1 | // |
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2 | // ******************************************************************** |
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3 | // * License and Disclaimer * |
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4 | // * * |
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5 | // * The Geant4 software is copyright of the Copyright Holders of * |
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6 | // * the Geant4 Collaboration. It is provided under the terms and * |
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7 | // * conditions of the Geant4 Software License, included in the file * |
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8 | // * LICENSE and available at http://cern.ch/geant4/license . These * |
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9 | // * include a list of copyright holders. * |
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10 | // * * |
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11 | // * Neither the authors of this software system, nor their employing * |
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12 | // * institutes,nor the agencies providing financial support for this * |
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13 | // * work make any representation or warranty, express or implied, * |
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14 | // * regarding this software system or assume any liability for its * |
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15 | // * use. Please see the license in the file LICENSE and URL above * |
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16 | // * for the full disclaimer and the limitation of liability. * |
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17 | // * * |
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18 | // * This code implementation is the result of the scientific and * |
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19 | // * technical work of the GEANT4 collaboration. * |
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20 | // * By using, copying, modifying or distributing the software (or * |
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21 | // * any work based on the software) you agree to acknowledge its * |
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22 | // * use in resulting scientific publications, and indicate your * |
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23 | // * acceptance of all terms of the Geant4 Software license. * |
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24 | // ******************************************************************** |
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25 | // |
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26 | // Authors: Luciano Pandola (luciano.pandola at lngs.infn.it) |
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27 | // |
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28 | // History: |
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29 | // ----------- |
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30 | // |
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31 | // 03 Dec 2009 First working version, Luciano Pandola |
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32 | // 16 Feb 2010 Added methods to store also total Z and A for the |
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33 | // molecule, Luciano Pandola |
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34 | // 19 Feb 2010 Scale the Hartree factors in the Compton Oscillator |
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35 | // table by (1/fine_structure_const), since the models use |
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36 | // always the ratio (hartreeFactor/fine_structure_const) |
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37 | // 16 Mar 2010 Added methods to calculate and store mean exc energy |
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38 | // and plasma energy (used for Ionisation). L Pandola |
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39 | // 18 Mar 2010 Added method to retrieve number of atoms per |
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40 | // molecule. L. Pandola |
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41 | // |
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42 | // ------------------------------------------------------------------- |
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43 | |
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44 | #include "G4PenelopeOscillatorManager.hh" |
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45 | #include "G4Material.hh" |
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46 | #include "globals.hh" |
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47 | |
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48 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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49 | |
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50 | G4PenelopeOscillatorManager::G4PenelopeOscillatorManager() : |
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51 | oscillatorStoreIonisation(0),oscillatorStoreCompton(0),atomicNumber(0), |
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52 | atomicMass(0),excitationEnergy(0),plasmaSquared(0),atomsPerMolecule(0) |
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53 | { |
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54 | fReadElementData = false; |
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55 | for (G4int i=0;i<5;i++) |
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56 | { |
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57 | for (G4int j=0;j<2000;j++) |
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58 | elementData[i][j] = 0.; |
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59 | } |
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60 | verbosityLevel = 0; |
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61 | } |
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62 | |
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63 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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64 | |
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65 | G4PenelopeOscillatorManager::~G4PenelopeOscillatorManager() |
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66 | { |
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67 | Clear(); |
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68 | delete instance; |
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69 | } |
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70 | |
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71 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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72 | |
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73 | G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::instance = 0; |
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74 | |
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75 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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76 | |
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77 | G4PenelopeOscillatorManager* G4PenelopeOscillatorManager::GetOscillatorManager() |
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78 | { |
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79 | if (!instance) |
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80 | instance = new G4PenelopeOscillatorManager(); |
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81 | return instance; |
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82 | } |
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83 | |
