatorTable(); //vector of oscillator
930 //order by ionisation energy 930 //order by ionisation energy
931 std::sort(helper->begin(),helper->end()); 931 std::sort(helper->begin(),helper->end());
932 //COPY THE HELPER (vector of object) to theT 932 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
933 for (std::size_t i=0;i<helper->size();++i) << 933 for (size_t i=0;i<helper->size();i++)
934 { 934 {
935 //copy content --> one may need it later 935 //copy content --> one may need it later (e.g. to fill another table, with variations)
936 G4PenelopeOscillator* theOsc = new G4Pen 936 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
937 theTableC->push_back(theOsc); 937 theTableC->push_back(theOsc);
938 } 938 }
939 //Oscillators of outer shells with resonance 939 //Oscillators of outer shells with resonance energies differing by a factor less than
940 //Rgroup are grouped as a single oscillator 940 //Rgroup are grouped as a single oscillator
941 Rgroup = 1.5; 941 Rgroup = 1.5;
942 Nost = theTableC->size(); 942 Nost = theTableC->size();
943 943
944 firstIndex = (isAConductor) ? 1 : 0; //for c 944 firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
945 loopAgain = false; 945 loopAgain = false;
946 removedLevels = 0; 946 removedLevels = 0;
947 do 947 do
948 { 948 {
949 nLoops++; 949 nLoops++;
950 loopAgain = false; 950 loopAgain = false;
951 if (Nost>firstIndex+1) 951 if (Nost>firstIndex+1)
952 { 952 {
953 removedLevels = 0; 953 removedLevels = 0;
954 for (std::size_t i=firstIndex;i<theTableC- << 954 for (size_t i=firstIndex;i<theTableC->size()-1;i++)
955 { 955 {
956 G4bool skipLoop = false; 956 G4bool skipLoop = false;
957 G4double ionEne = (*theTableC)[i]->Get 957 G4double ionEne = (*theTableC)[i]->GetIonisationEnergy();
958 G4double ionEnePlus1 = (*theTableC)[i+ 958 G4double ionEnePlus1 = (*theTableC)[i+1]->GetIonisationEnergy();
959 G4double oscStre = (*theTableC)[i]->Ge 959 G4double oscStre = (*theTableC)[i]->GetOscillatorStrength();
960 G4double oscStrePlus1 = (*theTableC)[i 960 G4double oscStrePlus1 = (*theTableC)[i+1]->GetOscillatorStrength();
961 //if (shellFlag < 10 && ionEne>cutEner 961 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
962 if (ionEne>cutEnergy) 962 if (ionEne>cutEnergy)
963 skipLoop = true; 963 skipLoop = true;
964 if (ionEne<1.0*eV || ionEnePlus1<1.0*e 964 if (ionEne<1.0*eV || ionEnePlus1<1.0*eV)
965 skipLoop = true; 965 skipLoop = true;
966 if (ionEnePlus1 > Rgroup*ionEne) 966 if (ionEnePlus1 > Rgroup*ionEne)
967 skipLoop = true; 967 skipLoop = true;
968 968
969 if (!skipLoop) 969 if (!skipLoop)
970 { 970 {
971 G4double newIon = (oscStre*ionEne+ 971 G4double newIon = (oscStre*ionEne+
972 oscStrePlus1*ionEnePlus1)/ 972 oscStrePlus1*ionEnePlus1)/
973 (oscStre+oscStrePlus1); 973 (oscStre+oscStrePlus1);
974 (*theTableC)[i]->SetIonisationEnergy(new 974 (*theTableC)[i]->SetIonisationEnergy(newIon);
975 G4double newStre = oscStre+oscStrePlus1; 975 G4double newStre = oscStre+oscStrePlus1;
976 (*theTableC)[i]->SetOscillatorStrength(n 976 (*theTableC)[i]->SetOscillatorStrength(newStre);
977 G4double newHartree = (oscStre*(*theTabl 977 G4double newHartree = (oscStre*(*theTableC)[i]->GetHartreeFactor()+
978 oscStrePlus1*(*theTableC)[i+1]->Get 978 oscStrePlus1*(*theTableC)[i+1]->GetHartreeFactor())/
979 (oscStre+oscStrePlus1); 979 (oscStre+oscStrePlus1);
980 (*theTableC)[i]->SetHartreeFactor(newHar 980 (*theTableC)[i]->SetHartreeFactor(newHartree);
