Geant4 9.6.0
Toolkit for the simulation of the passage of particles through matter
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G4PenelopeOscillatorManager.cc
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1//
2// ********************************************************************
3// * License and Disclaimer *
4// * *
5// * The Geant4 software is copyright of the Copyright Holders of *
6// * the Geant4 Collaboration. It is provided under the terms and *
7// * conditions of the Geant4 Software License, included in the file *
8// * LICENSE and available at http://cern.ch/geant4/license . These *
9// * include a list of copyright holders. *
10// * *
11// * Neither the authors of this software system, nor their employing *
12// * institutes,nor the agencies providing financial support for this *
13// * work make any representation or warranty, express or implied, *
14// * regarding this software system or assume any liability for its *
15// * use. Please see the license in the file LICENSE and URL above *
16// * for the full disclaimer and the limitation of liability. *
17// * *
18// * This code implementation is the result of the scientific and *
19// * technical work of the GEANT4 collaboration. *
20// * By using, copying, modifying or distributing the software (or *
21// * any work based on the software) you agree to acknowledge its *
22// * use in resulting scientific publications, and indicate your *
23// * acceptance of all terms of the Geant4 Software license. *
24// ********************************************************************
25//
26// Authors: Luciano Pandola (luciano.pandola at lngs.infn.it)
27//
28// History:
29// -----------
30//
31// 03 Dec 2009 First working version, Luciano Pandola
32// 16 Feb 2010 Added methods to store also total Z and A for the
33// molecule, Luciano Pandola
34// 19 Feb 2010 Scale the Hartree factors in the Compton Oscillator
35// table by (1/fine_structure_const), since the models use
36// always the ratio (hartreeFactor/fine_structure_const)
37// 16 Mar 2010 Added methods to calculate and store mean exc energy
38// and plasma energy (used for Ionisation). L Pandola
39// 18 Mar 2010 Added method to retrieve number of atoms per
40// molecule. L. Pandola
41// 06 Sep 2011 Override the local Penelope database and use the main
42// G4AtomicDeexcitation database to retrieve the shell
43// binding energies. L. Pandola
44// 15 Mar 2012 Added method to retrieve number of atom of given Z per
45// molecule. Restore the original Penelope database for levels
46// below 100 eV. L. Pandola
47//
48// -------------------------------------------------------------------
49
50#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"
58
59//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
60
61G4PenelopeOscillatorManager::G4PenelopeOscillatorManager() :
62 oscillatorStoreIonisation(0),oscillatorStoreCompton(0),atomicNumber(0),
63 atomicMass(0),excitationEnergy(0),plasmaSquared(0),atomsPerMolecule(0),
64 atomTablePerMolecule(0)
65{
66 fReadElementData = false;
67 for (G4int i=0;i<5;i++)
68 {
69 for (G4int j=0;j<2000;j++)
70 elementData[i][j] = 0.;
71 }
72 verbosityLevel = 0;
73}
74
75//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
76
77G4PenelopeOscillatorManager::~G4PenelopeOscillatorManager()
78{
79 Clear();
80 delete instance;
81}
82
83//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
84
85G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::instance = 0;
86
87//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
88
89G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::GetOscillatorManager()
90{
91 if (!instance)
92 instance = new G4PenelopeOscillatorManager();
93 return instance;
94}
95
96//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
97
98void G4PenelopeOscillatorManager::Clear()
99{
100 if (verbosityLevel > 1)
101 G4cout << " G4PenelopeOscillatorManager::Clear() - Clean Oscillator Tables" << G4endl;
102
103 //Clean up OscillatorStoreIonisation
104 std::map<const G4Material*,G4PenelopeOscillatorTable*>::iterator i;
105 for (i=oscillatorStoreIonisation->begin();i != oscillatorStoreIonisation->end();i++)
106 {
107 G4PenelopeOscillatorTable* table = i->second;
108 if (table)
109 {
110 for (size_t k=0;k<table->size();k++) //clean individual oscillators
111 {
112 if ((*table)[k])
113 delete ((*table)[k]);
114 }
115 delete table;
116 }
117 }
118 delete oscillatorStoreIonisation;
119
120 //Clean up OscillatorStoreCompton
121 for (i=oscillatorStoreCompton->begin();i != oscillatorStoreCompton->end();i++)
122 {
123 G4PenelopeOscillatorTable* table = i->second;
124 if (table)
125 {
126 for (size_t k=0;k<table->size();k++) //clean individual oscillators
127 {
128 if ((*table)[k])
129 delete ((*table)[k]);
130 }
131 delete table;
132 }
133 }
134 delete oscillatorStoreCompton;
135
136 if (atomicMass) delete atomicMass;
137 if (atomicNumber) delete atomicNumber;
138 if (excitationEnergy) delete excitationEnergy;
139 if (plasmaSquared) delete plasmaSquared;
140 if (atomsPerMolecule) delete atomsPerMolecule;
141 if (atomTablePerMolecule) delete atomTablePerMolecule;
142}
143
144//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
145
146void G4PenelopeOscillatorManager::Dump(const G4Material* material)
147{
148 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
149 if (!theTable)
150 {
151 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
152 G4cout << "Problem in retrieving the Ionisation Oscillator Table for " << material->GetName() << G4endl;
153 return;
154 }
155 G4cout << "*********************************************************************" << G4endl;
156 G4cout << " Penelope Oscillator Table Ionisation for " << material->GetName() << G4endl;
157 G4cout << "*********************************************************************" << G4endl;
158 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
159 G4cout << "*********************************************************************" << G4endl;
160 if (theTable->size() < 10)
161 for (size_t k=0;k<theTable->size();k++)
162 {
163 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
164 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
165 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