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84 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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85 | |
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86 | void G4PenelopeOscillatorManager::Clear() |
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87 | { |
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88 | if (verbosityLevel > 1) |
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89 | G4cout << " G4PenelopeOscillatorManager::Clear() - Clean Oscillator Tables" << G4endl; |
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90 | |
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91 | //Clean up OscillatorStoreIonisation |
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92 | std::map<const G4Material*,G4PenelopeOscillatorTable*>::iterator i; |
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93 | for (i=oscillatorStoreIonisation->begin();i != oscillatorStoreIonisation->end();i++) |
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94 | { |
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95 | G4PenelopeOscillatorTable* table = i->second; |
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96 | if (table) |
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97 | { |
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98 | for (size_t k=0;k<table->size();k++) //clean individual oscillators |
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99 | { |
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100 | if ((*table)[k]) |
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101 | delete ((*table)[k]); |
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102 | } |
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103 | delete table; |
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104 | } |
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105 | } |
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106 | delete oscillatorStoreIonisation; |
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107 | |
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108 | //Clean up OscillatorStoreCompton |
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109 | for (i=oscillatorStoreCompton->begin();i != oscillatorStoreCompton->end();i++) |
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110 | { |
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111 | G4PenelopeOscillatorTable* table = i->second; |
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112 | if (table) |
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113 | { |
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114 | for (size_t k=0;k<table->size();k++) //clean individual oscillators |
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115 | { |
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116 | if ((*table)[k]) |
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117 | delete ((*table)[k]); |
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118 | } |
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119 | delete table; |
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120 | } |
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121 | } |
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122 | delete oscillatorStoreCompton; |
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123 | |
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124 | if (atomicMass) delete atomicMass; |
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125 | if (atomicNumber) delete atomicNumber; |
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126 | if (excitationEnergy) delete excitationEnergy; |
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127 | if (plasmaSquared) delete plasmaSquared; |
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128 | if (atomsPerMolecule) delete atomsPerMolecule; |
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129 | |
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130 | } |
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131 | |
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132 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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133 | |
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134 | void G4PenelopeOscillatorManager::Dump(const G4Material* material) |
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135 | { |
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136 | G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material); |
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137 | if (!theTable) |
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138 | { |
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139 | G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl; |
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140 | G4cout << "Problem in retrieving the Ionisation Oscillator Table for " << material->GetName() << G4endl; |
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141 | return; |
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142 | } |
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143 | G4cout << "*********************************************************************" << G4endl; |
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144 | G4cout << " Penelope Oscillator Table Ionisation for " << material->GetName() << G4endl; |
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145 | G4cout << "*********************************************************************" << G4endl; |
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146 | G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl; |
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147 | G4cout << "*********************************************************************" << G4endl; |
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148 | if (theTable->size() < 10) |
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149 | for (size_t k=0;k<theTable->size();k++) |
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150 | { |
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151 | G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() << |
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152 | " Shell Flag = " << (*theTable)[k]->GetShellFlag() << |
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153 | " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl; |
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154 | G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl; |
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155 | G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl; |
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156 | G4cout << "Resonance energy = " << (*theTable)[k]->GetResonanceEnergy()/eV << " eV" << G4endl; |
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157 | G4cout << "Cufoff resonance energy = " << |
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158 | (*theTable)[k]->GetCutoffRecoilResonantEnergy()/eV << " eV" << G4endl; |
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159 | G4cout << "*********************************************************************" << G4endl; |
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160 | } |
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161 | for (size_t k=0;k<theTable->size();k++) |
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162 | { |
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163 | G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " << |
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164 | (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetResonanceEnergy()/eV << " " << |
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165 | (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " << |
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166 | (*theTable)[k]->GetParentShellID() << G4endl; |
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167 | } |