981 if ((*theTableC)[i]->GetParentZ() != (*t 981 if ((*theTableC)[i]->GetParentZ() != (*theTableC)[i+1]->GetParentZ())
982 (*theTableC)[i]->SetParentZ(0.); 982 (*theTableC)[i]->SetParentZ(0.);
983 (*theTableC)[i]->SetShellFlag(30); 983 (*theTableC)[i]->SetShellFlag(30);
984 (*theTableC)[i]->SetParentShellID((*theT 984 (*theTableC)[i]->SetParentShellID((*theTableC)[i]->GetShellFlag());
985 985
986 if (i<theTableC->size()-2) 986 if (i<theTableC->size()-2)
987 { 987 {
988 for (std::size_t ii=i+1;ii<theTableC << 988 for (size_t ii=i+1;ii<theTableC->size()-1;ii++)
989 (*theTableC)[ii] = (*theTableC)[ii+1]; 989 (*theTableC)[ii] = (*theTableC)[ii+1];
990 } 990 }
991 theTableC->erase(theTableC->begin()+theT 991 theTableC->erase(theTableC->begin()+theTableC->size()-1); //delete last element
992 removedLevels++; 992 removedLevels++;
993 } 993 }
994 } 994 }
995 } 995 }
996 if (removedLevels) 996 if (removedLevels)
997 { 997 {
998 Nost -= removedLevels; 998 Nost -= removedLevels;
999 loopAgain = true; 999 loopAgain = true;
1000 } 1000 }
1001 if (Rgroup < 2.0 || Nost > 64) 1001 if (Rgroup < 2.0 || Nost > 64)
1002 { 1002 {
1003 Rgroup = Rgroup*Rgroup; 1003 Rgroup = Rgroup*Rgroup;
1004 loopAgain = true; 1004 loopAgain = true;
1005 } 1005 }
1006 //Add protection against infinite loops 1006 //Add protection against infinite loops here
1007 if (nLoops > 100 && !removedLevels) 1007 if (nLoops > 100 && !removedLevels)
1008 loopAgain = false; 1008 loopAgain = false;
1009 }while(loopAgain); 1009 }while(loopAgain);
1010 1010
1011 1011
1012 if (fVerbosityLevel > 1) 1012 if (fVerbosityLevel > 1)
1013 { 1013 {
1014 G4cout << "Final grouping factor for Co 1014 G4cout << "Final grouping factor for Compton: " << Rgroup << G4endl;
1015 } 1015 }
1016 1016
1017 //Last step 1017 //Last step
1018 fOscillatorStoreCompton->insert(std::make_ 1018 fOscillatorStoreCompton->insert(std::make_pair(material,theTableC));
1019 1019
1020 //CLEAN UP theHelper and its content 1020 //CLEAN UP theHelper and its content
1021 delete helper; 1021 delete helper;
1022 if (fVerbosityLevel > 1) 1022 if (fVerbosityLevel > 1)
1023 Dump(material); 1023 Dump(material);
1024 1024
1025 return; 1025 return;
1026 } 1026 }
1027 1027
1028 //....oooOO0OOooo........oooOO0OOooo........o 1028 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1029 1029
1030 void G4PenelopeOscillatorManager::ReadElement 1030 void G4PenelopeOscillatorManager::ReadElementData()
1031 { 1031 {
1032 if (fVerbosityLevel > 0) 1032 if (fVerbosityLevel > 0)
1033 { 1033 {
1034 G4cout << "G4PenelopeOscillatorManager: 1034 G4cout << "G4PenelopeOscillatorManager::ReadElementData()" << G4endl;
1035 G4cout << "Going to read Element Data" 1035 G4cout << "Going to read Element Data" << G4endl;
1036 } 1036 }
1037 const char* path = G4FindDataDir("G4LEDAT << 1037 char* path = std::getenv("G4LEDATA");
1038 if(!path) << 1038 if (!path)
1039 { 1039 {
1040 G4String excep = "G4PenelopeOscillatorM 1040 G4String excep = "G4PenelopeOscillatorManager - G4LEDATA environment variable not set!";
1041 G4Exception("G4PenelopeOscillatorManage 1041 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1042 "em0006",FatalException,excep); 1042 "em0006",FatalException,excep);
1043 return; 1043 return;
1044 } 1044 }
1045 G4String pathString(path); 1045 G4String pathString(path);
1046 G4String pathFile = pathString + "/penelope 1046 G4String pathFile = pathString + "/penelope/pdatconf.p08";
1047 std::ifstream file(pathFile); 1047 std::ifstream file(pathFile);
