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25 // 25 //
26 // Authors: Luciano Pandola (luciano.pandola a 26 // Authors: Luciano Pandola (luciano.pandola at lngs.infn.it)
27 // 27 //
28 // History: 28 // History:
29 // ----------- 29 // -----------
30 // 30 //
31 // 03 Dec 2009 First working version, Lucian 31 // 03 Dec 2009 First working version, Luciano Pandola
32 // 16 Feb 2010 Added methods to store also t 32 // 16 Feb 2010 Added methods to store also total Z and A for the
33 // molecule, Luciano Pandola 33 // molecule, Luciano Pandola
34 // 19 Feb 2010 Scale the Hartree factors in 34 // 19 Feb 2010 Scale the Hartree factors in the Compton Oscillator
35 // table by (1/fine_structure_co 35 // table by (1/fine_structure_const), since the models use
36 // always the ratio (hartreeFact 36 // always the ratio (hartreeFactor/fine_structure_const)
37 // 16 Mar 2010 Added methods to calculate an 37 // 16 Mar 2010 Added methods to calculate and store mean exc energy
38 // and plasma energy (used for I 38 // and plasma energy (used for Ionisation). L Pandola
39 // 18 Mar 2010 Added method to retrieve numb 39 // 18 Mar 2010 Added method to retrieve number of atoms per
40 // molecule. L. Pandola 40 // molecule. L. Pandola
41 // 06 Sep 2011 Override the local Penelope d 41 // 06 Sep 2011 Override the local Penelope database and use the main
42 // G4AtomicDeexcitation database 42 // G4AtomicDeexcitation database to retrieve the shell
43 // binding energies. L. Pandola 43 // binding energies. L. Pandola
44 // 15 Mar 2012 Added method to retrieve numb 44 // 15 Mar 2012 Added method to retrieve number of atom of given Z per
45 // molecule. Restore the origina 45 // molecule. Restore the original Penelope database for levels
46 // below 100 eV. L. Pandola 46 // below 100 eV. L. Pandola
47 // 47 //
48 // ------------------------------------------- 48 // -------------------------------------------------------------------
49 49
50 #include "G4PenelopeOscillatorManager.hh" 50 #include "G4PenelopeOscillatorManager.hh"
51 51
52 #include "globals.hh" 52 #include "globals.hh"
53 #include "G4PhysicalConstants.hh" 53 #include "G4PhysicalConstants.hh"
54 #include "G4SystemOfUnits.hh" 54 #include "G4SystemOfUnits.hh"
55 #include "G4AtomicTransitionManager.hh" 55 #include "G4AtomicTransitionManager.hh"
56 #include "G4AtomicShell.hh" 56 #include "G4AtomicShell.hh"
57 #include "G4Material.hh" 57 #include "G4Material.hh"
58 #include "G4Exp.hh" 58 #include "G4Exp.hh"
59 59
60 //....oooOO0OOooo........oooOO0OOooo........oo 60 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
61 61
62 G4ThreadLocal G4PenelopeOscillatorManager* G4P <<
63 <<
64 //....oooOO0OOooo........oooOO0OOooo........oo <<
65 <<
66 G4PenelopeOscillatorManager::G4PenelopeOscilla 62 G4PenelopeOscillatorManager::G4PenelopeOscillatorManager() :
67 fOscillatorStoreIonisation(nullptr),fOscilla << 63 oscillatorStoreIonisation(0),oscillatorStoreCompton(0),atomicNumber(0),
68 fAtomicNumber(nullptr),fAtomicMass(nullptr), << 64 atomicMass(0),excitationEnergy(0),plasmaSquared(0),atomsPerMolecule(0),
69 fPlasmaSquared(nullptr),fAtomsPerMolecule(nu << 65 atomTablePerMolecule(0)
70 fAtomTablePerMolecule(nullptr) <<
71 { 66 {
72 fReadElementData = false; 67 fReadElementData = false;
73 for (G4int i=0;i<5;i++) 68 for (G4int i=0;i<5;i++)
74 { 69 {
75 for (G4int j=0;j<2000;j++) 70 for (G4int j=0;j<2000;j++)
76 fElementData[i][j] = 0.; << 71 elementData[i][j] = 0.;
77 } 72 }
78 fVerbosityLevel = 0; << 73 verbosityLevel = 0;
79 } 74 }
80 75
81 //....oooOO0OOooo........oooOO0OOooo........oo 76 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
82 77
83 G4PenelopeOscillatorManager::~G4PenelopeOscill 78 G4PenelopeOscillatorManager::~G4PenelopeOscillatorManager()
84 { 79 {
85 Clear(); 80 Clear();
86 delete instance; 81 delete instance;
87 } 82 }
88 83
89 //....oooOO0OOooo........oooOO0OOooo........oo 84 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
90 85
>> 86 G4ThreadLocal G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::instance = 0;
>> 87
>> 88 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
>> 89
91 G4PenelopeOscillatorManager* G4PenelopeOscilla 90 G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::GetOscillatorManager()
92 { 91 {
93 if (!instance) 92 if (!instance)
94 instance = new G4PenelopeOscillatorManager 93 instance = new G4PenelopeOscillatorManager();
95 return instance; 94 return instance;
96 } 95 }
97 96
98 //....oooOO0OOooo........oooOO0OOooo........oo 97 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
99 98
100 void G4PenelopeOscillatorManager::Clear() 99 void G4PenelopeOscillatorManager::Clear()
101 { 100 {
102 if (fVerbosityLevel > 1) << 101 if (verbosityLevel > 1)
103 G4cout << " G4PenelopeOscillatorManager::C 102 G4cout << " G4PenelopeOscillatorManager::Clear() - Clean Oscillator Tables" << G4endl;
104 103
105 //Clean up OscillatorStoreIonisation 104 //Clean up OscillatorStoreIonisation
106 for (auto& item : (*fOscillatorStoreIonisati << 105 std::map<const G4Material*,G4PenelopeOscillatorTable*>::iterator i;
>> 106 for (i=oscillatorStoreIonisation->begin();i != oscillatorStoreIonisation->end();i++)
107 { 107 {
108 G4PenelopeOscillatorTable* table = item. << 108 G4PenelopeOscillatorTable* table = i->second;
109 if (table) 109 if (table)
110 { 110 {
111 for (std::size_t k=0;k<table->size();++k) << 111 for (size_t k=0;k<table->size();k++) //clean individual oscillators
112 { 112 {
113 if ((*table)[k]) 113 if ((*table)[k])
114 delete ((*table)[k]); 114 delete ((*table)[k]);
115 } 115 }
116 delete table; 116 delete table;
117 } 117 }
118 } 118 }
119 delete fOscillatorStoreIonisation; << 119 delete oscillatorStoreIonisation;
120 120
121 //Clean up OscillatorStoreCompton 121 //Clean up OscillatorStoreCompton
122 for (auto& item : (*fOscillatorStoreCompton) << 122 for (i=oscillatorStoreCompton->begin();i != oscillatorStoreCompton->end();i++)
123 { 123 {
124 G4PenelopeOscillatorTable* table = item. << 124 G4PenelopeOscillatorTable* table = i->second;
125 if (table) 125 if (table)
126 { 126 {
127 for (std::size_t k=0;k<table->size();++k) << 127 for (size_t k=0;k<table->size();k++) //clean individual oscillators
128 { 128 {
129 if ((*table)[k]) 129 if ((*table)[k])
130 delete ((*table)[k]); 130 delete ((*table)[k]);
131 } 131 }
132 delete table; 132 delete table;
133 } 133 }
134 } 134 }
135 delete fOscillatorStoreCompton; << 135 delete oscillatorStoreCompton;
136 136
137 if (fAtomicMass) delete fAtomicMass; << 137 if (atomicMass) delete atomicMass;
138 if (fAtomicNumber) delete fAtomicNumber; << 138 if (atomicNumber) delete atomicNumber;
139 if (fExcitationEnergy) delete fExcitationEne << 139 if (excitationEnergy) delete excitationEnergy;
140 if (fPlasmaSquared) delete fPlasmaSquared; << 140 if (plasmaSquared) delete plasmaSquared;
141 if (fAtomsPerMolecule) delete fAtomsPerMolec << 141 if (atomsPerMolecule) delete atomsPerMolecule;
142 if (fAtomTablePerMolecule) delete fAtomTable << 142 if (atomTablePerMolecule) delete atomTablePerMolecule;
143 } 143 }
144 144
145 //....oooOO0OOooo........oooOO0OOooo........oo 145 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
146 146
147 void G4PenelopeOscillatorManager::Dump(const G 147 void G4PenelopeOscillatorManager::Dump(const G4Material* material)
148 { 148 {
149 G4PenelopeOscillatorTable* theTable = GetOsc 149 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
150 if (!theTable) 150 if (!theTable)
151 { 151 {
152 G4cout << " G4PenelopeOscillatorManager: 152 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
153 G4cout << "Problem in retrieving the Ion << 153 G4cout << "Problem in retrieving the Ionisation Oscillator Table for " << material->GetName() << G4endl;
154 << material->GetName() << G4endl; <<
155 return; 154 return;
156 } 155 }
157 G4cout << "********************************* 156 G4cout << "*********************************************************************" << G4endl;
158 G4cout << " Penelope Oscillator Table Ionisa 157 G4cout << " Penelope Oscillator Table Ionisation for " << material->GetName() << G4endl;
159 G4cout << "********************************* 158 G4cout << "*********************************************************************" << G4endl;
160 G4cout << "The table contains " << theTable- 159 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
161 G4cout << "********************************* 160 G4cout << "*********************************************************************" << G4endl;
162 if (theTable->size() < 10) 161 if (theTable->size() < 10)
163 for (std::size_t k=0;k<theTable->size();++ << 162 for (size_t k=0;k<theTable->size();k++)
164 { 163 {
165 G4cout << "Oscillator # " << k << " Z = " << 164 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
166 " Shell Flag = " << (*theTable)[k]->GetShe 165 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
167 " Parent shell ID = " << (*theTable)[k]->G 166 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
168 G4cout << "Ionisation energy = " << (*theTab 167 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
169 G4cout << "Occupation number = " << (*theTab 168 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
170 G4cout << "Resonance energy = " << (*theTabl 169 G4cout << "Resonance energy = " << (*theTable)[k]->GetResonanceEnergy()/eV << " eV" << G4endl;
171 G4cout << "Cufoff resonance energy = " << 170 G4cout << "Cufoff resonance energy = " <<
172 (*theTable)[k]->GetCutoffRecoilResonantEne 171 (*theTable)[k]->GetCutoffRecoilResonantEnergy()/eV << " eV" << G4endl;
173 G4cout << "********************************* 172 G4cout << "*********************************************************************" << G4endl;
174 } 173 }
175 for (std::size_t k=0;k<theTable->size();++k) << 174 for (size_t k=0;k<theTable->size();k++)
176 { 175 {