166 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
167 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
168 G4cout << "Resonance energy = " << (*theTable)[k]->GetResonanceEnergy()/eV << " eV" << G4endl;
169 G4cout << "Cufoff resonance energy = " <<
170 (*theTable)[k]->GetCutoffRecoilResonantEnergy()/eV << " eV" << G4endl;
171 G4cout << "*********************************************************************" << G4endl;
172 }
173 for (size_t k=0;k<theTable->size();k++)
174 {
175 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
176 (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetResonanceEnergy()/eV << " " <<
177 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
178 (*theTable)[k]->GetParentShellID() << G4endl;
179 }
180 G4cout << "*********************************************************************" << G4endl;
181
182
183 //Compton table
184 theTable = GetOscillatorTableCompton(material);
185 if (!theTable)
186 {
187 G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl;
188 G4cout << "Problem in retrieving the Compton Oscillator Table for " << material->GetName() << G4endl;
189 return;
190 }
191 G4cout << "*********************************************************************" << G4endl;
192 G4cout << " Penelope Oscillator Table Compton for " << material->GetName() << G4endl;
193 G4cout << "*********************************************************************" << G4endl;
194 G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl;
195 G4cout << "*********************************************************************" << G4endl;
196 if (theTable->size() < 10)
197 for (size_t k=0;k<theTable->size();k++)
198 {
199 G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() <<
200 " Shell Flag = " << (*theTable)[k]->GetShellFlag() <<
201 " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl;
202 G4cout << "Compton index = " << (*theTable)[k]->GetHartreeFactor() << G4endl;
203 G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl;
204 G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl;
205 G4cout << "*********************************************************************" << G4endl;
206 }
207 for (size_t k=0;k<theTable->size();k++)
208 {
209 G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " <<
210 (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetHartreeFactor() << " " <<
211 (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " <<
212 (*theTable)[k]->GetParentShellID() << G4endl;
213 }
214 G4cout << "*********************************************************************" << G4endl;
215
216 return;
217}
218
219//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
220
221void G4PenelopeOscillatorManager::CheckForTablesCreated()
222{
223 //Tables should be created at the same time, since they are both filled
224 //simultaneously
225 if (!oscillatorStoreIonisation)
226 {
227 oscillatorStoreIonisation = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
228 if (!fReadElementData)
229 ReadElementData();
230 if (!oscillatorStoreIonisation)
231 //It should be ok now
232 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
233 "em2034",FatalException,
234 "Problem in allocating the Oscillator Store for Ionisation");
235 }
236
237 if (!oscillatorStoreCompton)
238 {
239 oscillatorStoreCompton = new std::map<const G4Material*,G4PenelopeOscillatorTable*>;
240 if (!fReadElementData)
241 ReadElementData();
242 if (!oscillatorStoreCompton)
243 //It should be ok now
244 G4Exception("G4PenelopeOscillatorManager::GetOscillatorTableIonisation()",
245 "em2034",FatalException,
246 "Problem in allocating the Oscillator Store for Compton");
247 }
248
249 if (!atomicNumber)
250 atomicNumber = new std::map<const G4Material*,G4double>;
251 if (!atomicMass)
252 atomicMass = new std::map<const G4Material*,G4double>;
253 if (!excitationEnergy)
254 excitationEnergy = new std::map<const G4Material*,G4double>;
255 if (!plasmaSquared)
256 plasmaSquared = new std::map<const G4Material*,G4double>;
257 if (!atomsPerMolecule)
258 atomsPerMolecule = new std::map<const G4Material*,G4double>;
259 if (!atomTablePerMolecule)
260 atomTablePerMolecule = new std::map< std::pair<const G4Material*,G4int>, G4double>;
261}
262
263
264//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
265
266G4double G4PenelopeOscillatorManager::GetTotalZ(const G4Material* mat)
267{
268 // (1) First time, create oscillatorStores and read data
269 CheckForTablesCreated();
270
271 // (2) Check if the material has been already included
272 if (atomicNumber->count(mat))
273 return atomicNumber->find(mat)->second;
274
275 // (3) If we are here, it means that we have to create the table for the material
276 BuildOscillatorTable(mat);
277
278 // (4) now, the oscillator store should be ok
279 if (atomicNumber->count(mat))
280 return atomicNumber->find(mat)->second;
281 else
282 {
283 G4cout << "G4PenelopeOscillatorManager::GetTotalZ() " << G4endl;
284 G4cout << "Impossible to retrieve the total Z for " << mat->GetName() << G4endl;
285 return 0;
286 }
287}
288
289//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
290
291G4double G4PenelopeOscillatorManager::GetTotalA(const G4Material* mat)
292{
293 // (1) First time, create oscillatorStores and read data
294 CheckForTablesCreated();
295
296 // (2) Check if the material has been already included
297 if (atomicMass->count(mat))
298 return atomicMass->find(mat)->second;
299
300 // (3) If we are here, it means that we have to create the table for the material
301 BuildOscillatorTable(mat);
302
303 // (4) now, the oscillator store should be ok
304 if (atomicMass->count(mat))
305 return atomicMass->find(mat)->second;
306 else
307 {
308 G4cout << "G4PenelopeOscillatorManager::GetTotalA() " << G4endl;
309 G4cout << "Impossible to retrieve the total A for " << mat->GetName() << G4endl;
310 return 0;
311 }
312}
313
314//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
315
316G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableIonisation(const G4Material* mat)
317{
318 // (1) First time, create oscillatorStores and read data
319 CheckForTablesCreated();
320
321 // (2) Check if the material has been already included
322 if (oscillatorStoreIonisation->count(mat))
323 {
324 //Ok, it exists
325 return oscillatorStoreIonisation->find(mat)->second;