1048 1048
1049 if (!file.is_open()) 1049 if (!file.is_open())
1050 { 1050 {
1051 G4String excep = "G4PenelopeOscillatorM 1051 G4String excep = "G4PenelopeOscillatorManager - data file " + pathFile + " not found!";
1052 G4Exception("G4PenelopeOscillatorManage 1052 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1053 "em0003",FatalException,excep); 1053 "em0003",FatalException,excep);
1054 } 1054 }
1055 1055
1056 G4AtomicTransitionManager* theTransitionMan 1056 G4AtomicTransitionManager* theTransitionManager =
1057 G4AtomicTransitionManager::Instance(); 1057 G4AtomicTransitionManager::Instance();
1058 theTransitionManager->Initialise(); 1058 theTransitionManager->Initialise();
1059 1059
1060 //Read header (22 lines) 1060 //Read header (22 lines)
1061 G4String theHeader; 1061 G4String theHeader;
1062 for (G4int iline=0;iline<22;iline++) 1062 for (G4int iline=0;iline<22;iline++)
1063 getline(file,theHeader); 1063 getline(file,theHeader);
1064 //Done 1064 //Done
1065 G4int Z=0; 1065 G4int Z=0;
1066 G4int shellCode = 0; 1066 G4int shellCode = 0;
1067 G4String shellId = "NULL"; 1067 G4String shellId = "NULL";
1068 G4int occupationNumber = 0; 1068 G4int occupationNumber = 0;
1069 G4double ionisationEnergy = 0.0*eV; 1069 G4double ionisationEnergy = 0.0*eV;
1070 G4double hartreeProfile = 0.; 1070 G4double hartreeProfile = 0.;
1071 G4int shellCounter = 0; 1071 G4int shellCounter = 0;
1072 G4int oldZ = -1; 1072 G4int oldZ = -1;
1073 G4int numberOfShells = 0; 1073 G4int numberOfShells = 0;
1074 //Start reading data 1074 //Start reading data
1075 for (G4int i=0;!file.eof();i++) 1075 for (G4int i=0;!file.eof();i++)
1076 { 1076 {
1077 file >> Z >> shellCode >> shellId >> oc 1077 file >> Z >> shellCode >> shellId >> occupationNumber >> ionisationEnergy >> hartreeProfile;
1078 if (Z>0 && i<2000) 1078 if (Z>0 && i<2000)
1079 { 1079 {
1080 fElementData[0][i] = Z; 1080 fElementData[0][i] = Z;
1081 fElementData[1][i] = shellCode; 1081 fElementData[1][i] = shellCode;
1082 fElementData[2][i] = occupationNumber; 1082 fElementData[2][i] = occupationNumber;
1083 //reset things 1083 //reset things
1084 if (Z != oldZ) 1084 if (Z != oldZ)
1085 { 1085 {
1086 shellCounter = 0; 1086 shellCounter = 0;
1087 oldZ = Z; 1087 oldZ = Z;
1088 numberOfShells = theTransitionManager 1088 numberOfShells = theTransitionManager->NumberOfShells(Z);
1089 } 1089 }
1090 G4double bindingEnergy = -1*eV; 1090 G4double bindingEnergy = -1*eV;
1091 if (shellCounter<numberOfShells) 1091 if (shellCounter<numberOfShells)
1092 { 1092 {
1093 G4AtomicShell* shell = theTransitionM 1093 G4AtomicShell* shell = theTransitionManager->Shell(Z,shellCounter);
1094 bindingEnergy = shell->BindingEnergy( 1094 bindingEnergy = shell->BindingEnergy();
1095 } 1095 }
1096 //Valid level found in the G4AtomicTransi 1096 //Valid level found in the G4AtomicTransition database: keep it, otherwise use
1097 //the ionisation energy found in the Pene 1097 //the ionisation energy found in the Penelope database
1098 fElementData[3][i] = (bindingEnergy>100*e 1098 fElementData[3][i] = (bindingEnergy>100*eV) ? bindingEnergy : ionisationEnergy*eV;
1099 fElementData[4][i] = hartreeProfile; 1099 fElementData[4][i] = hartreeProfile;
1100 shellCounter++; 1100 shellCounter++;
1101 } 1101 }
1102 } 1102 }
1103 file.close(); 1103 file.close();
1104 1104
1105 if (fVerbosityLevel > 1) 1105 if (fVerbosityLevel > 1)
1106 { 1106 {
