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