326 }
327
328 // (3) If we are here, it means that we have to create the table for the material
329 BuildOscillatorTable(mat);
330
331 // (4) now, the oscillator store should be ok
332 if (oscillatorStoreIonisation->count(mat))
333 return oscillatorStoreIonisation->find(mat)->second;
334 else
335 {
336 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableIonisation() " << G4endl;
337 G4cout << "Impossible to create ionisation oscillator table for " << mat->GetName() << G4endl;
338 return NULL;
339 }
340}
341
342//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
343
344G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorIonisation(const G4Material* material,
345 G4int index)
346{
347 G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material);
348 if (((size_t)index) < theTable->size())
349 return (*theTable)[index];
350 else
351 {
352 G4cout << "WARNING: Ionisation table for material " << material->GetName() << " has " <<
353 theTable->size() << " oscillators" << G4endl;
354 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
355 G4cout << "Returning null pointer" << G4endl;
356 return NULL;
357 }
358}
359
360
361//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
362
363G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableCompton(const G4Material* mat)
364{
365 // (1) First time, create oscillatorStore and read data
366 CheckForTablesCreated();
367
368 // (2) Check if the material has been already included
369 if (oscillatorStoreCompton->count(mat))
370 {
371 //Ok, it exists
372 return oscillatorStoreCompton->find(mat)->second;
373 }
374
375 // (3) If we are here, it means that we have to create the table for the material
376 BuildOscillatorTable(mat);
377
378 // (4) now, the oscillator store should be ok
379 if (oscillatorStoreCompton->count(mat))
380 return oscillatorStoreCompton->find(mat)->second;
381 else
382 {
383 G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableCompton() " << G4endl;
384 G4cout << "Impossible to create Compton oscillator table for " << mat->GetName() << G4endl;
385 return NULL;
386 }
387}
388
389//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
390
391G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorCompton(const G4Material* material,
392 G4int index)
393{
394 G4PenelopeOscillatorTable* theTable = GetOscillatorTableCompton(material);
395 if (((size_t)index) < theTable->size())
396 return (*theTable)[index];
397 else
398 {
399 G4cout << "WARNING: Compton table for material " << material->GetName() << " has " <<
400 theTable->size() << " oscillators" << G4endl;
401 G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl;
402 G4cout << "Returning null pointer" << G4endl;
403 return NULL;
404 }
405}
406
407//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
408
409void G4PenelopeOscillatorManager::BuildOscillatorTable(const G4Material* material)
410{
411 //THIS CORRESPONDS TO THE ROUTINE PEMATW of PENELOPE
412
413 G4double meanAtomExcitationEnergy[99] = {19.2*eV, 41.8*eV, 40.0*eV, 63.7*eV, 76.0*eV, 81.0*eV,
414 82.0*eV, 95.0*eV,115.0*eV,137.0*eV,149.0*eV,156.0*eV,
415 166.0*eV,
416 173.0*eV,173.0*eV,180.0*eV,174.0*eV,188.0*eV,190.0*eV,191.0*eV,
417 216.0*eV,233.0*eV,245.0*eV,257.0*eV,272.0*eV,286.0*eV,297.0*eV,
418 311.0*eV,322.0*eV,330.0*eV,334.0*eV,350.0*eV,347.0*eV,348.0*eV,
419 343.0*eV,352.0*eV,363.0*eV,366.0*eV,379.0*eV,393.0*eV,417.0*eV,
420 424.0*eV,428.0*eV,441.0*eV,449.0*eV,470.0*eV,470.0*eV,469.0*eV,
421 488.0*eV,488.0*eV,487.0*eV,485.0*eV,491.0*eV,482.0*eV,488.0*eV,
422 491.0*eV,501.0*eV,523.0*eV,535.0*eV,546.0*eV,560.0*eV,574.0*eV,
423 580.0*eV,591.0*eV,614.0*eV,628.0*eV,650.0*eV,658.0*eV,674.0*eV,
424 684.0*eV,694.0*eV,705.0*eV,718.0*eV,727.0*eV,736.0*eV,746.0*eV,
425 757.0*eV,790.0*eV,790.0*eV,800.0*eV,810.0*eV,823.0*eV,823.0*eV,
426 830.0*eV,825.0*eV,794.0*eV,827.0*eV,826.0*eV,841.0*eV,847.0*eV,
427 878.0*eV,890.0*eV,902.0*eV,921.0*eV,934.0*eV,939.0*eV,952.0*eV,
428 966.0*eV,980.0*eV};
429
430 if (verbosityLevel > 0)
431 G4cout << "Going to build Oscillator Table for " << material->GetName() << G4endl;
432
433 G4int nElements = material->GetNumberOfElements();
434 const G4ElementVector* elementVector = material->GetElementVector();
435
436
437 //At the moment, there's no way in Geant4 to know if a material
438 //is defined with atom numbers or fraction of weigth
439 const G4double* fractionVector = material->GetFractionVector();
440
441
442 //Take always the composition by fraction of mass. For the composition by
443 //atoms: it is calculated by Geant4 but with some rounding to integers
444 G4double totalZ = 0;
445 G4double totalMolecularWeight = 0;
446 G4double meanExcitationEnergy = 0;
447
448 std::vector<G4double> *StechiometricFactors = new std::vector<G4double>;
449
450 for (G4int i=0;i<nElements;i++)
451 {
452 //G4int iZ = (G4int) (*elementVector)[i]->GetZ();
453 G4double fraction = fractionVector[i];
454 G4double atomicWeigth = (*elementVector)[i]->GetAtomicMassAmu();
455 StechiometricFactors->push_back(fraction/atomicWeigth);
456 }
457 //Find max
458 G4double MaxStechiometricFactor = 0.;
459 for (G4int i=0;i<nElements;i++)
460 {
461 if ((*StechiometricFactors)[i] > MaxStechiometricFactor)
462 MaxStechiometricFactor = (*StechiometricFactors)[i];
463 }
464 if (MaxStechiometricFactor<1e-16)
465 {
466 G4ExceptionDescription ed;
467 ed << "Problem with the mass composition of " << material->GetName() << G4endl;
468 ed << "MaxStechiometricFactor = " << MaxStechiometricFactor << G4endl;
469 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
470 "em2035",FatalException,ed);
471 }
472 //Normalize
473 for (G4int i=0;i<nElements;i++)
474 (*StechiometricFactors)[i] /= MaxStechiometricFactor;
475
476 // Equivalent atoms per molecule
477 G4double theatomsPerMolecule = 0;
478 for (G4int i=0;i<nElements;i++)
479 theatomsPerMolecule += (*StechiometricFactors)[i];
480 G4double moleculeDensity =
481 material->GetTotNbOfAtomsPerVolume()/theatomsPerMolecule; //molecules per unit volume
482
483
484 if (verbosityLevel > 1)
485 {
486 for (size_t i=0;i<StechiometricFactors->size();i++)
487 {
488 G4cout << "Element " << (*elementVector)[i]->GetSymbol() << " (Z = " <<
489 (*elementVector)[i]->GetZ() << ") --> " <<