1107 G4cout << "G4PenelopeOscillatorManager: 1107 G4cout << "G4PenelopeOscillatorManager::ReadElementData(): Data file read" << G4endl;
1108 } 1108 }
1109 fReadElementData = true; 1109 fReadElementData = true;
1110 return; 1110 return;
1111 } 1111 }
1112 1112
1113 //....oooOO0OOooo........oooOO0OOooo........o 1113 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1114 G4double G4PenelopeOscillatorManager::GetMean 1114 G4double G4PenelopeOscillatorManager::GetMeanExcitationEnergy(const G4Material* mat)
1115 { 1115 {
1116 // (1) First time, create fOscillatorStores 1116 // (1) First time, create fOscillatorStores and read data
1117 CheckForTablesCreated(); 1117 CheckForTablesCreated();
1118 1118
1119 // (2) Check if the material has been alrea 1119 // (2) Check if the material has been already included
1120 if (fExcitationEnergy->count(mat)) 1120 if (fExcitationEnergy->count(mat))
1121 return fExcitationEnergy->find(mat)->seco 1121 return fExcitationEnergy->find(mat)->second;
1122 1122
1123 // (3) If we are here, it means that we hav 1123 // (3) If we are here, it means that we have to create the table for the material
1124 BuildOscillatorTable(mat); 1124 BuildOscillatorTable(mat);
1125 1125
1126 // (4) now, the oscillator store should be 1126 // (4) now, the oscillator store should be ok
1127 if (fExcitationEnergy->count(mat)) 1127 if (fExcitationEnergy->count(mat))
1128 return fExcitationEnergy->find(mat)->seco 1128 return fExcitationEnergy->find(mat)->second;
1129 else 1129 else
1130 { 1130 {
1131 G4cout << "G4PenelopeOscillatorManager: 1131 G4cout << "G4PenelopeOscillatorManager::GetMolecularExcitationEnergy() " << G4endl;
1132 G4cout << "Impossible to retrieve the e 1132 G4cout << "Impossible to retrieve the excitation energy for " << mat->GetName() << G4endl;
1133 return 0; 1133 return 0;
1134 } 1134 }
1135 } 1135 }
1136 1136
1137 //....oooOO0OOooo........oooOO0OOooo........o 1137 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1138 G4double G4PenelopeOscillatorManager::GetPlas 1138 G4double G4PenelopeOscillatorManager::GetPlasmaEnergySquared(const G4Material* mat)
1139 { 1139 {
1140 // (1) First time, create fOscillatorStores 1140 // (1) First time, create fOscillatorStores and read data
1141 CheckForTablesCreated(); 1141 CheckForTablesCreated();
1142 1142
1143 // (2) Check if the material has been alrea 1143 // (2) Check if the material has been already included
1144 if (fPlasmaSquared->count(mat)) 1144 if (fPlasmaSquared->count(mat))
1145 return fPlasmaSquared->find(mat)->second; 1145 return fPlasmaSquared->find(mat)->second;
1146 1146
1147 // (3) If we are here, it means that we hav 1147 // (3) If we are here, it means that we have to create the table for the material
1148 BuildOscillatorTable(mat); 1148 BuildOscillatorTable(mat);
1149 1149
1150 // (4) now, the oscillator store should be 1150 // (4) now, the oscillator store should be ok
1151 if (fPlasmaSquared->count(mat)) 1151 if (fPlasmaSquared->count(mat))
1152 return fPlasmaSquared->find(mat)->second; 1152 return fPlasmaSquared->find(mat)->second;
1153 else 1153 else
1154 { 1154 {
1155 G4cout << "G4PenelopeOscillatorManager: 1155 G4cout << "G4PenelopeOscillatorManager::GetPlasmaEnergySquared() " << G4endl;
1156 G4cout << "Impossible to retrieve the p 1156 G4cout << "Impossible to retrieve the plasma energy for " << mat->GetName() << G4endl;
1157 return 0; 1157 return 0;
1158 } 1158 }
1159 } 1159 }
1160 1160
