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