490 (*StechiometricFactors)[i] << " atoms/molecule " << G4endl;
491 }
492 }
493
494
495 for (G4int i=0;i<nElements;i++)
496 {
497 G4int iZ = (G4int) (*elementVector)[i]->GetZ();
498 totalZ += iZ * (*StechiometricFactors)[i];
499 totalMolecularWeight += (*elementVector)[i]->GetAtomicMassAmu() * (*StechiometricFactors)[i];
500 meanExcitationEnergy += iZ*std::log(meanAtomExcitationEnergy[iZ-1])*(*StechiometricFactors)[i];
501 /*
502 G4cout << iZ << " " << (*StechiometricFactors)[i] << " " << totalZ << " " <<
503 totalMolecularWeight/(g/mole) << " " << meanExcitationEnergy << " " <<
504 meanAtomExcitationEnergy[iZ-1]/eV <<
505 G4endl;
506 */
507 std::pair<const G4Material*,G4int> theKey = std::make_pair(material,iZ);
508 if (!atomTablePerMolecule->count(theKey))
509 atomTablePerMolecule->insert(std::make_pair(theKey,(*StechiometricFactors)[i]));
510 }
511 meanExcitationEnergy = std::exp(meanExcitationEnergy/totalZ);
512
513 atomicNumber->insert(std::make_pair(material,totalZ));
514 atomicMass->insert(std::make_pair(material,totalMolecularWeight));
515 excitationEnergy->insert(std::make_pair(material,meanExcitationEnergy));
516 atomsPerMolecule->insert(std::make_pair(material,theatomsPerMolecule));
517
518
519 if (verbosityLevel > 1)
520 {
521 G4cout << "Calculated mean excitation energy for " << material->GetName() <<
522 " = " << meanExcitationEnergy/eV << " eV" << G4endl;
523 }
524
525 std::vector<G4PenelopeOscillator> *helper = new std::vector<G4PenelopeOscillator>;
526
527 //First Oscillator: conduction band. Tentativaly assumed to consist of valence electrons (each
528 //atom contributes a number of electrons equal to its lowest chemical valence)
529 G4PenelopeOscillator newOsc;
530 newOsc.SetOscillatorStrength(0.);
531 newOsc.SetIonisationEnergy(0*eV);
532 newOsc.SetHartreeFactor(0);
533 newOsc.SetParentZ(0);
534 newOsc.SetShellFlag(30);
535 newOsc.SetParentShellID(30); //does not correspond to any "real" level
536 helper->push_back(newOsc);
537
538 //Load elements and oscillators
539 for (G4int k=0;k<nElements;k++)
540 {
541 G4double Z = (*elementVector)[k]->GetZ();
542 G4bool finished = false;
543 for (G4int i=0;i<2000 && !finished;i++)
544 {
545 /*
546 elementData[0][i] = Z;
547 elementData[1][i] = shellCode;
548 elementData[2][i] = occupationNumber;
549 elementData[3][i] = ionisationEnergy;
550 elementData[4][i] = hartreeProfile;
551 */
552 if (elementData[0][i] == Z)
553 {
554 G4int shellID = (G4int) elementData[1][i];
555 G4double occup = elementData[2][i];
556 if (shellID > 0)
557 {
558 if (std::fabs(occup) > 0)
559 {
560 G4PenelopeOscillator newOscLocal;
561 newOscLocal.SetOscillatorStrength(std::fabs(occup)*(*StechiometricFactors)[k]);
562 newOscLocal.SetIonisationEnergy(elementData[3][i]);
563 newOscLocal.SetHartreeFactor(elementData[4][i]/fine_structure_const);
564 newOscLocal.SetParentZ(elementData[0][i]);
565 //keep track of the origianl shell level
566 newOscLocal.SetParentShellID((G4int)elementData[1][i]);
567 //register only K, L and M shells. Outer shells all grouped with
568 //shellIndex = 30
569 if (elementData[0][i] > 6 && elementData[1][i] < 10)
570 newOscLocal.SetShellFlag(((G4int)elementData[1][i]));
571 else
572 newOscLocal.SetShellFlag(30);
573 helper->push_back(newOscLocal);
574 if (occup < 0)
575 {
576 G4double ff = (*helper)[0].GetOscillatorStrength();
577 ff += std::fabs(occup)*(*StechiometricFactors)[k];
578 (*helper)[0].SetOscillatorStrength(ff);
579 }
580 }
581 }
582
583 }
584 if ( elementData[0][i] > Z)
585 finished = true;
586 }
587 }
588
589 delete StechiometricFactors;
590
591 //NOW: sort oscillators according to increasing ionisation energy
592 //Notice: it works because helper is a vector of _object_, not a
593 //vector to _pointers_
594 std::sort(helper->begin(),helper->end());
595
596 // Plasma energy and conduction band excitation
597 G4double RydbergEnergy = 13.60569*eV;
598 G4double Omega = std::sqrt(4*pi*moleculeDensity*totalZ*Bohr_radius)*Bohr_radius*2.0*RydbergEnergy;
599 G4double conductionStrength = (*helper)[0].GetOscillatorStrength();
600 G4double plasmaEnergy = Omega*std::sqrt(conductionStrength/totalZ);
601
602 plasmaSquared->insert(std::make_pair(material,Omega*Omega));
603
604 G4bool isAConductor = false;
605 G4int nullOsc = 0;
606
607 if (verbosityLevel > 1)
608 {
609 G4cout << "Estimated oscillator strenght and energy of plasmon: " <<
610 conductionStrength << " and " << plasmaEnergy/eV << " eV" << G4endl;
611 }
612
613 if (conductionStrength < 0.5 || plasmaEnergy<1.0*eV) //this is an insulator
614 {
615 if (verbosityLevel >1 )
616 G4cout << material->GetName() << " is an insulator " << G4endl;
617 //remove conduction band oscillator
618 helper->erase(helper->begin());
619 }
620 else //this is a conductor, Outer shells moved to conduction band
621 {
622 if (verbosityLevel >1 )
623 G4cout << material->GetName() << " is a conductor " << G4endl;
624 isAConductor = true;
625 //copy the conduction strenght.. The number is going to change.
626 G4double conductionStrengthCopy = conductionStrength;
627 G4bool quit = false;
628 for (size_t i = 1; i<helper->size() && !quit ;i++)
629 {
630 G4double oscStre = (*helper)[i].GetOscillatorStrength();
631 //loop is repeated over here
632 if (oscStre < conductionStrengthCopy)
633 {
634 conductionStrengthCopy = conductionStrengthCopy-oscStre;
635 (*helper)[i].SetOscillatorStrength(0.);
636 nullOsc++;
637 }
638 else //this is passed only once - no goto -
639 {
640 quit = true;
641 (*helper)[i].SetOscillatorStrength(oscStre-conductionStrengthCopy);
642 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
643 {
644 conductionStrength += (*helper)[i].GetOscillatorStrength();
645 (*helper)[i].SetOscillatorStrength(0.);
646 nullOsc++;
647 }
648 }
649 }
650
651 //Update conduction band
652 (*helper)[0].SetOscillatorStrength(conductionStrength);
653 (*helper)[0].SetIonisationEnergy(0.);
654 (*helper)[0].SetResonanceEnergy(plasmaEnergy);
655 G4double hartree = 0.75/std::sqrt(3.0*pi*pi*moleculeDensity*
656 Bohr_radius*Bohr_radius*Bohr_radius*conductionStrength);
657 (*helper)[0].SetHartreeFactor(hartree/fine_structure_const);
658 }
659
660 //Check f-sum rule
661 G4double sum = 0;
662 for (size_t i=0;i<helper->size();i++)
663 {
664 sum += (*helper)[i].GetOscillatorStrength();