1161 //....oooOO0OOooo........oooOO0OOooo........o 1161 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1162 1162
1163 G4double G4PenelopeOscillatorManager::GetAtom 1163 G4double G4PenelopeOscillatorManager::GetAtomsPerMolecule(const G4Material* mat)
1164 { 1164 {
1165 // (1) First time, create fOscillatorStores 1165 // (1) First time, create fOscillatorStores and read data
1166 CheckForTablesCreated(); 1166 CheckForTablesCreated();
1167 1167
1168 // (2) Check if the material has been alrea 1168 // (2) Check if the material has been already included
1169 if (fAtomsPerMolecule->count(mat)) 1169 if (fAtomsPerMolecule->count(mat))
1170 return fAtomsPerMolecule->find(mat)->seco 1170 return fAtomsPerMolecule->find(mat)->second;
1171 1171
1172 // (3) If we are here, it means that we hav 1172 // (3) If we are here, it means that we have to create the table for the material
1173 BuildOscillatorTable(mat); 1173 BuildOscillatorTable(mat);
1174 1174
1175 // (4) now, the oscillator store should be 1175 // (4) now, the oscillator store should be ok
1176 if (fAtomsPerMolecule->count(mat)) 1176 if (fAtomsPerMolecule->count(mat))
1177 return fAtomsPerMolecule->find(mat)->seco 1177 return fAtomsPerMolecule->find(mat)->second;
1178 else 1178 else
1179 { 1179 {
1180 G4cout << "G4PenelopeOscillatorManager: 1180 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1181 G4cout << "Impossible to retrieve the n 1181 G4cout << "Impossible to retrieve the number of atoms per molecule for "
1182 << mat->GetName() << G4endl; 1182 << mat->GetName() << G4endl;
1183 return 0; 1183 return 0;
1184 } 1184 }
1185 } 1185 }
1186 1186
1187 //....oooOO0OOooo........oooOO0OOooo........o 1187 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1188 1188
1189 G4double G4PenelopeOscillatorManager::GetNumb 1189 G4double G4PenelopeOscillatorManager::GetNumberOfZAtomsPerMolecule(const G4Material* mat,G4int Z)
1190 { 1190 {
1191 // (1) First time, create fOscillatorStores 1191 // (1) First time, create fOscillatorStores and read data
1192 CheckForTablesCreated(); 1192 CheckForTablesCreated();
1193 1193
1194 // (2) Check if the material/Z couple has b 1194 // (2) Check if the material/Z couple has been already included
1195 std::pair<const G4Material*,G4int> theKey = 1195 std::pair<const G4Material*,G4int> theKey = std::make_pair(mat,Z);
1196 if (fAtomTablePerMolecule->count(theKey)) 1196 if (fAtomTablePerMolecule->count(theKey))
1197 return fAtomTablePerMolecule->find(theKey 1197 return fAtomTablePerMolecule->find(theKey)->second;
1198 1198
1199 // (3) If we are here, it means that we hav 1199 // (3) If we are here, it means that we have to create the table for the material
1200 BuildOscillatorTable(mat); 1200 BuildOscillatorTable(mat);
1201 1201
1202 // (4) now, the oscillator store should be 1202 // (4) now, the oscillator store should be ok
1203 if (fAtomTablePerMolecule->count(theKey)) 1203 if (fAtomTablePerMolecule->count(theKey))
1204 return fAtomTablePerMolecule->find(theKey 1204 return fAtomTablePerMolecule->find(theKey)->second;
1205 else 1205 else
1206 { 1206 {
1207 G4cout << "G4PenelopeOscillatorManager: 1207 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1208 G4cout << "Impossible to retrieve the n 1208 G4cout << "Impossible to retrieve the number of atoms per molecule for Z = "
1209 << Z << " in material " << mat->GetNam 1209 << Z << " in material " << mat->GetName() << G4endl;
1210 return 0; 1210 return 0;
1211 } 1211 }
1212 } 1212 }
1213 1213