177 G4cout << k << " " << (*theTable)[k]->Ge 176 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
178 (*theTable)[k]->GetIonisationEnergy()/eV << << 177 (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetResonanceEnergy()/eV << " " <<
179 << (*theTable)[k]->GetResonanceEnergy() <<
180 (*theTable)[k]->GetParentZ() << " " << (*the 178 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
181 (*theTable)[k]->GetParentShellID() << G4endl 179 (*theTable)[k]->GetParentShellID() << G4endl;
182 } 180 }
183 G4cout << "********************************* 181 G4cout << "*********************************************************************" << G4endl;
184 182
>> 183
185 //Compton table 184 //Compton table
186 theTable = GetOscillatorTableCompton(materia 185 theTable = GetOscillatorTableCompton(material);
187 if (!theTable) 186 if (!theTable)
188 { 187 {
189 G4cout << " G4PenelopeOscillatorManager: 188 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
190 G4cout << "Problem in retrieving the Com << 189 G4cout << "Problem in retrieving the Compton Oscillator Table for " << material->GetName() << G4endl;
191 material->GetName() << G4endl; <<
192 return; 190 return;
193 } 191 }
194 G4cout << "********************************* 192 G4cout << "*********************************************************************" << G4endl;
195 G4cout << " Penelope Oscillator Table Compto 193 G4cout << " Penelope Oscillator Table Compton for " << material->GetName() << G4endl;
196 G4cout << "********************************* 194 G4cout << "*********************************************************************" << G4endl;
197 G4cout << "The table contains " << theTable- 195 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
198 G4cout << "********************************* 196 G4cout << "*********************************************************************" << G4endl;
199 if (theTable->size() < 10) 197 if (theTable->size() < 10)
200 for (std::size_t k=0;k<theTable->size();++ << 198 for (size_t k=0;k<theTable->size();k++)
201 { 199 {
202 G4cout << "Oscillator # " << k << " Z = " << 200 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
203 " Shell Flag = " << (*theTable)[k]->GetShe 201 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
204 " Parent shell ID = " << (*theTable)[k]-> 202 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
205 G4cout << "Compton index = " << (*theTable)[ 203 G4cout << "Compton index = " << (*theTable)[k]->GetHartreeFactor() << G4endl;
206 G4cout << "Ionisation energy = " << (*theTab 204 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
207 G4cout << "Occupation number = " << (*theTab 205 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
208 G4cout << "********************************* 206 G4cout << "*********************************************************************" << G4endl;
209 } 207 }
210 for (std::size_t k=0;k<theTable->size();++k) << 208 for (size_t k=0;k<theTable->size();k++)
211 { 209 {
212 G4cout << k << " " << (*theTable)[k]->Ge 210 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
213 (*theTable)[k]->GetIonisationEnergy()/eV << 211 (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetHartreeFactor() << " " <<
214 (*theTable)[k]->GetParentZ() << " " << (*the 212 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
215 (*theTable)[k]->GetParentShellID() << G4endl 213 (*theTable)[k]->GetParentShellID() << G4endl;
216 } 214 }
217 G4cout << "********************************* 215 G4cout << "*********************************************************************" << G4endl;
218 216
219 return; 217 return;
220 } 218 }
221 219
222 //....oooOO0OOooo........oooOO0OOooo........oo 220 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
223 221
224 void G4PenelopeOscillatorManager::CheckForTabl 222 void G4PenelopeOscillatorManager::CheckForTablesCreated()
225 { 223 {
226 //Tables should be created at the same time, 224 //Tables should be created at the same time, since they are both filled
227 //simultaneously 225 //simultaneously
228 if (!fOscillatorStoreIonisation) << 226 if (!oscillatorStoreIonisation)
229 { 227 {
230 fOscillatorStoreIonisation = new std::ma << 228 oscillatorStoreIonisation = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
231 if (!fReadElementData) 229 if (!fReadElementData)
232 ReadElementData(); 230 ReadElementData();
233 if (!fOscillatorStoreIonisation) << 231 if (!oscillatorStoreIonisation)
234 //It should be ok now 232 //It should be ok now
235 G4Exception("G4PenelopeOscillatorManager::Ge 233 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
236 "em2034",FatalException, 234 "em2034",FatalException,
237 "Problem in allocating the Oscillator 235 "Problem in allocating the Oscillator Store for Ionisation");
238 } 236 }
239 237
240 if (!fOscillatorStoreCompton) << 238 if (!oscillatorStoreCompton)
241 { 239 {
242 fOscillatorStoreCompton = new std::map<c << 240 oscillatorStoreCompton = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
243 if (!fReadElementData) 241 if (!fReadElementData)
244 ReadElementData(); 242 ReadElementData();
245 if (!fOscillatorStoreCompton) << 243 if (!oscillatorStoreCompton)
246 //It should be ok now 244 //It should be ok now
247 G4Exception("G4PenelopeOscillatorManager::Ge 245 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
248 "em2034",FatalException, 246 "em2034",FatalException,
249 "Problem in allocating the Oscillator 247 "Problem in allocating the Oscillator Store for Compton");
250 } 248 }
251 249
252 if (!fAtomicNumber) << 250 if (!atomicNumber)
253 fAtomicNumber = new std::map<const G4Mater << 251 atomicNumber = new std::map<const G4Material*,G4double>;
254 if (!fAtomicMass) << 252 if (!atomicMass)
255 fAtomicMass = new std::map<const G4Materia << 253 atomicMass = new std::map<const G4Material*,G4double>;
256 if (!fExcitationEnergy) << 254 if (!excitationEnergy)
257 fExcitationEnergy = new std::map<const G4M << 255 excitationEnergy = new std::map<const G4Material*,G4double>;
258 if (!fPlasmaSquared) << 256 if (!plasmaSquared)
259 fPlasmaSquared = new std::map<const G4Mate << 257 plasmaSquared = new std::map<const G4Material*,G4double>;
260 if (!fAtomsPerMolecule) << 258 if (!atomsPerMolecule)
261 fAtomsPerMolecule = new std::map<const G4M << 259 atomsPerMolecule = new std::map<const G4Material*,G4double>;
262 if (!fAtomTablePerMolecule) << 260 if (!atomTablePerMolecule)
263 fAtomTablePerMolecule = new std::map< std: << 261 atomTablePerMolecule = new std::map< std::pair<const G4Material*,G4int>, G4double>;
264 } 262 }
265 263
266 264
267 //....oooOO0OOooo........oooOO0OOooo........oo 265 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
268 266
269 G4double G4PenelopeOscillatorManager::GetTotal 267 G4double G4PenelopeOscillatorManager::GetTotalZ(const G4Material* mat)
270 { 268 {
271 // (1) First time, create fOscillatorStores << 269 // (1) First time, create oscillatorStores and read data
272 CheckForTablesCreated(); 270 CheckForTablesCreated();
273 271
274 // (2) Check if the material has been alread 272 // (2) Check if the material has been already included
275 if (fAtomicNumber->count(mat)) << 273 if (atomicNumber->count(mat))
276 return fAtomicNumber->find(mat)->second; << 274 return atomicNumber->find(mat)->second;
277 275
278 // (3) If we are here, it means that we have 276 // (3) If we are here, it means that we have to create the table for the material
279 BuildOscillatorTable(mat); 277 BuildOscillatorTable(mat);
280 278
281 // (4) now, the oscillator store should be o 279 // (4) now, the oscillator store should be ok
282 if (fAtomicNumber->count(mat)) << 280 if (atomicNumber->count(mat))
283 return fAtomicNumber->find(mat)->second; << 281 return atomicNumber->find(mat)->second;
284 else 282 else
285 { 283 {
286 G4cout << "G4PenelopeOscillatorManager:: 284 G4cout << "G4PenelopeOscillatorManager::GetTotalZ() " << G4endl;
287 G4cout << "Impossible to retrieve the to 285 G4cout << "Impossible to retrieve the total Z for " << mat->GetName() << G4endl;
288 return 0; 286 return 0;
289 } 287 }
290 } 288 }
291 289
292 //....oooOO0OOooo........oooOO0OOooo........oo 290 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
293 291
294 G4double G4PenelopeOscillatorManager::GetTotal 292 G4double G4PenelopeOscillatorManager::GetTotalA(const G4Material* mat)
295 { 293 {
296 // (1) First time, create fOscillatorStores << 294 // (1) First time, create oscillatorStores and read data
297 CheckForTablesCreated(); 295 CheckForTablesCreated();
298 296
299 // (2) Check if the material has been alread 297 // (2) Check if the material has been already included
300 if (fAtomicMass->count(mat)) << 298 if (atomicMass->count(mat))
301 return fAtomicMass->find(mat)->second; << 299 return atomicMass->find(mat)->second;
302 300
303 // (3) If we are here, it means that we have 301 // (3) If we are here, it means that we have to create the table for the material
304 BuildOscillatorTable(mat); 302 BuildOscillatorTable(mat);
305 303
306 // (4) now, the oscillator store should be o 304 // (4) now, the oscillator store should be ok
307 if (fAtomicMass->count(mat)) << 305 if (atomicMass->count(mat))
308 return fAtomicMass->find(mat)->second; << 306 return atomicMass->find(mat)->second;
309 else 307 else
310 { 308 {
311 G4cout << "G4PenelopeOscillatorManager:: 309 G4cout << "G4PenelopeOscillatorManager::GetTotalA() " << G4endl;
312 G4cout << "Impossible to retrieve the to 310 G4cout << "Impossible to retrieve the total A for " << mat->GetName() << G4endl;
313 return 0; 311 return 0;
314 } 312 }
315 } 313 }
316 314
317 //....oooOO0OOooo........oooOO0OOooo........oo 315 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
318 316
319 G4PenelopeOscillatorTable* G4PenelopeOscillato 317 G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableIonisation(const G4Material* mat)
320 { 318 {