665 }
666 if (std::fabs(sum-totalZ) > (1e-6*totalZ))
667 {
668 G4ExceptionDescription ed;
669 ed << "Inconsistent oscillator data for " << material->GetName() << G4endl;
670 ed << sum << " " << totalZ << G4endl;
671 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
672 "em2036",FatalException,ed);
673 }
674 if (std::fabs(sum-totalZ) > (1e-12*totalZ))
675 {
676 G4double fact = totalZ/sum;
677 for (size_t i=0;i<helper->size();i++)
678 {
679 G4double ff = (*helper)[i].GetOscillatorStrength()*fact;
680 (*helper)[i].SetOscillatorStrength(ff);
681 }
682 }
683
684 //Remove null items
685 for (G4int k=0;k<nullOsc;k++)
686 {
687 G4bool exit=false;
688 for (size_t i=0;i<helper->size() && !exit;i++)
689 {
690 if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12)
691 {
692 helper->erase(helper->begin()+i);
693 exit = true;
694 }
695 }
696 }
697
698
699 //Sternheimer's adjustment factor
700 G4double adjustmentFactor = 0;
701 if (helper->size() > 1)
702 {
703 G4double TST = totalZ*std::log(meanExcitationEnergy/eV);
704 G4double AALow = 0.5;
705 G4double AAHigh = 10.;
706 do
707 {
708 adjustmentFactor = (AALow+AAHigh)*0.5;
709 G4double sumLocal = 0;
710 for (size_t i=0;i<helper->size();i++)
711 {
712 if (i == 0 && isAConductor)
713 {
714 G4double resEne = (*helper)[i].GetResonanceEnergy();
715 sumLocal += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV);
716 }
717 else
718 {
719 G4double ionEne = (*helper)[i].GetIonisationEnergy();
720 G4double oscStre = (*helper)[i].GetOscillatorStrength();
721 G4double WI2 = (adjustmentFactor*adjustmentFactor*ionEne*ionEne) +
722 2./3.*(oscStre/totalZ)*Omega*Omega;
723 G4double resEne = std::sqrt(WI2);
724 (*helper)[i].SetResonanceEnergy(resEne);
725 sumLocal += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV);
726 }
727 }
728 if (sumLocal < TST)
729 AALow = adjustmentFactor;
730 else
731 AAHigh = adjustmentFactor;
732 }while((AAHigh-AALow)>(1e-14*adjustmentFactor));
733 }
734 else
735 {
736 G4double ionEne = (*helper)[0].GetIonisationEnergy();
737 (*helper)[0].SetIonisationEnergy(std::fabs(ionEne));
738 (*helper)[0].SetResonanceEnergy(meanExcitationEnergy);
739 }
740 if (verbosityLevel > 1)
741 {
742 G4cout << "Sternheimer's adjustment factor: " << adjustmentFactor << G4endl;
743 }
744
745 //Check again for data consistency
746 G4double xcheck = (*helper)[0].GetOscillatorStrength()*std::log((*helper)[0].GetResonanceEnergy());
747 G4double TST = (*helper)[0].GetOscillatorStrength();
748 for (size_t i=1;i<helper->size();i++)
749 {
750 xcheck += (*helper)[i].GetOscillatorStrength()*std::log((*helper)[i].GetResonanceEnergy());
751 TST += (*helper)[i].GetOscillatorStrength();
752 }
753 if (std::fabs(TST-totalZ)>1e-8*totalZ)
754 {
755 G4ExceptionDescription ed;
756 ed << "Inconsistent oscillator data " << G4endl;
757 ed << TST << " " << totalZ << G4endl;
758 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
759 "em2036",FatalException,ed);
760 }
761 xcheck = std::exp(xcheck/totalZ);
762 if (std::fabs(xcheck-meanExcitationEnergy) > 1e-8*meanExcitationEnergy)
763 {
764 G4ExceptionDescription ed;
765 ed << "Error in Sterheimer factor calculation " << G4endl;
766 ed << xcheck/eV << " " << meanExcitationEnergy/eV << G4endl;
767 G4Exception("G4PenelopeOscillatorManager::BuildOscillatorTable()",
768 "em2037",FatalException,ed);
769 }
770
771 //Selection of the lowest ionisation energy for inner shells. Only the K, L and M shells with
772 //ionisation energy less than the N1 shell of the heaviest element in the material are considered as
773 //inner shells. As a results, the inner/outer shell character of an atomic shell depends on the
774 //composition of the material.
775 G4double Zmax = 0;
776 for (G4int k=0;k<nElements;k++)
777 {
778 G4double Z = (*elementVector)[k]->GetZ();
779 if (Z>Zmax) Zmax = Z;
780 }
781 //Find N1 level of the heaviest element (if any).
782 G4bool found = false;
783 G4double cutEnergy = 50*eV;
784 for (size_t i=0;i<helper->size() && !found;i++)
785 {
786 G4double Z = (*helper)[i].GetParentZ();
787 G4int shID = (*helper)[i].GetParentShellID(); //look for the N1 level
788 if (shID == 10 && Z == Zmax)
789 {
790 found = true;
791 if ((*helper)[i].GetIonisationEnergy() > cutEnergy)
792 cutEnergy = (*helper)[i].GetIonisationEnergy();
793 }
794 }
795 //Make that cutEnergy cannot be higher than 250 eV, namely the fluorescence level by
796 //Geant4
797 G4double lowEnergyLimitForFluorescence = 250*eV;
798 cutEnergy = std::min(cutEnergy,lowEnergyLimitForFluorescence);
799
800 if (verbosityLevel > 1)
801 G4cout << "Cutoff energy: " << cutEnergy/eV << " eV" << G4endl;
802
803 //
804 //Copy helper in the oscillatorTable for Ionisation
805 //
806 //Oscillator table Ionisation for the material
807 G4PenelopeOscillatorTable* theTable = new G4PenelopeOscillatorTable(); //vector of oscillator
808 G4PenelopeOscillatorResEnergyComparator comparator;
809 std::sort(helper->begin(),helper->end(),comparator);
810
811 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
812 for (size_t i=0;i<helper->size();i++)
813 {
814 //copy content --> one may need it later (e.g. to fill an other table, with variations)
815 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
816 theTable->push_back(theOsc);
817 }
818
819 //Oscillators of outer shells with resonance energies differing by a factor less than
820 //Rgroup are grouped as a single oscillator
821 G4double Rgroup = 1.05;
822 size_t Nost = theTable->size();
823
824 size_t firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
825 G4bool loopAgain = false;
826 G4int removedLevels = 0;
827 do
828 {
829 loopAgain = false;
830 if (Nost>firstIndex+1)
831 {
832 removedLevels = 0;
833 for (size_t i=firstIndex;i<theTable->size()-1;i++)
834 {
835 G4bool skipLoop = false;
836 G4int shellFlag = (*theTable)[i]->GetShellFlag();
837 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
838 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
839 G4double resEnePlus1 = (*theTable)[i+1]->GetResonanceEnergy();
840 G4double oscStre = (*theTable)[i]->GetOscillatorStrength();
841 G4double oscStrePlus1 = (*theTable)[i+1]->GetOscillatorStrength();
842 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
843 if (ionEne>cutEnergy) //remove condition that shellFlag < 10!