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168 | G4cout << "*********************************************************************" << G4endl; |
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169 | |
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170 | |
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171 | //Compton table |
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172 | theTable = GetOscillatorTableCompton(material); |
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173 | if (!theTable) |
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174 | { |
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175 | G4cout << " G4PenelopeOscillatorManager::Dump " << G4endl; |
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176 | G4cout << "Problem in retrieving the Compton Oscillator Table for " << material->GetName() << G4endl; |
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177 | return; |
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178 | } |
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179 | G4cout << "*********************************************************************" << G4endl; |
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180 | G4cout << " Penelope Oscillator Table Compton for " << material->GetName() << G4endl; |
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181 | G4cout << "*********************************************************************" << G4endl; |
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182 | G4cout << "The table contains " << theTable->size() << " oscillators " << G4endl; |
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183 | G4cout << "*********************************************************************" << G4endl; |
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184 | if (theTable->size() < 10) |
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185 | for (size_t k=0;k<theTable->size();k++) |
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186 | { |
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187 | G4cout << "Oscillator # " << k << " Z = " << (*theTable)[k]->GetParentZ() << |
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188 | " Shell Flag = " << (*theTable)[k]->GetShellFlag() << |
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189 | " Parent shell ID = " << (*theTable)[k]->GetParentShellID() << G4endl; |
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190 | G4cout << "Compton index = " << (*theTable)[k]->GetHartreeFactor() << G4endl; |
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191 | G4cout << "Ionisation energy = " << (*theTable)[k]->GetIonisationEnergy()/eV << " eV" << G4endl; |
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192 | G4cout << "Occupation number = " << (*theTable)[k]->GetOscillatorStrength() << G4endl; |
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193 | G4cout << "*********************************************************************" << G4endl; |
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194 | } |
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195 | for (size_t k=0;k<theTable->size();k++) |
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196 | { |
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197 | G4cout << k << " " << (*theTable)[k]->GetOscillatorStrength() << " " << |
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198 | (*theTable)[k]->GetIonisationEnergy()/eV << " " << (*theTable)[k]->GetHartreeFactor() << " " << |
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199 | (*theTable)[k]->GetParentZ() << " " << (*theTable)[k]->GetShellFlag() << " " << |
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200 | (*theTable)[k]->GetParentShellID() << G4endl; |
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201 | } |
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202 | G4cout << "*********************************************************************" << G4endl; |
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203 | |
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204 | |
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205 | //just to test it |
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206 | //Clear(); |
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207 | |
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208 | return; |
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209 | } |
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210 | |
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211 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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212 | |
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213 | void G4PenelopeOscillatorManager::CheckForTablesCreated() |
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214 | { |
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215 | //Tables should be created at the same time, since they are both filled |
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216 | //simultaneously |
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217 | if (!oscillatorStoreIonisation) |
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218 | { |
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219 | oscillatorStoreIonisation = new std::map<const G4Material*,G4PenelopeOscillatorTable*>; |
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220 | if (!fReadElementData) |
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221 | ReadElementData(); |
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222 | if (!oscillatorStoreIonisation) |
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223 | { |
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224 | //It should be ok now |
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225 | G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableIonisation() " << G4endl; |
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226 | G4cout << "Problem in allocating the Oscillator Store for Ionisation" << G4endl; |
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227 | G4cout << "Abort execution" << G4endl; |
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228 | G4Exception(); |
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229 | } |
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230 | } |
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231 | |
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232 | if (!oscillatorStoreCompton) |
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233 | { |
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234 | oscillatorStoreCompton = new std::map<const G4Material*,G4PenelopeOscillatorTable*>; |
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235 | if (!fReadElementData) |
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236 | ReadElementData(); |
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237 | if (!oscillatorStoreCompton) |
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238 | { |
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239 | //It should be ok now |
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240 | G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableCompton() " << G4endl; |
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241 | G4cout << "Problem in allocating the Oscillator Store for Compton" << G4endl; |
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242 | G4cout << "Abort execution" << G4endl; |
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243 | G4Exception(); |
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244 | } |
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245 | } |
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246 | |
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247 | if (!atomicNumber) |
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248 | atomicNumber = new std::map<const G4Material*,G4double>; |