321 // (1) First time, create fOscillatorStores << 319 // (1) First time, create oscillatorStores and read data
322 CheckForTablesCreated(); 320 CheckForTablesCreated();
323 321
324 // (2) Check if the material has been alread 322 // (2) Check if the material has been already included
325 if (fOscillatorStoreIonisation->count(mat)) << 323 if (oscillatorStoreIonisation->count(mat))
326 { 324 {
327 //Ok, it exists 325 //Ok, it exists
328 return fOscillatorStoreIonisation->find( << 326 return oscillatorStoreIonisation->find(mat)->second;
329 } 327 }
330 328
331 // (3) If we are here, it means that we have 329 // (3) If we are here, it means that we have to create the table for the material
332 BuildOscillatorTable(mat); 330 BuildOscillatorTable(mat);
333 331
334 // (4) now, the oscillator store should be o 332 // (4) now, the oscillator store should be ok
335 if (fOscillatorStoreIonisation->count(mat)) << 333 if (oscillatorStoreIonisation->count(mat))
336 return fOscillatorStoreIonisation->find(ma << 334 return oscillatorStoreIonisation->find(mat)->second;
337 else 335 else
338 { 336 {
339 G4cout << "G4PenelopeOscillatorManager:: 337 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableIonisation() " << G4endl;
340 G4cout << "Impossible to create ionisati 338 G4cout << "Impossible to create ionisation oscillator table for " << mat->GetName() << G4endl;
341 return nullptr; << 339 return NULL;
342 } 340 }
343 } 341 }
344 342
345 //....oooOO0OOooo........oooOO0OOooo........oo 343 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
346 344
347 G4PenelopeOscillator* G4PenelopeOscillatorMana 345 G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorIonisation(const G4Material* material,
348 G4int index) 346 G4int index)
349 { 347 {
350 G4PenelopeOscillatorTable* theTable = GetOsc 348 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
351 if (((std::size_t)index) < theTable->size()) << 349 if (((size_t)index) < theTable->size())
352 return (*theTable)[index]; 350 return (*theTable)[index];
353 else 351 else
354 { 352 {
355 G4cout << "WARNING: Ionisation table for 353 G4cout << "WARNING: Ionisation table for material " << material->GetName() << " has " <<
356 theTable->size() << " oscillators" << G4endl 354 theTable->size() << " oscillators" << G4endl;
357 G4cout << "Oscillator #" << index << " c 355 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
358 G4cout << "Returning null pointer" << G4 356 G4cout << "Returning null pointer" << G4endl;
359 return nullptr; << 357 return NULL;
360 } 358 }
361 } 359 }
362 360
363 361
364 //....oooOO0OOooo........oooOO0OOooo........oo 362 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
365 363
366 G4PenelopeOscillatorTable* G4PenelopeOscillato 364 G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableCompton(const G4Material* mat)
367 { 365 {
368 // (1) First time, create fOscillatorStore a << 366 // (1) First time, create oscillatorStore and read data
369 CheckForTablesCreated(); 367 CheckForTablesCreated();
370 368
371 // (2) Check if the material has been alread 369 // (2) Check if the material has been already included
372 if (fOscillatorStoreCompton->count(mat)) << 370 if (oscillatorStoreCompton->count(mat))
373 { 371 {
374 //Ok, it exists 372 //Ok, it exists
375 return fOscillatorStoreCompton->find(mat << 373 return oscillatorStoreCompton->find(mat)->second;
376 } 374 }
377 375
378 // (3) If we are here, it means that we have 376 // (3) If we are here, it means that we have to create the table for the material
379 BuildOscillatorTable(mat); 377 BuildOscillatorTable(mat);
380 378
381 // (4) now, the oscillator store should be o 379 // (4) now, the oscillator store should be ok
382 if (fOscillatorStoreCompton->count(mat)) << 380 if (oscillatorStoreCompton->count(mat))
383 return fOscillatorStoreCompton->find(mat)- << 381 return oscillatorStoreCompton->find(mat)->second;
384 else 382 else
385 { 383 {
386 G4cout << "G4PenelopeOscillatorManager:: 384 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableCompton() " << G4endl;
387 G4cout << "Impossible to create Compton 385 G4cout << "Impossible to create Compton oscillator table for " << mat->GetName() << G4endl;
388 return nullptr; << 386 return NULL;
389 } 387 }
390 } 388 }
391 389
392 //....oooOO0OOooo........oooOO0OOooo........oo 390 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
393 391
394 G4PenelopeOscillator* G4PenelopeOscillatorMana 392 G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorCompton(const G4Material* material,
395 G4int index) 393 G4int index)
396 { 394 {
397 G4PenelopeOscillatorTable* theTable = GetOsc 395 G4PenelopeOscillatorTable* theTable = GetOscillatorTableCompton(material);
398 if (((std::size_t)index) < theTable->size()) << 396 if (((size_t)index) < theTable->size())
399 return (*theTable)[index]; 397 return (*theTable)[index];
400 else 398 else
401 { 399 {
402 G4cout << "WARNING: Compton table for ma 400 G4cout << "WARNING: Compton table for material " << material->GetName() << " has " <<
403 theTable->size() << " oscillators" << G4endl 401 theTable->size() << " oscillators" << G4endl;
404 G4cout << "Oscillator #" << index << " c 402 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
405 G4cout << "Returning null pointer" << G4 403 G4cout << "Returning null pointer" << G4endl;
406 return nullptr; << 404 return NULL;
407 } 405 }
408 } 406 }
409 407
410 //....oooOO0OOooo........oooOO0OOooo........oo 408 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
411 409
412 void G4PenelopeOscillatorManager::BuildOscilla 410 void G4PenelopeOscillatorManager::BuildOscillatorTable(const G4Material* material)
413 { 411 {
414 //THIS CORRESPONDS TO THE ROUTINE PEMATW of 412 //THIS CORRESPONDS TO THE ROUTINE PEMATW of PENELOPE
415 413
416 G4double meanAtomExcitationEnergy[99] = {19. 414 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 415 82.0*eV, 95.0*eV,115.0*eV,137.0*eV,149.0*eV,156.0*eV,
418 166.0*eV, 416 166.0*eV,
419 173.0*eV,173.0*eV,180.0*eV,174.0* 417 173.0*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* 418 216.0*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* 419 311.0*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* 420 343.0*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* 421 424.0*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* 422 488.0*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* 423 491.0*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* 424 580.0*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* 425 684.0*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* 426 757.0*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* 427 830.0*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* 428 878.0*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}; 429 966.0*eV,980.0*eV};
432 430
433 if (fVerbosityLevel > 0) << 431 if (verbosityLevel > 0)
434 G4cout << "Going to build Oscillator Table 432 G4cout << "Going to build Oscillator Table for " << material->GetName() << G4endl;
435 433
436 G4int nElements = (G4int)material->GetNumber << 434 G4int nElements = material->GetNumberOfElements();
437 const G4ElementVector* elementVector = mater 435 const G4ElementVector* elementVector = material->GetElementVector();
438 436
>> 437
439 //At the moment, there's no way in Geant4 to 438 //At the moment, there's no way in Geant4 to know if a material
440 //is defined with atom numbers or fraction o 439 //is defined with atom numbers or fraction of weigth
441 const G4double* fractionVector = material->G 440 const G4double* fractionVector = material->GetFractionVector();
442 441
>> 442
443 //Take always the composition by fraction of 443 //Take always the composition by fraction of mass. For the composition by
444 //atoms: it is calculated by Geant4 but with 444 //atoms: it is calculated by Geant4 but with some rounding to integers
445 G4double totalZ = 0; 445 G4double totalZ = 0;
446 G4double totalMolecularWeight = 0; 446 G4double totalMolecularWeight = 0;
447 G4double meanExcitationEnergy = 0; 447 G4double meanExcitationEnergy = 0;
448 448
449 std::vector<G4double> *StechiometricFactors 449 std::vector<G4double> *StechiometricFactors = new std::vector<G4double>;
450 450
451 for (G4int i=0;i<nElements;i++) 451 for (G4int i=0;i<nElements;i++)
452 { 452 {
453 //G4int iZ = (G4int) (*elementVector)[i] 453 //G4int iZ = (G4int) (*elementVector)[i]->GetZ();
454 G4double fraction = fractionVector[i]; 454 G4double fraction = fractionVector[i];
455 G4double atomicWeigth = (*elementVector) 455 G4double atomicWeigth = (*elementVector)[i]->GetAtomicMassAmu();
456 StechiometricFactors->push_back(fraction 456 StechiometricFactors->push_back(fraction/atomicWeigth);
457 } 457 }
458 //Find max 458 //Find max
459 G4double MaxStechiometricFactor = 0.; 459 G4double MaxStechiometricFactor = 0.;
460 for (G4int i=0;i<nElements;i++) 460 for (G4int i=0;i<nElements;i++)
461 { 461 {
462 if ((*StechiometricFactors)[i] > MaxStec 462 if ((*StechiometricFactors)[i] > MaxStechiometricFactor)
463 MaxStechiometricFactor = (*StechiometricFact 463 MaxStechiometricFactor = (*StechiometricFactors)[i];
464 } 464 }
465 if (MaxStechiometricFactor<1e-16) 465 if (MaxStechiometricFactor<1e-16)
466 { 466 {
467 G4ExceptionDescription ed; 467 G4ExceptionDescription ed;
468 ed << "Problem with the mass composition 468 ed << "Problem with the mass composition of " << material->GetName() << G4endl;
469 ed << "MaxStechiometricFactor = " << Max 469 ed << "MaxStechiometricFactor = " << MaxStechiometricFactor << G4endl;
470 G4Exception("G4PenelopeOscillatorManager 470 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
471 "em2035",FatalException,ed); 471 "em2035",FatalException,ed);
472 } 472 }
473 //Normalize 473 //Normalize
474 for (G4int i=0;i<nElements;++i) << 474 for (G4int i=0;i<nElements;i++)
475 (*StechiometricFactors)[i] /= MaxStechiom 475 (*StechiometricFactors)[i] /= MaxStechiometricFactor;