844 skipLoop = true;
845 if (resEne<1.0*eV || resEnePlus1<1.0*eV)
846 skipLoop = true;
847 if (resEnePlus1 > Rgroup*resEne)
848 skipLoop = true;
849 if (!skipLoop)
850 {
851 G4double newRes = std::exp((oscStre*std::log(resEne)+
852 oscStrePlus1*std::log(resEnePlus1))
853 /(oscStre+oscStrePlus1));
854 (*theTable)[i]->SetResonanceEnergy(newRes);
855 G4double newIon = (oscStre*ionEne+
856 oscStrePlus1*(*theTable)[i+1]->GetIonisationEnergy())/
857 (oscStre+oscStrePlus1);
858 (*theTable)[i]->SetIonisationEnergy(newIon);
859 G4double newStre = oscStre+oscStrePlus1;
860 (*theTable)[i]->SetOscillatorStrength(newStre);
861 G4double newHartree = (oscStre*(*theTable)[i]->GetHartreeFactor()+
862 oscStrePlus1*(*theTable)[i+1]->GetHartreeFactor())/
863 (oscStre+oscStrePlus1);
864 (*theTable)[i]->SetHartreeFactor(newHartree);
865 if ((*theTable)[i]->GetParentZ() != (*theTable)[i+1]->GetParentZ())
866 (*theTable)[i]->SetParentZ(0.);
867 if (shellFlag < 10 || (*theTable)[i+1]->GetShellFlag() < 10)
868 {
869 G4int newFlag = std::min(shellFlag,(*theTable)[i+1]->GetShellFlag());
870 (*theTable)[i]->SetShellFlag(newFlag);
871 }
872 else
873 (*theTable)[i]->SetShellFlag(30);
874 //We've lost anyway the track of the original level
875 (*theTable)[i]->SetParentShellID((*theTable)[i]->GetShellFlag());
876
877
878 if (i<theTable->size()-2)
879 {
880 for (size_t ii=i+1;ii<theTable->size()-1;ii++)
881 (*theTable)[ii] = (*theTable)[ii+1];
882 }
883 //G4cout << theTable->size() << G4endl;
884 theTable->erase(theTable->begin()+theTable->size()-1); //delete last element
885 removedLevels++;
886 }
887 }
888 }
889 if (removedLevels)
890 {
891 Nost -= removedLevels;
892 loopAgain = true;
893 }
894 if (Rgroup < 1.414213 || Nost > 64)
895 {
896 Rgroup = Rgroup*Rgroup;
897 loopAgain = true;
898 }
899 }while(loopAgain);
900
901 if (verbosityLevel > 1)
902 {
903 G4cout << "Final grouping factor for Ionisation: " << Rgroup << G4endl;
904 }
905
906 //Final Electron/Positron model parameters
907 for (size_t i=0;i<theTable->size();i++)
908 {
909 //Set cutoff recoil energy for the resonant mode
910 G4double ionEne = (*theTable)[i]->GetIonisationEnergy();
911 if (ionEne < 1e-3*eV)
912 {
913 G4double resEne = (*theTable)[i]->GetResonanceEnergy();
914 (*theTable)[i]->SetIonisationEnergy(0.*eV);
915 (*theTable)[i]->SetCutoffRecoilResonantEnergy(resEne);
916 }
917 else
918 (*theTable)[i]->SetCutoffRecoilResonantEnergy(ionEne);
919 }
920
921 //Last step
922 oscillatorStoreIonisation->insert(std::make_pair(material,theTable));
923
924
925 /*
926 SAME FOR COMPTON
927 */
928 //
929 //Copy helper in the oscillatorTable for Compton
930 //
931 //Oscillator table Ionisation for the material
932 G4PenelopeOscillatorTable* theTableC = new G4PenelopeOscillatorTable(); //vector of oscillator
933 //order by ionisation energy
934 std::sort(helper->begin(),helper->end());
935 //COPY THE HELPER (vector of object) to theTable (vector of Pointers).
936 for (size_t i=0;i<helper->size();i++)
937 {
938 //copy content --> one may need it later (e.g. to fill an other table, with variations)
939 G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]);
940 theTableC->push_back(theOsc);
941 }
942 //Oscillators of outer shells with resonance energies differing by a factor less than
943 //Rgroup are grouped as a single oscillator
944 Rgroup = 1.5;
945 Nost = theTableC->size();
946
947 firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator
948 loopAgain = false;
949 removedLevels = 0;
950 do
951 {
952 loopAgain = false;
953 if (Nost>firstIndex+1)
954 {
955 removedLevels = 0;
956 for (size_t i=firstIndex;i<theTableC->size()-1;i++)
957 {
958 G4bool skipLoop = false;
959 //G4int shellFlag = (*theTableC)[i]->GetShellFlag();
960 G4double ionEne = (*theTableC)[i]->GetIonisationEnergy();
961 G4double ionEnePlus1 = (*theTableC)[i+1]->GetIonisationEnergy();
962 G4double oscStre = (*theTableC)[i]->GetOscillatorStrength();
963 G4double oscStrePlus1 = (*theTableC)[i+1]->GetOscillatorStrength();
964 //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope
965 if (ionEne>cutEnergy)
966 skipLoop = true;
967 if (ionEne<1.0*eV || ionEnePlus1<1.0*eV)
968 skipLoop = true;
969 if (ionEnePlus1 > Rgroup*ionEne)
970 skipLoop = true;
971
972 if (!skipLoop)
973 {
974 G4double newIon = (oscStre*ionEne+
975 oscStrePlus1*ionEnePlus1)/
976 (oscStre+oscStrePlus1);
977 (*theTableC)[i]->SetIonisationEnergy(newIon);
978 G4double newStre = oscStre+oscStrePlus1;
979 (*theTableC)[i]->SetOscillatorStrength(newStre);
980 G4double newHartree = (oscStre*(*theTableC)[i]->GetHartreeFactor()+
981 oscStrePlus1*(*theTableC)[i+1]->GetHartreeFactor())/
982 (oscStre+oscStrePlus1);
983 (*theTableC)[i]->SetHartreeFactor(newHartree);
984 if ((*theTableC)[i]->GetParentZ() != (*theTableC)[i+1]->GetParentZ())
985 (*theTableC)[i]->SetParentZ(0.);
986 (*theTableC)[i]->SetShellFlag(30);
987 (*theTableC)[i]->SetParentShellID((*theTableC)[i]->GetShellFlag());
988
989 if (i<theTableC->size()-2)
990 {
991 for (size_t ii=i+1;ii<theTableC->size()-1;ii++)
992 (*theTableC)[ii] = (*theTableC)[ii+1];
993 }
994 theTableC->erase(theTableC->begin()+theTableC->size()-1); //delete last element
995 removedLevels++;
996 }
997 }
998 }
999 if (removedLevels)
1000 {
1001 Nost -= removedLevels;
1002 loopAgain = true;
1003 }
1004 if (Rgroup < 2.0 || Nost > 64)
1005 {
1006 Rgroup = Rgroup*Rgroup;
1007 loopAgain = true;
1008 }
1009 }while(loopAgain);
1010
1011
1012 if (verbosityLevel > 1)
1013 {
1014 G4cout << "Final grouping factor for Compton: " << Rgroup << G4endl;
1015 }
1016
1017 //Last step
1018 oscillatorStoreCompton->insert(std::make_pair(material,theTableC));
1019
1020 /* //TESTING PURPOSES
1021 if (verbosityLevel > 1)
1022 {
1023 G4cout << "The table contains " << helper->size() << " oscillators " << G4endl;
1024 for (size_t k=0;k<helper->size();k++)
1025 {
1026 G4cout << "Oscillator # " << k << G4endl;