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249 | if (!atomicMass) |
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250 | atomicMass = new std::map<const G4Material*,G4double>; |
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251 | if (!excitationEnergy) |
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252 | excitationEnergy = new std::map<const G4Material*,G4double>; |
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253 | if (!plasmaSquared) |
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254 | plasmaSquared = new std::map<const G4Material*,G4double>; |
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255 | if (!atomsPerMolecule) |
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256 | atomsPerMolecule = new std::map<const G4Material*,G4double>; |
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257 | |
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258 | } |
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259 | |
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260 | |
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261 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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262 | |
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263 | G4double G4PenelopeOscillatorManager::GetTotalZ(const G4Material* mat) |
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264 | { |
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265 | // (1) First time, create oscillatorStores and read data |
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266 | CheckForTablesCreated(); |
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267 | |
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268 | // (2) Check if the material has been already included |
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269 | if (atomicNumber->count(mat)) |
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270 | return atomicNumber->find(mat)->second; |
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271 | |
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272 | // (3) If we are here, it means that we have to create the table for the material |
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273 | BuildOscillatorTable(mat); |
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274 | |
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275 | // (4) now, the oscillator store should be ok |
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276 | if (atomicNumber->count(mat)) |
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277 | return atomicNumber->find(mat)->second; |
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278 | else |
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279 | { |
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280 | G4cout << "G4PenelopeOscillatorManager::GetTotalZ() " << G4endl; |
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281 | G4cout << "Impossible to retrieve the total Z for " << mat->GetName() << G4endl; |
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282 | return 0; |
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283 | } |
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284 | } |
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285 | |
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286 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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287 | |
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288 | G4double G4PenelopeOscillatorManager::GetTotalA(const G4Material* mat) |
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289 | { |
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290 | // (1) First time, create oscillatorStores and read data |
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291 | CheckForTablesCreated(); |
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292 | |
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293 | // (2) Check if the material has been already included |
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294 | if (atomicMass->count(mat)) |
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295 | return atomicMass->find(mat)->second; |
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296 | |
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297 | // (3) If we are here, it means that we have to create the table for the material |
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298 | BuildOscillatorTable(mat); |
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299 | |
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300 | // (4) now, the oscillator store should be ok |
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301 | if (atomicMass->count(mat)) |
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302 | return atomicMass->find(mat)->second; |
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303 | else |
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304 | { |
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305 | G4cout << "G4PenelopeOscillatorManager::GetTotalA() " << G4endl; |
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306 | G4cout << "Impossible to retrieve the total A for " << mat->GetName() << G4endl; |
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307 | return 0; |
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308 | } |
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309 | } |
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310 | |
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311 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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312 | |
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313 | G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableIonisation(const G4Material* mat) |
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314 | { |
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315 | // (1) First time, create oscillatorStores and read data |
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316 | CheckForTablesCreated(); |
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317 | |
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318 | // (2) Check if the material has been already included |
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319 | if (oscillatorStoreIonisation->count(mat)) |
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320 | { |
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321 | //Ok, it exists |
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322 | return oscillatorStoreIonisation->find(mat)->second; |
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323 | } |
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324 | |
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325 | // (3) If we are here, it means that we have to create the table for the material |
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326 | BuildOscillatorTable(mat); |
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327 | |
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328 | // (4) now, the oscillator store should be ok |
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329 | if (oscillatorStoreIonisation->count(mat)) |
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330 | return oscillatorStoreIonisation->find(mat)->second; |
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331 | else |
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332 | { |
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333 | G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableIonisation() " << G4endl; |
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334 | G4cout << "Impossible to create ionisation oscillator table for " << mat->GetName() << G4endl; |
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335 | return NULL; |
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336 | } |