476 476
477 // Equivalent atoms per molecule 477 // Equivalent atoms per molecule
478 G4double theatomsPerMolecule = 0; 478 G4double theatomsPerMolecule = 0;
479 for (G4int i=0;i<nElements;i++) 479 for (G4int i=0;i<nElements;i++)
480 theatomsPerMolecule += (*StechiometricFact 480 theatomsPerMolecule += (*StechiometricFactors)[i];
481 G4double moleculeDensity = 481 G4double moleculeDensity =
482 material->GetTotNbOfAtomsPerVolume()/theat 482 material->GetTotNbOfAtomsPerVolume()/theatomsPerMolecule; //molecules per unit volume
483 483
484 if (fVerbosityLevel > 1) << 484
>> 485 if (verbosityLevel > 1)
485 { 486 {
486 for (std::size_t i=0;i<StechiometricFact << 487 for (size_t i=0;i<StechiometricFactors->size();i++)
487 { 488 {
488 G4cout << "Element " << (*elementVector)[i 489 G4cout << "Element " << (*elementVector)[i]->GetSymbol() << " (Z = " <<
489 (*elementVector)[i]->GetZasInt() << ") - << 490 (*elementVector)[i]->GetZ() << ") --> " <<
490 (*StechiometricFactors)[i] << " atoms/mo 491 (*StechiometricFactors)[i] << " atoms/molecule " << G4endl;
491 } 492 }
492 } 493 }
493 494
494 for (G4int i=0;i<nElements;++i) << 495
>> 496 for (G4int i=0;i<nElements;i++)
495 { 497 {
496 G4int iZ = (*elementVector)[i]->GetZasIn << 498 G4int iZ = (G4int) (*elementVector)[i]->GetZ();
497 totalZ += iZ * (*StechiometricFactors)[i 499 totalZ += iZ * (*StechiometricFactors)[i];
498 totalMolecularWeight += (*elementVector) 500 totalMolecularWeight += (*elementVector)[i]->GetAtomicMassAmu() * (*StechiometricFactors)[i];
499 meanExcitationEnergy += iZ*G4Log(meanAto << 501 meanExcitationEnergy += iZ*std::log(meanAtomExcitationEnergy[iZ-1])*(*StechiometricFactors)[i];
>> 502 /*
>> 503 G4cout << iZ << " " << (*StechiometricFactors)[i] << " " << totalZ << " " <<
>> 504 totalMolecularWeight/(g/mole) << " " << meanExcitationEnergy << " " <<
>> 505 meanAtomExcitationEnergy[iZ-1]/eV <<
>> 506 G4endl;
>> 507 */
500 std::pair<const G4Material*,G4int> theKe 508 std::pair<const G4Material*,G4int> theKey = std::make_pair(material,iZ);
501 if (!fAtomTablePerMolecule->count(theKey << 509 if (!atomTablePerMolecule->count(theKey))
502 fAtomTablePerMolecule->insert(std::make_pair << 510 atomTablePerMolecule->insert(std::make_pair(theKey,(*StechiometricFactors)[i]));
503 } 511 }
504 meanExcitationEnergy = G4Exp(meanExcitationE 512 meanExcitationEnergy = G4Exp(meanExcitationEnergy/totalZ);
505 513
506 fAtomicNumber->insert(std::make_pair(materia << 514 atomicNumber->insert(std::make_pair(material,totalZ));
507 fAtomicMass->insert(std::make_pair(material, << 515 atomicMass->insert(std::make_pair(material,totalMolecularWeight));
508 fExcitationEnergy->insert(std::make_pair(mat << 516 excitationEnergy->insert(std::make_pair(material,meanExcitationEnergy));
509 fAtomsPerMolecule->insert(std::make_pair(mat << 517 atomsPerMolecule->insert(std::make_pair(material,theatomsPerMolecule));
>> 518
510 519
511 if (fVerbosityLevel > 1) << 520 if (verbosityLevel > 1)
512 { 521 {
513 G4cout << "Calculated mean excitation en 522 G4cout << "Calculated mean excitation energy for " << material->GetName() <<
514 " = " << meanExcitationEnergy/eV << " eV" << 523 " = " << meanExcitationEnergy/eV << " eV" << G4endl;
515 } 524 }
516 525
517 std::vector<G4PenelopeOscillator> *helper = 526 std::vector<G4PenelopeOscillator> *helper = new std::vector<G4PenelopeOscillator>;
518 527
519 //First Oscillator: conduction band. Tentati 528 //First Oscillator: conduction band. Tentativaly assumed to consist of valence electrons (each
520 //atom contributes a number of electrons equ 529 //atom contributes a number of electrons equal to its lowest chemical valence)
521 G4PenelopeOscillator newOsc; 530 G4PenelopeOscillator newOsc;
522 newOsc.SetOscillatorStrength(0.); 531 newOsc.SetOscillatorStrength(0.);
523 newOsc.SetIonisationEnergy(0*eV); 532 newOsc.SetIonisationEnergy(0*eV);
524 newOsc.SetHartreeFactor(0); 533 newOsc.SetHartreeFactor(0);
525 newOsc.SetParentZ(0); 534 newOsc.SetParentZ(0);
526 newOsc.SetShellFlag(30); 535 newOsc.SetShellFlag(30);
527 newOsc.SetParentShellID(30); //does not corr 536 newOsc.SetParentShellID(30); //does not correspond to any "real" level
528 helper->push_back(newOsc); 537 helper->push_back(newOsc);
529 538
530 //Load elements and oscillators 539 //Load elements and oscillators
531 for (G4int k=0;k<nElements;k++) 540 for (G4int k=0;k<nElements;k++)
532 { 541 {
533 G4double Z = (*elementVector)[k]->GetZ() 542 G4double Z = (*elementVector)[k]->GetZ();
534 G4bool finished = false; 543 G4bool finished = false;
535 for (G4int i=0;i<2000 && !finished;i++) 544 for (G4int i=0;i<2000 && !finished;i++)
536 { 545 {
537 /* 546 /*
538 fElementData[0][i] = Z; << 547 elementData[0][i] = Z;
539 fElementData[1][i] = shellCode; << 548 elementData[1][i] = shellCode;
540 fElementData[2][i] = occupationNumber; << 549 elementData[2][i] = occupationNumber;
541 fElementData[3][i] = ionisationEnergy; << 550 elementData[3][i] = ionisationEnergy;
542 fElementData[4][i] = hartreeProfile; << 551 elementData[4][i] = hartreeProfile;
543 */ 552 */
544 if (fElementData[0][i] == Z) << 553 if (elementData[0][i] == Z)
545 { 554 {
546 G4int shellID = (G4int) fElementData[1 << 555 G4int shellID = (G4int) elementData[1][i];
547 G4double occup = fElementData[2][i]; << 556 G4double occup = elementData[2][i];
548 if (shellID > 0) 557 if (shellID > 0)
549 { 558 {
550 559
551 if (std::fabs(occup) > 0) 560 if (std::fabs(occup) > 0)
552 { 561 {
553 G4PenelopeOscillator newOscLocal; 562 G4PenelopeOscillator newOscLocal;
554 newOscLocal.SetOscillatorStrength(st 563 newOscLocal.SetOscillatorStrength(std::fabs(occup)*(*StechiometricFactors)[k]);
555 newOscLocal.SetIonisationEnergy(fEle << 564 newOscLocal.SetIonisationEnergy(elementData[3][i]);
556 newOscLocal.SetHartreeFactor(fElemen << 565 newOscLocal.SetHartreeFactor(elementData[4][i]/fine_structure_const);
557 newOscLocal.SetParentZ(fElementData[ << 566 newOscLocal.SetParentZ(elementData[0][i]);
558 //keep track of the origianl shell l 567 //keep track of the origianl shell level
559 newOscLocal.SetParentShellID((G4int) << 568 newOscLocal.SetParentShellID((G4int)elementData[1][i]);
560 //register only K, L and M shells. O 569 //register only K, L and M shells. Outer shells all grouped with
561 //shellIndex = 30 570 //shellIndex = 30
562 if (fElementData[0][i] > 6 && fEleme << 571 if (elementData[0][i] > 6 && elementData[1][i] < 10)
563 newOscLocal.SetShellFlag(((G4int)fElemen << 572 newOscLocal.SetShellFlag(((G4int)elementData[1][i]));
564 else 573 else
565 newOscLocal.SetShellFlag(30); 574 newOscLocal.SetShellFlag(30);
566 helper->push_back(newOscLocal); 575 helper->push_back(newOscLocal);
567 if (occup < 0) 576 if (occup < 0)
568 { 577 {
569 G4double ff = (*helper)[0].GetOscillat 578 G4double ff = (*helper)[0].GetOscillatorStrength();
570 ff += std::fabs(occup)*(*Stechiometric 579 ff += std::fabs(occup)*(*StechiometricFactors)[k];
571 (*helper)[0].SetOscillatorStrength(ff) 580 (*helper)[0].SetOscillatorStrength(ff);
572 } 581 }
573 } 582 }
574 } 583 }
575 } 584 }
576 if (fElementData[0][i] > Z) << 585 if (elementData[0][i] > Z)
577 finished = true; 586 finished = true;
578 } 587 }
579 } 588 }
580 589
581 delete StechiometricFactors; 590 delete StechiometricFactors;
582 591
583 //NOW: sort oscillators according to increas 592 //NOW: sort oscillators according to increasing ionisation energy
584 //Notice: it works because helper is a vecto 593 //Notice: it works because helper is a vector of _object_, not a
585 //vector to _pointers_ 594 //vector to _pointers_
586 std::sort(helper->begin(),helper->end()); 595 std::sort(helper->begin(),helper->end());
587 596
588 // Plasma energy and conduction band excitat 597 // Plasma energy and conduction band excitation
589 static const G4double RydbergEnergy = 13.605 598 static const G4double RydbergEnergy = 13.60569*eV;
590 G4double Omega = std::sqrt(4*pi*moleculeDens 599 G4double Omega = std::sqrt(4*pi*moleculeDensity*totalZ*Bohr_radius)*Bohr_radius*2.0*RydbergEnergy;
591 G4double conductionStrength = (*helper)[0].G 600 G4double conductionStrength = (*helper)[0].GetOscillatorStrength();
592 G4double plasmaEnergy = Omega*std::sqrt(cond 601 G4double plasmaEnergy = Omega*std::sqrt(conductionStrength/totalZ);
593 602
594 fPlasmaSquared->insert(std::make_pair(materi << 603 plasmaSquared->insert(std::make_pair(material,Omega*Omega));
595 604
596 G4bool isAConductor = false; 605 G4bool isAConductor = false;
597 G4int nullOsc = 0; 606 G4int nullOsc = 0;
598 607
599 if (fVerbosityLevel > 1) << 608 if (verbosityLevel > 1)
600 { 609 {
601 G4cout << "Estimated oscillator strength << 610 G4cout << "Estimated oscillator strenght and energy of plasmon: " <<
602 conductionStrength << " and " << plasmaEnerg 611 conductionStrength << " and " << plasmaEnergy/eV << " eV" << G4endl;
603 } 612 }
604 613
605 if (conductionStrength < 0.01 || plasmaEnerg 614 if (conductionStrength < 0.01 || plasmaEnergy<1.0*eV) //this is an insulator
606 { 615 {
607 if (fVerbosityLevel >1 ) << 616 if (verbosityLevel >1 )
608 G4cout << material->GetName() << " is an ins 617 G4cout << material->GetName() << " is an insulator " << G4endl;
609 //remove conduction band oscillator 618 //remove conduction band oscillator
610 helper->erase(helper->begin()); 619 helper->erase(helper->begin());
611 } 620 }
612 else //this is a conductor, Outer shells mov 621 else //this is a conductor, Outer shells moved to conduction band
613 { 622 {
614 if (fVerbosityLevel >1 ) << 623 if (verbosityLevel >1 )
615 G4cout << material->GetName() << " is a cond 624 G4cout << material->GetName() << " is a conductor " << G4endl;
616 isAConductor = true; 625 isAConductor = true;
617 //copy the conduction strength.. The num << 626 //copy the conduction strenght.. The number is going to change.