1027 G4cout << "Z = " << (*helper)[k].GetParentZ() << G4endl;
1028 G4cout << "Shell Flag = " << (*helper)[k].GetShellFlag() << G4endl;
1029 G4cout << "Compton index = " << (*helper)[k].GetHartreeFactor() << G4endl;
1030 G4cout << "Ionisation energy = " << (*helper)[k].GetIonisationEnergy()/eV << " eV" << G4endl;
1031 G4cout << "Occupation number = " << (*helper)[k].GetOscillatorStrength() << G4endl;
1032 G4cout << "Resonance energy = " << (*helper)[k].GetResonanceEnergy()/eV << " eV" << G4endl;
1033 }
1034
1035 for (size_t k=0;k<helper->size();k++)
1036 {
1037 G4cout << k << " " << (*helper)[k].GetOscillatorStrength() << " " <<
1038 (*helper)[k].GetIonisationEnergy()/eV << " " << (*helper)[k].GetResonanceEnergy()/eV << " " <<
1039 (*helper)[k].GetParentZ() << " " << (*helper)[k].GetShellFlag() << " " <<
1040 (*helper)[k].GetHartreeFactor() << G4endl;
1041 }
1042 }
1043 */
1044
1045
1046 //CLEAN UP theHelper and its content
1047 delete helper;
1048 if (verbosityLevel > 1)
1049 Dump(material);
1050
1051 return;
1052}
1053
1054//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1055
1056void G4PenelopeOscillatorManager::ReadElementData()
1057{
1058 if (verbosityLevel > 0)
1059 {
1060 G4cout << "G4PenelopeOscillatorManager::ReadElementData()" << G4endl;
1061 G4cout << "Going to read Element Data" << G4endl;
1062 }
1063 char* path = getenv("G4LEDATA");
1064 if (!path)
1065 {
1066 G4String excep = "G4PenelopeOscillatorManager - G4LEDATA environment variable not set!";
1067 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1068 "em0006",FatalException,excep);
1069 return;
1070 }
1071 G4String pathString(path);
1072 G4String pathFile = pathString + "/penelope/pdatconf.p08";
1073 std::ifstream file(pathFile);
1074
1075 if (!file.is_open())
1076 {
1077 G4String excep = "G4PenelopeOscillatorManager - data file " + pathFile + " not found!";
1078 G4Exception("G4PenelopeOscillatorManager::ReadElementData()",
1079 "em0003",FatalException,excep);
1080 }
1081
1082 G4AtomicTransitionManager* theTransitionManager =
1083 G4AtomicTransitionManager::Instance();
1084
1085 //Read header (22 lines)
1086 G4String theHeader;
1087 for (G4int iline=0;iline<22;iline++)
1088 getline(file,theHeader);
1089 //Done
1090 G4int Z=0;
1091 G4int shellCode = 0;
1092 G4String shellId = "NULL";
1093 G4int occupationNumber = 0;
1094 G4double ionisationEnergy = 0.0*eV;
1095 G4double hartreeProfile = 0.;
1096 G4int shellCounter = 0;
1097 G4int oldZ = -1;
1098 G4int numberOfShells = 0;
1099 //Start reading data
1100 for (G4int i=0;!file.eof();i++)
1101 {
1102 file >> Z >> shellCode >> shellId >> occupationNumber >> ionisationEnergy >> hartreeProfile;
1103 if (Z>0 && i<2000)
1104 {
1105 elementData[0][i] = Z;
1106 elementData[1][i] = shellCode;
1107 elementData[2][i] = occupationNumber;
1108 //reset things
1109 if (Z != oldZ)
1110 {
1111 shellCounter = 0;
1112 oldZ = Z;
1113 numberOfShells = theTransitionManager->NumberOfShells(Z);
1114 }
1115 G4double bindingEnergy = -1*eV;
1116 if (shellCounter<numberOfShells)
1117 {
1118 G4AtomicShell* shell = theTransitionManager->Shell(Z,shellCounter);
1119 bindingEnergy = shell->BindingEnergy();
1120 }
1121 //Valid level found in the G4AtomicTransition database: keep it, otherwise use
1122 //the ionisation energy found in the Penelope database
1123 elementData[3][i] = (bindingEnergy>100*eV) ? bindingEnergy : ionisationEnergy*eV;
1124 //elementData[3][i] = ionisationEnergy*eV;
1125 elementData[4][i] = hartreeProfile;
1126 shellCounter++;
1127 }
1128 }
1129 file.close();
1130
1131 if (verbosityLevel > 1)
1132 {
1133 G4cout << "G4PenelopeOscillatorManager::ReadElementData(): Data file read" << G4endl;
1134 }
1135 fReadElementData = true;
1136 return;
1137
1138}
1139
1140//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1141G4double G4PenelopeOscillatorManager::GetMeanExcitationEnergy(const G4Material* mat)
1142{
1143 // (1) First time, create oscillatorStores and read data
1144 CheckForTablesCreated();
1145
1146 // (2) Check if the material has been already included
1147 if (excitationEnergy->count(mat))
1148 return excitationEnergy->find(mat)->second;
1149
1150 // (3) If we are here, it means that we have to create the table for the material
1151 BuildOscillatorTable(mat);
1152
1153 // (4) now, the oscillator store should be ok
1154 if (excitationEnergy->count(mat))
1155 return excitationEnergy->find(mat)->second;
1156 else
1157 {
1158 G4cout << "G4PenelopeOscillatorManager::GetMolecularExcitationEnergy() " << G4endl;
1159 G4cout << "Impossible to retrieve the excitation energy for " << mat->GetName() << G4endl;
1160 return 0;
1161 }
1162}
1163
1164//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1165G4double G4PenelopeOscillatorManager::GetPlasmaEnergySquared(const G4Material* mat)
1166{
1167 // (1) First time, create oscillatorStores and read data
1168 CheckForTablesCreated();
1169
1170 // (2) Check if the material has been already included
1171 if (plasmaSquared->count(mat))
1172 return plasmaSquared->find(mat)->second;
1173
1174 // (3) If we are here, it means that we have to create the table for the material
1175 BuildOscillatorTable(mat);
1176
1177 // (4) now, the oscillator store should be ok
1178 if (plasmaSquared->count(mat))
1179 return plasmaSquared->find(mat)->second;
1180 else
1181 {
1182 G4cout << "G4PenelopeOscillatorManager::GetPlasmaEnergySquared() " << G4endl;
1183 G4cout << "Impossible to retrieve the plasma energy for " << mat->GetName() << G4endl;
1184 return 0;
1185 }
1186}
1187
1188//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1189
1190G4double G4PenelopeOscillatorManager::GetAtomsPerMolecule(const G4Material* mat)
1191{
1192 // (1) First time, create oscillatorStores and read data
1193 CheckForTablesCreated();
1194
1195 // (2) Check if the material has been already included
1196 if (atomsPerMolecule->count(mat))