618 G4double conductionStrengthCopy = conduc 627 G4double conductionStrengthCopy = conductionStrength;
619 G4bool quit = false; 628 G4bool quit = false;
620 for (std::size_t i = 1; i<helper->size() << 629 for (size_t i = 1; i<helper->size() && !quit ;i++)
621 { 630 {
622 G4double oscStre = (*helper)[i].GetOscilla 631 G4double oscStre = (*helper)[i].GetOscillatorStrength();
623 //loop is repeated over here 632 //loop is repeated over here
624 if (oscStre < conductionStrengthCopy) 633 if (oscStre < conductionStrengthCopy)
625 { 634 {
626 conductionStrengthCopy = conductionStr 635 conductionStrengthCopy = conductionStrengthCopy-oscStre;
627 (*helper)[i].SetOscillatorStrength(0.) 636 (*helper)[i].SetOscillatorStrength(0.);
628 nullOsc++; 637 nullOsc++;
629 } 638 }
630 else //this is passed only once - no goto 639 else //this is passed only once - no goto -
631 { 640 {
632 quit = true; 641 quit = true;
633 (*helper)[i].SetOscillatorStrength(osc 642 (*helper)[i].SetOscillatorStrength(oscStre-conductionStrengthCopy);
634 if (std::fabs((*helper)[i].GetOscillat 643 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
635 { 644 {
636 conductionStrength += (*helper)[i].GetOs 645 conductionStrength += (*helper)[i].GetOscillatorStrength();
637 (*helper)[i].SetOscillatorStrength(0.); 646 (*helper)[i].SetOscillatorStrength(0.);
638 nullOsc++; 647 nullOsc++;
639 } 648 }
640 } 649 }
641 } 650 }
>> 651
642 //Update conduction band 652 //Update conduction band
643 (*helper)[0].SetOscillatorStrength(condu 653 (*helper)[0].SetOscillatorStrength(conductionStrength);
644 (*helper)[0].SetIonisationEnergy(0.); 654 (*helper)[0].SetIonisationEnergy(0.);
645 (*helper)[0].SetResonanceEnergy(plasmaEn 655 (*helper)[0].SetResonanceEnergy(plasmaEnergy);
646 G4double hartree = 0.75/std::sqrt(3.0*pi 656 G4double hartree = 0.75/std::sqrt(3.0*pi*pi*moleculeDensity*
647 Bohr_radius*Bohr_radius*Bohr_radius* 657 Bohr_radius*Bohr_radius*Bohr_radius*conductionStrength);
648 (*helper)[0].SetHartreeFactor(hartree/fi 658 (*helper)[0].SetHartreeFactor(hartree/fine_structure_const);
649 } 659 }
650 660
651 //Check f-sum rule 661 //Check f-sum rule
652 G4double sum = 0; 662 G4double sum = 0;
653 for (std::size_t i=0;i<helper->size();++i) << 663 for (size_t i=0;i<helper->size();i++)
654 { 664 {
655 sum += (*helper)[i].GetOscillatorStrengt 665 sum += (*helper)[i].GetOscillatorStrength();
656 } 666 }
657 if (std::fabs(sum-totalZ) > (1e-6*totalZ)) 667 if (std::fabs(sum-totalZ) > (1e-6*totalZ))
658 { 668 {
659 G4ExceptionDescription ed; 669 G4ExceptionDescription ed;
660 ed << "Inconsistent oscillator data for 670 ed << "Inconsistent oscillator data for " << material->GetName() << G4endl;
661 ed << sum << " " << totalZ << G4endl; 671 ed << sum << " " << totalZ << G4endl;
662 G4Exception("G4PenelopeOscillatorManager 672 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
663 "em2036",FatalException,ed); 673 "em2036",FatalException,ed);
664 } 674 }
665 if (std::fabs(sum-totalZ) > (1e-12*totalZ)) 675 if (std::fabs(sum-totalZ) > (1e-12*totalZ))
666 { 676 {
667 G4double fact = totalZ/sum; 677 G4double fact = totalZ/sum;
668 for (std::size_t i=0;i<helper->size();++ << 678 for (size_t i=0;i<helper->size();i++)
669 { 679 {
670 G4double ff = (*helper)[i].GetOscillatorSt 680 G4double ff = (*helper)[i].GetOscillatorStrength()*fact;
671 (*helper)[i].SetOscillatorStrength(ff); 681 (*helper)[i].SetOscillatorStrength(ff);
672 } 682 }
673 } 683 }
674 684
675 //Remove null items 685 //Remove null items
676 for (G4int k=0;k<nullOsc;k++) 686 for (G4int k=0;k<nullOsc;k++)
677 { 687 {
678 G4bool exit=false; 688 G4bool exit=false;
679 for (std::size_t i=0;i<helper->size() && << 689 for (size_t i=0;i<helper->size() && !exit;i++)
680 { 690 {
681 if (std::fabs((*helper)[i].GetOscillatorSt 691 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
682 { 692 {
683 helper->erase(helper->begin()+i); 693 helper->erase(helper->begin()+i);
684 exit = true; 694 exit = true;
685 } 695 }
686 } 696 }
687 } 697 }
688 698
689 //Sternheimer's adjustment factor 699 //Sternheimer's adjustment factor
690 G4double adjustmentFactor = 0; 700 G4double adjustmentFactor = 0;
691 if (helper->size() > 1) 701 if (helper->size() > 1)
692 { 702 {
693 G4double TST = totalZ*G4Log(meanExcitati << 703 G4double TST = totalZ*std::log(meanExcitationEnergy/eV);
694 G4double AALow = 0.1; 704 G4double AALow = 0.1;
695 G4double AAHigh = 10.; 705 G4double AAHigh = 10.;
696 do 706 do
697 { 707 {
698 adjustmentFactor = (AALow+AAHigh)*0.5; 708 adjustmentFactor = (AALow+AAHigh)*0.5;
699 G4double sumLocal = 0; 709 G4double sumLocal = 0;
700 for (std::size_t i=0;i<helper->size();++i) << 710 for (size_t i=0;i<helper->size();i++)
701 { 711 {
702 if (i == 0 && isAConductor) 712 if (i == 0 && isAConductor)
703 { 713 {
704 G4double resEne = (*helper)[i].GetResona 714 G4double resEne = (*helper)[i].GetResonanceEnergy();
705 sumLocal += (*helper)[i].GetOscillatorSt << 715 sumLocal += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV);
706 } 716 }
707 else 717 else
708 { 718 {
709 G4double ionEne = (*helper)[i].GetIonisa 719 G4double ionEne = (*helper)[i].GetIonisationEnergy();
710 G4double oscStre = (*helper)[i].GetOscil 720 G4double oscStre = (*helper)[i].GetOscillatorStrength();
711 G4double WI2 = (adjustmentFactor*adjustm 721 G4double WI2 = (adjustmentFactor*adjustmentFactor*ionEne*ionEne) +
712 2./3.*(oscStre/totalZ)*Omega*Omega; 722 2./3.*(oscStre/totalZ)*Omega*Omega;
713 G4double resEne = std::sqrt(WI2); 723 G4double resEne = std::sqrt(WI2);
714 (*helper)[i].SetResonanceEnergy(resEne); 724 (*helper)[i].SetResonanceEnergy(resEne);
715 sumLocal += (*helper)[i].GetOscillatorS << 725 sumLocal += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV);
716 } 726 }
717 } 727 }
718 if (sumLocal < TST) 728 if (sumLocal < TST)
719 AALow = adjustmentFactor; 729 AALow = adjustmentFactor;
720 else 730 else
721 AAHigh = adjustmentFactor; 731 AAHigh = adjustmentFactor;
722 if (fVerbosityLevel > 3) << 732 if (verbosityLevel > 3)
723 G4cout << "Sternheimer's adjustment fact 733 G4cout << "Sternheimer's adjustment factor loops: " << AALow << " " << AAHigh << " " <<
724 adjustmentFactor << " " << TST << " " 734 adjustmentFactor << " " << TST << " " <<
725 sumLocal << G4endl; 735 sumLocal << G4endl;
726 }while((AAHigh-AALow)>(1e-14*adjustmentFacto 736 }while((AAHigh-AALow)>(1e-14*adjustmentFactor));
727 } 737 }
728 else 738 else
729 { 739 {
730 G4double ionEne = (*helper)[0].GetIonisa 740 G4double ionEne = (*helper)[0].GetIonisationEnergy();
731 (*helper)[0].SetIonisationEnergy(std::fa 741 (*helper)[0].SetIonisationEnergy(std::fabs(ionEne));
732 (*helper)[0].SetResonanceEnergy(meanExci 742 (*helper)[0].SetResonanceEnergy(meanExcitationEnergy);
733 } 743 }
734 if (fVerbosityLevel > 1) << 744 if (verbosityLevel > 1)
735 { 745 {
736 G4cout << "Sternheimer's adjustment fact 746 G4cout << "Sternheimer's adjustment factor: " << adjustmentFactor << G4endl;
737 } 747 }
738 748
739 //Check again for data consistency 749 //Check again for data consistency
740 G4double xcheck = (*helper)[0].GetOscillator << 750 G4double xcheck = (*helper)[0].GetOscillatorStrength()*std::log((*helper)[0].GetResonanceEnergy());
741 G4double TST = (*helper)[0].GetOscillatorStr 751 G4double TST = (*helper)[0].GetOscillatorStrength();
742 for (std::size_t i=1;i<helper->size();++i) << 752 for (size_t i=1;i<helper->size();i++)
743 { 753 {
744 xcheck += (*helper)[i].GetOscillatorStre << 754 xcheck += (*helper)[i].GetOscillatorStrength()*std::log((*helper)[i].GetResonanceEnergy());
745 TST += (*helper)[i].GetOscillatorStrengt 755 TST += (*helper)[i].GetOscillatorStrength();
746 } 756 }
747 if (std::fabs(TST-totalZ)>1e-8*totalZ) 757 if (std::fabs(TST-totalZ)>1e-8*totalZ)
748 { 758 {
749 G4ExceptionDescription ed; 759 G4ExceptionDescription ed;
750 ed << "Inconsistent oscillator data " << 760 ed << "Inconsistent oscillator data " << G4endl;
751 ed << TST << " " << totalZ << G4endl; 761 ed << TST << " " << totalZ << G4endl;
752 G4Exception("G4PenelopeOscillatorManager 762 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
753 "em2036",FatalException,ed); 763 "em2036",FatalException,ed);
754 } 764 }
755 xcheck = G4Exp(xcheck/totalZ); 765 xcheck = G4Exp(xcheck/totalZ);
756 if (std::fabs(xcheck-meanExcitationEnergy) > 766 if (std::fabs(xcheck-meanExcitationEnergy) > 1e-8*meanExcitationEnergy)
757 { 767 {
758 G4ExceptionDescription ed; 768 G4ExceptionDescription ed;
759 ed << "Error in Sterheimer factor calcul 769 ed << "Error in Sterheimer factor calculation " << G4endl;
760 ed << xcheck/eV << " " << meanExcitation 770 ed << xcheck/eV << " " << meanExcitationEnergy/eV << G4endl;
761 G4Exception("G4PenelopeOscillatorManager 771 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
762 "em2037",FatalException,ed); 772 "em2037",FatalException,ed);
763 } 773 }
764 774
765 //Selection of the lowest ionisation energy 775 //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 776 //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 777 //inner shells. As a results, the inner/outer shell character of an atomic shell depends on the
768 //composition of the material. 778 //composition of the material.
769 G4double Zmax = 0; 779 G4double Zmax = 0;
770 for (G4int k=0;k<nElements;k++) 780 for (G4int k=0;k<nElements;k++)
771 { 781 {
772 G4double Z = (*elementVector)[k]->GetZ() 782 G4double Z = (*elementVector)[k]->GetZ();
773 if (Z>Zmax) Zmax = Z; 783 if (Z>Zmax) Zmax = Z;
774 } 784 }
775 //Find N1 level of the heaviest element (if 785 //Find N1 level of the heaviest element (if any).
776 G4bool found = false; 786 G4bool found = false;
777 G4double cutEnergy = 50*eV; 787 G4double cutEnergy = 50*eV;
778 for (std::size_t i=0;i<helper->size() && !fo << 788 for (size_t i=0;i<helper->size() && !found;i++)
779 { 789 {
780 G4double Z = (*helper)[i].GetParentZ(); 790 G4double Z = (*helper)[i].GetParentZ();
781 G4int shID = (*helper)[i].GetParentShell 791 G4int shID = (*helper)[i].GetParentShellID(); //look for the N1 level
782 if (shID == 10 && Z == Zmax) 792 if (shID == 10 && Z == Zmax)
783 { 793 {
784 found = true; 794 found = true;
785 if ((*helper)[i].GetIonisationEnergy() > c 795 if ((*helper)[i].GetIonisationEnergy() > cutEnergy)
786 cutEnergy = (*helper)[i].GetIonisationEn 796 cutEnergy = (*helper)[i].GetIonisationEnergy();
787 } 797 }
788 } 798 }
789 //Make that cutEnergy cannot be higher than 799 //Make that cutEnergy cannot be higher than 250 eV, namely the fluorescence level by
790 //Geant4 800 //Geant4
791 G4double lowEnergyLimitForFluorescence = 250 801 G4double lowEnergyLimitForFluorescence = 250*eV;
792 cutEnergy = std::min(cutEnergy,lowEnergyLimi 802 cutEnergy = std::min(cutEnergy,lowEnergyLimitForFluorescence);
793 803
794 if (fVerbosityLevel > 1) << 804 if (verbosityLevel > 1)
795 G4cout << "Cutoff energy: " << cutEnergy 805 G4cout << "Cutoff energy: " << cutEnergy/eV << " eV" << G4endl;
>> 806
796 // 807 //
797 //Copy helper in the oscillatorTable for Ion 808 //Copy helper in the oscillatorTable for Ionisation
798 // 809 //
799 //Oscillator table Ionisation for the materi 810 //Oscillator table Ionisation for the material
800 G4PenelopeOscillatorTable* theTable = new G4 811 G4PenelopeOscillatorTable* theTable = new G4PenelopeOscillatorTable(); //vector of oscillator
801 G4PenelopeOscillatorResEnergyComparator comp 812 G4PenelopeOscillatorResEnergyComparator comparator;
802 std::sort(helper->begin(),helper->end(),comp 813 std::sort(helper->begin(),helper->end(),comparator);
803 814
804 //COPY THE HELPER (vector of object) to theT 815 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
805 for (std::size_t i=0;i<helper->size();++i) << 816 for (size_t i=0;i<helper->size();i++)
806 { 817 {
807 //copy content --> one may need it later << 818 //copy content --> one may need it later (e.g. to fill an other table, with variations)
808 G4PenelopeOscillator* theOsc = new G4Pen 819 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
809 theTable->push_back(theOsc); 820 theTable->push_back(theOsc);
810 } 821 }
811 822
812 //Oscillators of outer shells with resonance 823 //Oscillators of outer shells with resonance energies differing by a factor less than
813 //Rgroup are grouped as a single oscillator 824 //Rgroup are grouped as a single oscillator
814 G4double Rgroup = 1.05; 825 G4double Rgroup = 1.05;
815 std::size_t Nost = theTable->size(); << 826 size_t Nost = theTable->size();
816 827
817 std::size_t firstIndex = (isAConductor) ? 1 << 828 size_t firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
818 G4bool loopAgain = false; 829 G4bool loopAgain = false;
819 G4int nLoops = 0; <<
820 G4int removedLevels = 0; 830 G4int removedLevels = 0;
821 do 831 do
822 { 832 {
823 loopAgain = false; 833 loopAgain = false;
824 nLoops++; <<
825 if (Nost>firstIndex+1) 834 if (Nost>firstIndex+1)
826 { << 835 {
827 removedLevels = 0; 836 removedLevels = 0;
828 for (std::size_t i=firstIndex;i<theTable-> << 837 for (size_t i=firstIndex;i<theTable->size()-1;i++)
829 { 838 {
830 G4bool skipLoop = false; 839 G4bool skipLoop = false;
831 G4int shellFlag = (*theTable)[i]->GetS 840 G4int shellFlag = (*theTable)[i]->GetShellFlag();
832 G4double ionEne = (*theTable)[i]->GetI 841 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
833 G4double resEne = (*theTable)[i]->GetR 842 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
834 G4double resEnePlus1 = (*theTable)[i+1 843 G4double resEnePlus1 = (*theTable)[i+1]->GetResonanceEnergy();
835 G4double oscStre = (*theTable)[i]->Get 844 G4double oscStre = (*theTable)[i]->GetOscillatorStrength();
836 G4double oscStrePlus1 = (*theTable)[i+ 845 G4double oscStrePlus1 = (*theTable)[i+1]->GetOscillatorStrength();
837 //if (shellFlag < 10 && ionEne>cutEner 846 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
838 if (ionEne>cutEnergy) //remove conditi 847 if (ionEne>cutEnergy) //remove condition that shellFlag < 10!
839 skipLoop = true; 848 skipLoop = true;
840 if (resEne<1.0*eV || resEnePlus1<1.0*e 849 if (resEne<1.0*eV || resEnePlus1<1.0*eV)
841 skipLoop = true; 850 skipLoop = true;
842 if (resEnePlus1 > Rgroup*resEne) 851 if (resEnePlus1 > Rgroup*resEne)
843 skipLoop = true; 852 skipLoop = true;
844 if (!skipLoop) 853 if (!skipLoop)
845 { 854 {
846 G4double newRes = G4Exp((oscStre*G4Log(r << 855 G4double newRes = G4Exp((oscStre*std::log(resEne)+
847 oscStrePlus1*G4Log(resEnePlus1 << 856 oscStrePlus1*std::log(resEnePlus1))
848 /(oscStre+oscStrePlus1)); 857 /(oscStre+oscStrePlus1));
849 (*theTable)[i]->SetResonanceEnergy(newRe 858 (*theTable)[i]->SetResonanceEnergy(newRes);
850 G4double newIon = (oscStre*ionEne+ 859 G4double newIon = (oscStre*ionEne+
851 oscStrePlus1*(*theTable)[i+1]->Ge 860 oscStrePlus1*(*theTable)[i+1]->GetIonisationEnergy())/
852 (oscStre+oscStrePlus1); 861 (oscStre+oscStrePlus1);
853 (*theTable)[i]->SetIonisationEnergy(newI 862 (*theTable)[i]->SetIonisationEnergy(newIon);
854 G4double newStre = oscStre+oscStrePlus1; 863 G4double newStre = oscStre+oscStrePlus1;
855 (*theTable)[i]->SetOscillatorStrength(ne 864 (*theTable)[i]->SetOscillatorStrength(newStre);
856 G4double newHartree = (oscStre*(*theTabl 865 G4double newHartree = (oscStre*(*theTable)[i]->GetHartreeFactor()+
857 oscStrePlus1*(*theTable)[i+1]->GetH 866 oscStrePlus1*(*theTable)[i+1]->GetHartreeFactor())/
858 (oscStre+oscStrePlus1); 867 (oscStre+oscStrePlus1);
859 (*theTable)[i]->SetHartreeFactor(newHart 868 (*theTable)[i]->SetHartreeFactor(newHartree);
860 if ((*theTable)[i]->GetParentZ() != (*th 869 if ((*theTable)[i]->GetParentZ() != (*theTable)[i+1]->GetParentZ())
861 (*theTable)[i]->SetParentZ(0.); 870 (*theTable)[i]->SetParentZ(0.);
862 if (shellFlag < 10 || (*theTable)[i+1]-> 871 if (shellFlag < 10 || (*theTable)[i+1]->GetShellFlag() < 10)
863 { 872 {
864 G4int newFlag = std::min(shellFlag,( 873 G4int newFlag = std::min(shellFlag,(*theTable)[i+1]->GetShellFlag());
865 (*theTable)[i]->SetShellFlag(newFlag 874 (*theTable)[i]->SetShellFlag(newFlag);
866 } 875 }
867 else 876 else
868 (*theTable)[i]->SetShellFlag(30); 877 (*theTable)[i]->SetShellFlag(30);
869 //We've lost anyway the track of the ori 878 //We've lost anyway the track of the original level
870 (*theTable)[i]->SetParentShellID((*theTa 879 (*theTable)[i]->SetParentShellID((*theTable)[i]->GetShellFlag());
871 880
872 881
873 if (i<theTable->size()-2) 882 if (i<theTable->size()-2)
874 { 883 {
875 for (std::size_t ii=i+1;ii<theTable- << 884 for (size_t ii=i+1;ii<theTable->size()-1;ii++)
876 (*theTable)[ii] = (*theTable)[ii+1]; 885 (*theTable)[ii] = (*theTable)[ii+1];
877 } 886 }
878 //G4cout << theTable->size() << G4endl; 887 //G4cout << theTable->size() << G4endl;
879 theTable->erase(theTable->begin()+theTab 888 theTable->erase(theTable->begin()+theTable->size()-1); //delete last element
880 removedLevels++; 889 removedLevels++;
881 } 890 }
882 } 891 }
883 } 892 }
884 if (removedLevels) 893 if (removedLevels)
885 { 894 {
886 Nost -= removedLevels; 895 Nost -= removedLevels;
887 loopAgain = true; 896 loopAgain = true;
888 } 897 }
889 if (Rgroup < 1.414213 || Nost > 64) 898 if (Rgroup < 1.414213 || Nost > 64)
890 { 899 {
891 Rgroup = Rgroup*Rgroup; 900 Rgroup = Rgroup*Rgroup;
892 loopAgain = true; 901 loopAgain = true;
893 } 902 }
894 //Add protection against infinite loops <<
895 if (nLoops > 100 && !removedLevels) <<
896 loopAgain = false; <<
897 }while(loopAgain); 903 }while(loopAgain);
898 904
899 if (fVerbosityLevel > 1) << 905 if (verbosityLevel > 1)
900 { 906 {
901 G4cout << "Final grouping factor for Ion 907 G4cout << "Final grouping factor for Ionisation: " << Rgroup << G4endl;
902 } 908 }
903 909
904 //Final Electron/Positron model parameters 910 //Final Electron/Positron model parameters
905 for (std::size_t i=0;i<theTable->size();++i) << 911 for (size_t i=0;i<theTable->size();i++)
906 { 912 {
907 //Set cutoff recoil energy for the reson 913 //Set cutoff recoil energy for the resonant mode
908 G4double ionEne = (*theTable)[i]->GetIon 914 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
909 if (ionEne < 1e-3*eV) 915 if (ionEne < 1e-3*eV)
910 { 916 {
911 G4double resEne = (*theTable)[i]->GetReson 917 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
912 (*theTable)[i]->SetIonisationEnergy(0.*eV) 918 (*theTable)[i]->SetIonisationEnergy(0.*eV);
913 (*theTable)[i]->SetCutoffRecoilResonantEne 919 (*theTable)[i]->SetCutoffRecoilResonantEnergy(resEne);
914 } 920 }
915 else 921 else
916 (*theTable)[i]->SetCutoffRecoilResonantEnerg 922 (*theTable)[i]->SetCutoffRecoilResonantEnergy(ionEne);
917 } 923 }
918 924
919 //Last step 925 //Last step
920 fOscillatorStoreIonisation->insert(std::make << 926 oscillatorStoreIonisation->insert(std::make_pair(material,theTable));
>> 927
921 928
922 /****************************************** << 929 /*
923 SAME FOR COMPTON 930 SAME FOR COMPTON
924 ******************************************/ << 931 */
925 // 932 //
926 //Copy helper in the oscillatorTable for Com 933 //Copy helper in the oscillatorTable for Compton