1197 return atomsPerMolecule->find(mat)->second;
1198
1199 // (3) If we are here, it means that we have to create the table for the material
1200 BuildOscillatorTable(mat);
1201
1202 // (4) now, the oscillator store should be ok
1203 if (atomsPerMolecule->count(mat))
1204 return atomsPerMolecule->find(mat)->second;
1205 else
1206 {
1207 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1208 G4cout << "Impossible to retrieve the number of atoms per molecule for "
1209 << mat->GetName() << G4endl;
1210 return 0;
1211 }
1212}
1213
1214//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
1215
1216G4double G4PenelopeOscillatorManager::GetNumberOfZAtomsPerMolecule(const G4Material* mat,G4int Z)
1217{
1218 // (1) First time, create oscillatorStores and read data
1219 CheckForTablesCreated();
1220
1221 // (2) Check if the material/Z couple has been already included
1222 std::pair<const G4Material*,G4int> theKey = std::make_pair(mat,Z);
1223 if (atomTablePerMolecule->count(theKey))
1224 return atomTablePerMolecule->find(theKey)->second;
1225
1226 // (3) If we are here, it means that we have to create the table for the material
1227 BuildOscillatorTable(mat);
1228
1229 // (4) now, the oscillator store should be ok
1230 if (atomTablePerMolecule->count(theKey))
1231 return atomTablePerMolecule->find(theKey)->second;
1232 else
1233 {
1234 G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl;
1235 G4cout << "Impossible to retrieve the number of atoms per molecule for Z = "
1236 << Z << " in material " << mat->GetName() << G4endl;
1237 return 0;
1238 }
1239}
G4ElementVector
std::vector< G4Element * > G4ElementVector
Definition: G4ElementVector.hh:44
FatalException
@ FatalException
Definition: G4ExceptionSeverity.hh:60
G4PenelopeOscillatorTable
std::vector< G4PenelopeOscillator * > G4PenelopeOscillatorTable
Definition: G4PenelopeOscillatorManager.hh:65
G4double
double G4double
Definition: G4Types.hh:64
G4int
int G4int
Definition: G4Types.hh:66
G4bool
bool G4bool
Definition: G4Types.hh:67
G4endl
#define G4endl
Definition: G4ios.hh:52
G4cout
G4DLLIMPORT std::ostream G4cout
G4AtomicShell::BindingEnergy
G4double BindingEnergy() const
Definition: G4AtomicShell.hh:79
G4AtomicTransitionManager::Shell
G4AtomicShell * Shell(G4int Z, size_t shellIndex) const
Definition: G4AtomicTransitionManager.cc:174
G4AtomicTransitionManager::Instance
static G4AtomicTransitionManager * Instance()
Definition: G4AtomicTransitionManager.cc:163
G4Material::GetElementVector
const G4ElementVector * GetElementVector() const
Definition: G4Material.hh:189
G4Material::GetTotNbOfAtomsPerVolume
G4double GetTotNbOfAtomsPerVolume() const
Definition: G4Material.hh:208
G4Material::GetFractionVector
const G4double * GetFractionVector() const
Definition: G4Material.hh:193
G4Material::GetNumberOfElements
size_t GetNumberOfElements() const
Definition: G4Material.hh:185
G4Material::GetName
const G4String & GetName() const
Definition: G4Material.hh:177
G4PenelopeOscillatorManager::GetNumberOfZAtomsPerMolecule
G4double GetNumberOfZAtomsPerMolecule(const G4Material *, G4int Z)
Definition: G4PenelopeOscillatorManager.cc:1216
G4PenelopeOscillatorManager::GetAtomsPerMolecule
G4double GetAtomsPerMolecule(const G4Material *)
Returns the total number of atoms per molecule.
Definition: G4PenelopeOscillatorManager.cc:1190
G4PenelopeOscillatorManager::GetOscillatorTableCompton
G4PenelopeOscillatorTable * GetOscillatorTableCompton(const G4Material *)
Definition: G4PenelopeOscillatorManager.cc:363
G4PenelopeOscillatorManager::GetOscillatorManager
static G4PenelopeOscillatorManager * GetOscillatorManager()
Definition: G4PenelopeOscillatorManager.cc:89
G4PenelopeOscillatorManager::GetOscillatorTableIonisation
G4PenelopeOscillatorTable * GetOscillatorTableIonisation(const G4Material *)
Definition: G4PenelopeOscillatorManager.cc:316
G4PenelopeOscillatorManager::GetPlasmaEnergySquared
G4double GetPlasmaEnergySquared(const G4Material *)
Returns the squared plasma energy.
Definition: G4PenelopeOscillatorManager.cc:1165
G4PenelopeOscillatorManager::GetTotalZ
G4double GetTotalZ(const G4Material *)
Definition: G4PenelopeOscillatorManager.cc:266
G4PenelopeOscillatorManager::GetMeanExcitationEnergy
G4double GetMeanExcitationEnergy(const G4Material *)
Returns the mean excitation energy.
Definition: G4PenelopeOscillatorManager.cc:1141
G4PenelopeOscillatorManager::GetOscillatorIonisation
G4PenelopeOscillator * GetOscillatorIonisation(const G4Material *, G4int)
Definition: G4PenelopeOscillatorManager.cc:344
G4PenelopeOscillatorManager::GetOscillatorCompton
G4PenelopeOscillator * GetOscillatorCompton(const G4Material *, G4int)
Definition: G4PenelopeOscillatorManager.cc:391
G4PenelopeOscillatorManager::GetTotalA
G4double GetTotalA(const G4Material *)
Returns the total A for the molecule.
Definition: G4PenelopeOscillatorManager.cc:291
G4PenelopeOscillator::SetIonisationEnergy
void SetIonisationEnergy(G4double ie)
Definition: G4PenelopeOscillator.hh:67
G4PenelopeOscillator::SetShellFlag
void SetShellFlag(G4int theflag)
Definition: G4PenelopeOscillator.hh:76
G4PenelopeOscillator::SetParentShellID
void SetParentShellID(G4int psID)
Definition: G4PenelopeOscillator.hh:82
G4PenelopeOscillator::SetParentZ
void SetParentZ(G4double parZ)
Definition: G4PenelopeOscillator.hh:79
G4PenelopeOscillator::SetOscillatorStrength
void SetOscillatorStrength(G4double ostr)
Definition: G4PenelopeOscillator.hh:73
G4PenelopeOscillator::SetHartreeFactor
void SetHartreeFactor(G4double hf)
Definition: G4PenelopeOscillator.hh:64
G4Exception
void G4Exception(const char *originOfException, const char *exceptionCode, G4ExceptionSeverity severity, const char *comments)
Definition: G4Exception.cc:41
G4ExceptionDescription
std::ostringstream G4ExceptionDescription
Definition: globals.hh:76
G4InuclSpecialFunctions::bindingEnergy
G4double bindingEnergy(G4int A, G4int Z)
Definition: bindingEnergy.cc:37