927 // 934 //
928 //Oscillator table Ionisation for the materi 935 //Oscillator table Ionisation for the material
929 G4PenelopeOscillatorTable* theTableC = new G 936 G4PenelopeOscillatorTable* theTableC = new G4PenelopeOscillatorTable(); //vector of oscillator
930 //order by ionisation energy 937 //order by ionisation energy
931 std::sort(helper->begin(),helper->end()); 938 std::sort(helper->begin(),helper->end());
932 //COPY THE HELPER (vector of object) to theT 939 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
933 for (std::size_t i=0;i<helper->size();++i) << 940 for (size_t i=0;i<helper->size();i++)
934 { 941 {
935 //copy content --> one may need it later << 942 //copy content --> one may need it later (e.g. to fill an other table, with variations)
936 G4PenelopeOscillator* theOsc = new G4Pen 943 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
937 theTableC->push_back(theOsc); 944 theTableC->push_back(theOsc);
938 } 945 }
939 //Oscillators of outer shells with resonance 946 //Oscillators of outer shells with resonance energies differing by a factor less than
940 //Rgroup are grouped as a single oscillator 947 //Rgroup are grouped as a single oscillator
941 Rgroup = 1.5; 948 Rgroup = 1.5;
942 Nost = theTableC->size(); 949 Nost = theTableC->size();
943 950
944 firstIndex = (isAConductor) ? 1 : 0; //for c 951 firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
945 loopAgain = false; 952 loopAgain = false;
946 removedLevels = 0; 953 removedLevels = 0;
947 do 954 do
948 { 955 {
949 nLoops++; <<
950 loopAgain = false; 956 loopAgain = false;
951 if (Nost>firstIndex+1) 957 if (Nost>firstIndex+1)
952 { 958 {
953 removedLevels = 0; 959 removedLevels = 0;
954 for (std::size_t i=firstIndex;i<theTableC- << 960 for (size_t i=firstIndex;i<theTableC->size()-1;i++)
955 { 961 {
956 G4bool skipLoop = false; 962 G4bool skipLoop = false;
>> 963 //G4int shellFlag = (*theTableC)[i]->GetShellFlag();
957 G4double ionEne = (*theTableC)[i]->Get 964 G4double ionEne = (*theTableC)[i]->GetIonisationEnergy();
958 G4double ionEnePlus1 = (*theTableC)[i+ 965 G4double ionEnePlus1 = (*theTableC)[i+1]->GetIonisationEnergy();
959 G4double oscStre = (*theTableC)[i]->Ge 966 G4double oscStre = (*theTableC)[i]->GetOscillatorStrength();
960 G4double oscStrePlus1 = (*theTableC)[i 967 G4double oscStrePlus1 = (*theTableC)[i+1]->GetOscillatorStrength();
961 //if (shellFlag < 10 && ionEne>cutEner 968 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
962 if (ionEne>cutEnergy) 969 if (ionEne>cutEnergy)
963 skipLoop = true; 970 skipLoop = true;
964 if (ionEne<1.0*eV || ionEnePlus1<1.0*e 971 if (ionEne<1.0*eV || ionEnePlus1<1.0*eV)
965 skipLoop = true; 972 skipLoop = true;
966 if (ionEnePlus1 > Rgroup*ionEne) 973 if (ionEnePlus1 > Rgroup*ionEne)
967 skipLoop = true; 974 skipLoop = true;
968 975
969 if (!skipLoop) 976 if (!skipLoop)
970 { 977 {
971 G4double newIon = (oscStre*ionEne+ 978 G4double newIon = (oscStre*ionEne+
972 oscStrePlus1*ionEnePlus1)/ 979 oscStrePlus1*ionEnePlus1)/
973 (oscStre+oscStrePlus1); 980 (oscStre+oscStrePlus1);
974 (*theTableC)[i]->SetIonisationEnergy(new 981 (*theTableC)[i]->SetIonisationEnergy(newIon);
975 G4double newStre = oscStre+oscStrePlus1; 982 G4double newStre = oscStre+oscStrePlus1;
976 (*theTableC)[i]->SetOscillatorStrength(n 983 (*theTableC)[i]->SetOscillatorStrength(newStre);
977 G4double newHartree = (oscStre*(*theTabl 984 G4double newHartree = (oscStre*(*theTableC)[i]->GetHartreeFactor()+
978 oscStrePlus1*(*theTableC)[i+1]->Get 985 oscStrePlus1*(*theTableC)[i+1]->GetHartreeFactor())/
979 (oscStre+oscStrePlus1); 986 (oscStre+oscStrePlus1);
980 (*theTableC)[i]->SetHartreeFactor(newHar 987 (*theTableC)[i]->SetHartreeFactor(newHartree);
981 if ((*theTableC)[i]->GetParentZ() != (*t 988 if ((*theTableC)[i]->GetParentZ() != (*theTableC)[i+1]->GetParentZ())
982 (*theTableC)[i]->SetParentZ(0.); 989 (*theTableC)[i]->SetParentZ(0.);
983 (*theTableC)[i]->SetShellFlag(30); 990 (*theTableC)[i]->SetShellFlag(30);
984 (*theTableC)[i]->SetParentShellID((*theT 991 (*theTableC)[i]->SetParentShellID((*theTableC)[i]->GetShellFlag());
985 992
986 if (i<theTableC->size()-2) 993 if (i<theTableC->size()-2)
987 { 994 {
988 for (std::size_t ii=i+1;ii<theTableC << 995 for (size_t ii=i+1;ii<theTableC->size()-1;ii++)
989 (*theTableC)[ii] = (*theTableC)[ii+1]; 996 (*theTableC)[ii] = (*theTableC)[ii+1];
990 } 997 }
991 theTableC->erase(theTableC->begin()+theT 998 theTableC->erase(theTableC->begin()+theTableC->size()-1); //delete last element
992 removedLevels++; 999 removedLevels++;
993 } 1000 }
994 } 1001 }
995 } 1002 }
996 if (removedLevels) 1003 if (removedLevels)
997 { 1004 {
998 Nost -= removedLevels; 1005 Nost -= removedLevels;
999 loopAgain = true; 1006 loopAgain = true;
1000 } 1007 }
1001 if (Rgroup < 2.0 || Nost > 64) 1008 if (Rgroup < 2.0 || Nost > 64)
1002 { 1009 {
1003 Rgroup = Rgroup*Rgroup; 1010 Rgroup = Rgroup*Rgroup;
1004 loopAgain = true; 1011 loopAgain = true;
1005 } 1012 }
1006 //Add protection against infinite loops <<
1007 if (nLoops > 100 && !removedLevels) <<
1008 loopAgain = false; <<
1009 }while(loopAgain); 1013 }while(loopAgain);
1010 1014
1011 1015
1012 if (fVerbosityLevel > 1) << 1016 if (verbosityLevel > 1)
1013 { 1017 {
1014 G4cout << "Final grouping factor for Co 1018 G4cout << "Final grouping factor for Compton: " << Rgroup << G4endl;
1015 } 1019 }
1016 1020
1017 //Last step << 1021 //Last step
1018 fOscillatorStoreCompton->insert(std::make_ << 1022 oscillatorStoreCompton->insert(std::make_pair(material,theTableC));
1019 << 1023
1020 //CLEAN UP theHelper and its content << 1024 /* //TESTING PURPOSES
1021 delete helper; << 1025 if (verbosityLevel > 1)
1022 if (fVerbosityLevel > 1) << 1026 {
1023 Dump(material); << 1027 G4cout << "The table contains " << helper->size() << " oscillators " << G4endl;
1024 << 1028 for (size_t k=0;k<helper->size();k++)
>> 1029 {
>> 1030 G4cout << "Oscillator # " << k << G4endl;
>> 1031 G4cout << "Z = " << (*helper)[k].GetParentZ() << G4endl;
>> 1032 G4cout << "Shell Flag = " << (*helper)[k].GetShellFlag() << G4endl;
>> 1033 G4cout << "Compton index = " << (*helper)[k].GetHartreeFactor() << G4endl;
>> 1034 G4cout << "Ionisation energy = " << (*helper)[k].GetIonisationEnergy()/eV << " eV" << G4endl;
>> 1035 G4cout << "Occupation number = " << (*helper)[k].GetOscillatorStrength() << G4endl;
>> 1036 G4cout << "Resonance energy = " << (*helper)[k].GetResonanceEnergy()/eV << " eV" << G4endl;
>> 1037 }
>> 1038
>> 1039 for (size_t k=0;k<helper->size();k++)
>> 1040 {
>> 1041 G4cout << k << " " << (*helper)[k].GetOscillatorStrength() << " " <<
>> 1042 (*helper)[k].GetIonisationEnergy()/eV << " " << (*helper)[k].GetResonanceEnergy()/eV << " " <<
>> 1043 (*helper)[k].GetParentZ() << " " << (*helper)[k].GetShellFlag() << " " <<
>> 1044 (*helper)[k].GetHartreeFactor() << G4endl;
>> 1045 }
>> 1046 }
>> 1047 */
>> 1048
>> 1049
>> 1050 //CLEAN UP theHelper and its content
>> 1051 delete helper;
>> 1052 if (verbosityLevel > 1)
>> 1053 Dump(material);
>> 1054
1025 return; 1055 return;
1026 } 1056 }
1027 1057
1028 //....oooOO0OOooo........oooOO0OOooo........o 1058 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1029 1059
1030 void G4PenelopeOscillatorManager::ReadElement 1060 void G4PenelopeOscillatorManager::ReadElementData()
1031 { 1061 {
1032 if (fVerbosityLevel > 0) << 1062 if (verbosityLevel > 0)
1033 { 1063 {
1034 G4cout << "G4PenelopeOscillatorManager: 1064 G4cout << "G4PenelopeOscillatorManager::ReadElementData()" << G4endl;
1035 G4cout << "Going to read Element Data" 1065 G4cout << "Going to read Element Data" << G4endl;
1036 } 1066 }
1037 const char* path = G4FindDataDir("G4LEDAT << 1067 char* path = getenv("G4LEDATA");
1038 if(!path) << 1068 if (!path)
1039 { 1069 {
1040 G4String excep = "G4PenelopeOscillatorM 1070 G4String excep = "G4PenelopeOscillatorManager - G4LEDATA environment variable not set!";
1041 G4Exception("G4PenelopeOscillatorManage 1071 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1042 "em0006",FatalException,excep); 1072 "em0006",FatalException,excep);
1043 return; 1073 return;
1044 } 1074 }
1045 G4String pathString(path); 1075 G4String pathString(path);
1046 G4String pathFile = pathString + "/penelope 1076 G4String pathFile = pathString + "/penelope/pdatconf.p08";
1047 std::ifstream file(pathFile); 1077 std::ifstream file(pathFile);
1048 1078
1049 if (!file.is_open()) 1079 if (!file.is_open())
1050 { 1080 {
1051 G4String excep = "G4PenelopeOscillatorM 1081 G4String excep = "G4PenelopeOscillatorManager - data file " + pathFile + " not found!";
1052 G4Exception("G4PenelopeOscillatorManage 1082 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1053 "em0003",FatalException,excep); 1083 "em0003",FatalException,excep);
1054 } 1084 }
1055 1085
1056 G4AtomicTransitionManager* theTransitionMan 1086 G4AtomicTransitionManager* theTransitionManager =
1057 G4AtomicTransitionManager::Instance(); 1087 G4AtomicTransitionManager::Instance();
1058 theTransitionManager->Initialise(); 1088 theTransitionManager->Initialise();
1059 1089
>> 1090
1060 //Read header (22 lines) 1091 //Read header (22 lines)
1061 G4String theHeader; 1092 G4String theHeader;
1062 for (G4int iline=0;iline<22;iline++) 1093 for (G4int iline=0;iline<22;iline++)
1063 getline(file,theHeader); 1094 getline(file,theHeader);
1064 //Done 1095 //Done
1065 G4int Z=0; 1096 G4int Z=0;
1066 G4int shellCode = 0; 1097 G4int shellCode = 0;
1067 G4String shellId = "NULL"; 1098 G4String shellId = "NULL";
1068 G4int occupationNumber = 0; 1099 G4int occupationNumber = 0;
1069 G4double ionisationEnergy = 0.0*eV; 1100 G4double ionisationEnergy = 0.0*eV;
1070 G4double hartreeProfile = 0.; 1101 G4double hartreeProfile = 0.;
1071 G4int shellCounter = 0; 1102 G4int shellCounter = 0;
1072 G4int oldZ = -1; 1103 G4int oldZ = -1;
1073 G4int numberOfShells = 0; 1104 G4int numberOfShells = 0;
1074 //Start reading data 1105 //Start reading data
1075 for (G4int i=0;!file.eof();i++) 1106 for (G4int i=0;!file.eof();i++)
1076 { 1107 {
1077 file >> Z >> shellCode >> shellId >> oc 1108 file >> Z >> shellCode >> shellId >> occupationNumber >> ionisationEnergy >> hartreeProfile;
1078 if (Z>0 && i<2000) 1109 if (Z>0 && i<2000)
1079 { 1110 {
1080 fElementData[0][i] = Z; << 1111 elementData[0][i] = Z;
1081 fElementData[1][i] = shellCode; << 1112 elementData[1][i] = shellCode;
1082 fElementData[2][i] = occupationNumber; << 1113 elementData[2][i] = occupationNumber;
1083 //reset things 1114 //reset things
1084 if (Z != oldZ) 1115 if (Z != oldZ)
1085 { 1116 {
1086 shellCounter = 0; 1117 shellCounter = 0;
1087 oldZ = Z; 1118 oldZ = Z;
1088 numberOfShells = theTransitionManager 1119 numberOfShells = theTransitionManager->NumberOfShells(Z);
1089 } 1120 }
1090 G4double bindingEnergy = -1*eV; 1121 G4double bindingEnergy = -1*eV;
1091 if (shellCounter<numberOfShells) 1122 if (shellCounter<numberOfShells)
1092 { 1123 {
1093 G4AtomicShell* shell = theTransitionM 1124 G4AtomicShell* shell = theTransitionManager->Shell(Z,shellCounter);
1094 bindingEnergy = shell->BindingEnergy( 1125 bindingEnergy = shell->BindingEnergy();
1095 } 1126 }
1096 //Valid level found in the G4AtomicTransi 1127 //Valid level found in the G4AtomicTransition database: keep it, otherwise use
1097 //the ionisation energy found in the Pene 1128 //the ionisation energy found in the Penelope database
1098 fElementData[3][i] = (bindingEnergy>100*e << 1129 elementData[3][i] = (bindingEnergy>100*eV) ? bindingEnergy : ionisationEnergy*eV;
1099 fElementData[4][i] = hartreeProfile; << 1130 //elementData[3][i] = ionisationEnergy*eV;
>> 1131 elementData[4][i] = hartreeProfile;
1100 shellCounter++; 1132 shellCounter++;
1101 } 1133 }
1102 } 1134 }
1103 file.close(); 1135 file.close();
1104 1136
1105 if (fVerbosityLevel > 1) << 1137 if (verbosityLevel > 1)
1106 { 1138 {
1107 G4cout << "G4PenelopeOscillatorManager: 1139 G4cout << "G4PenelopeOscillatorManager::ReadElementData(): Data file read" << G4endl;
1108 } 1140 }
1109 fReadElementData = true; 1141 fReadElementData = true;
1110 return; 1142 return;
>> 1143
1111 } 1144 }
1112 1145
1113 //....oooOO0OOooo........oooOO0OOooo........o 1146 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1114 G4double G4PenelopeOscillatorManager::GetMean 1147 G4double G4PenelopeOscillatorManager::GetMeanExcitationEnergy(const G4Material* mat)
1115 { 1148 {
1116 // (1) First time, create fOscillatorStores << 1149 // (1) First time, create oscillatorStores and read data
1117 CheckForTablesCreated(); 1150 CheckForTablesCreated();
1118 1151
1119 // (2) Check if the material has been alrea 1152 // (2) Check if the material has been already included
1120 if (fExcitationEnergy->count(mat)) << 1153 if (excitationEnergy->count(mat))
1121 return fExcitationEnergy->find(mat)->seco << 1154 return excitationEnergy->find(mat)->second;
1122 1155
1123 // (3) If we are here, it means that we hav 1156 // (3) If we are here, it means that we have to create the table for the material
1124 BuildOscillatorTable(mat); 1157 BuildOscillatorTable(mat);
1125 1158
1126 // (4) now, the oscillator store should be 1159 // (4) now, the oscillator store should be ok
1127 if (fExcitationEnergy->count(mat)) << 1160 if (excitationEnergy->count(mat))
1128 return fExcitationEnergy->find(mat)->seco << 1161 return excitationEnergy->find(mat)->second;
1129 else 1162 else
1130 { 1163 {
1131 G4cout << "G4PenelopeOscillatorManager: 1164 G4cout << "G4PenelopeOscillatorManager::GetMolecularExcitationEnergy() " << G4endl;
1132 G4cout << "Impossible to retrieve the e 1165 G4cout << "Impossible to retrieve the excitation energy for " << mat->GetName() << G4endl;
1133 return 0; 1166 return 0;
1134 } 1167 }
1135 } 1168 }
1136 1169
1137 //....oooOO0OOooo........oooOO0OOooo........o 1170 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1138 G4double G4PenelopeOscillatorManager::GetPlas 1171 G4double G4PenelopeOscillatorManager::GetPlasmaEnergySquared(const G4Material* mat)
1139 { 1172 {
1140 // (1) First time, create fOscillatorStores << 1173 // (1) First time, create oscillatorStores and read data
1141 CheckForTablesCreated(); 1174 CheckForTablesCreated();
1142 1175
1143 // (2) Check if the material has been alrea 1176 // (2) Check if the material has been already included
1144 if (fPlasmaSquared->count(mat)) << 1177 if (plasmaSquared->count(mat))
1145 return fPlasmaSquared->find(mat)->second; << 1178 return plasmaSquared->find(mat)->second;
1146 1179
1147 // (3) If we are here, it means that we hav 1180 // (3) If we are here, it means that we have to create the table for the material
1148 BuildOscillatorTable(mat); 1181 BuildOscillatorTable(mat);
1149 1182
1150 // (4) now, the oscillator store should be 1183 // (4) now, the oscillator store should be ok
1151 if (fPlasmaSquared->count(mat)) << 1184 if (plasmaSquared->count(mat))
1152 return fPlasmaSquared->find(mat)->second; << 1185 return plasmaSquared->find(mat)->second;
1153 else 1186 else
1154 { 1187 {
1155 G4cout << "G4PenelopeOscillatorManager: 1188 G4cout << "G4PenelopeOscillatorManager::GetPlasmaEnergySquared() " << G4endl;
1156 G4cout << "Impossible to retrieve the p 1189 G4cout << "Impossible to retrieve the plasma energy for " << mat->GetName() << G4endl;
1157 return 0; 1190 return 0;
1158 } 1191 }
1159 } 1192 }
1160 1193
1161 //....oooOO0OOooo........oooOO0OOooo........o 1194 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1162 1195
1163 G4double G4PenelopeOscillatorManager::GetAtom 1196 G4double G4PenelopeOscillatorManager::GetAtomsPerMolecule(const G4Material* mat)
1164 { 1197 {
1165 // (1) First time, create fOscillatorStores << 1198 // (1) First time, create oscillatorStores and read data
1166 CheckForTablesCreated(); 1199 CheckForTablesCreated();
1167 1200
1168 // (2) Check if the material has been alrea 1201 // (2) Check if the material has been already included
1169 if (fAtomsPerMolecule->count(mat)) << 1202 if (atomsPerMolecule->count(mat))
1170 return fAtomsPerMolecule->find(mat)->seco << 1203 return atomsPerMolecule->find(mat)->second;
1171 1204
1172 // (3) If we are here, it means that we hav 1205 // (3) If we are here, it means that we have to create the table for the material
1173 BuildOscillatorTable(mat); 1206 BuildOscillatorTable(mat);
1174 1207
1175 // (4) now, the oscillator store should be 1208 // (4) now, the oscillator store should be ok
1176 if (fAtomsPerMolecule->count(mat)) << 1209 if (atomsPerMolecule->count(mat))
1177 return fAtomsPerMolecule->find(mat)->seco << 1210 return atomsPerMolecule->find(mat)->second;
1178 else 1211 else
1179 { 1212 {
1180 G4cout << "G4PenelopeOscillatorManager: 1213 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1181 G4cout << "Impossible to retrieve the n 1214 G4cout << "Impossible to retrieve the number of atoms per molecule for "
1182 << mat->GetName() << G4endl; 1215 << mat->GetName() << G4endl;
1183 return 0; 1216 return 0;
1184 } 1217 }
1185 } 1218 }
1186 1219
1187 //....oooOO0OOooo........oooOO0OOooo........o 1220 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1188 1221
1189 G4double G4PenelopeOscillatorManager::GetNumb 1222 G4double G4PenelopeOscillatorManager::GetNumberOfZAtomsPerMolecule(const G4Material* mat,G4int Z)
1190 { 1223 {
1191 // (1) First time, create fOscillatorStores << 1224 // (1) First time, create oscillatorStores and read data
1192 CheckForTablesCreated(); 1225 CheckForTablesCreated();
1193 1226
1194 // (2) Check if the material/Z couple has b 1227 // (2) Check if the material/Z couple has been already included
1195 std::pair<const G4Material*,G4int> theKey = 1228 std::pair<const G4Material*,G4int> theKey = std::make_pair(mat,Z);
1196 if (fAtomTablePerMolecule->count(theKey)) << 1229 if (atomTablePerMolecule->count(theKey))
1197 return fAtomTablePerMolecule->find(theKey << 1230 return atomTablePerMolecule->find(theKey)->second;
1198 1231
1199 // (3) If we are here, it means that we hav 1232 // (3) If we are here, it means that we have to create the table for the material
1200 BuildOscillatorTable(mat); 1233 BuildOscillatorTable(mat);
1201 1234
1202 // (4) now, the oscillator store should be 1235 // (4) now, the oscillator store should be ok
1203 if (fAtomTablePerMolecule->count(theKey)) << 1236 if (atomTablePerMolecule->count(theKey))
1204 return fAtomTablePerMolecule->find(theKey << 1237 return atomTablePerMolecule->find(theKey)->second;
1205 else 1238 else
1206 { 1239 {
1207 G4cout << "G4PenelopeOscillatorManager: 1240 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1208 G4cout << "Impossible to retrieve the n 1241 G4cout << "Impossible to retrieve the number of atoms per molecule for Z = "
1209 << Z << " in material " << mat->GetNam 1242 << Z << " in material " << mat->GetName() << G4endl;
1210 return 0; 1243 return 0;
1211 } 1244 }
1212 } 1245 }
1213 1246