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337 | } |
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338 | |
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339 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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340 | |
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341 | G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorIonisation(const G4Material* material, |
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342 | G4int index) |
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343 | { |
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344 | G4PenelopeOscillatorTable* theTable = GetOscillatorTableIonisation(material); |
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345 | if (((size_t)index) < theTable->size()) |
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346 | return (*theTable)[index]; |
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347 | else |
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348 | { |
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349 | G4cout << "WARNING: Ionisation table for material " << material->GetName() << " has " << |
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350 | theTable->size() << " oscillators" << G4endl; |
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351 | G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl; |
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352 | G4cout << "Returning null pointer" << G4endl; |
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353 | return NULL; |
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354 | } |
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355 | } |
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356 | |
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357 | |
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358 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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359 | |
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360 | G4PenelopeOscillatorTable* G4PenelopeOscillatorManager::GetOscillatorTableCompton(const G4Material* mat) |
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361 | { |
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362 | // (1) First time, create oscillatorStore and read data |
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363 | CheckForTablesCreated(); |
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364 | |
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365 | // (2) Check if the material has been already included |
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366 | if (oscillatorStoreCompton->count(mat)) |
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367 | { |
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368 | //Ok, it exists |
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369 | return oscillatorStoreCompton->find(mat)->second; |
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370 | } |
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371 | |
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372 | // (3) If we are here, it means that we have to create the table for the material |
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373 | BuildOscillatorTable(mat); |
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374 | |
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375 | // (4) now, the oscillator store should be ok |
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376 | if (oscillatorStoreCompton->count(mat)) |
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377 | return oscillatorStoreCompton->find(mat)->second; |
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378 | else |
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379 | { |
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380 | G4cout << "G4PenelopeOscillatorManager::GetOscillatorTableCompton() " << G4endl; |
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381 | G4cout << "Impossible to create Compton oscillator table for " << mat->GetName() << G4endl; |
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382 | return NULL; |
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383 | } |
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384 | } |
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385 | |
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386 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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387 | |
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388 | G4PenelopeOscillator* G4PenelopeOscillatorManager::GetOscillatorCompton(const G4Material* material, |
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389 | G4int index) |
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390 | { |
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391 | G4PenelopeOscillatorTable* theTable = GetOscillatorTableCompton(material); |
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392 | if (((size_t)index) < theTable->size()) |
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393 | return (*theTable)[index]; |
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394 | else |
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395 | { |
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396 | G4cout << "WARNING: Compton table for material " << material->GetName() << " has " << |
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397 | theTable->size() << " oscillators" << G4endl; |
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398 | G4cout << "Oscillator #" << index << " cannot be retrieved" << G4endl; |
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399 | G4cout << "Returning null pointer" << G4endl; |
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400 | return NULL; |
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401 | } |
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402 | } |
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403 | |
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404 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
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405 | |
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406 | void G4PenelopeOscillatorManager::BuildOscillatorTable(const G4Material* material) |
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407 | { |
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408 | //THIS CORRESPONDS TO THE ROUTINE PEMATW of PENELOPE |
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409 | |
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410 | G4double meanAtomExcitationEnergy[99] = {19.2*eV, 41.8*eV, 40.0*eV, 63.7*eV, 76.0*eV, 81.0*eV, |
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411 | 82.0*eV, 95.0*eV,115.0*eV,137.0*eV,149.0*eV,156.0*eV, |
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412 | 166.0*eV, |
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413 | 173.0*eV,173.0*eV,180.0*eV,174.0*eV,188.0*eV,190.0*eV,191.0*eV, |
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414 | 216.0*eV,233.0*eV,245.0*eV,257.0*eV,272.0*eV,286.0*eV,297.0*eV, |
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415 | 311.0*eV,322.0*eV,330.0*eV,334.0*eV,350.0*eV,347.0*eV,348.0*eV, |
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416 | 343.0*eV,352.0*eV,363.0*eV,366.0*eV,379.0*eV,393.0*eV,417.0*eV, |
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417 | 424.0*eV,428.0*eV,441.0*eV,449.0*eV,470.0*eV,470.0*eV,469.0*eV, |
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418 | 488.0*eV,488.0*eV,487.0*eV,485.0*eV,491.0*eV,482.0*eV,488.0*eV, |
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419 | 491.0*eV,501.0*eV,523.0*eV,535.0*eV,546.0*eV,560.0*eV,574.0*eV, |
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420 | 580.0*eV,591.0*eV,614.0*eV,628.0*eV,650.0*eV,658.0*eV,674.0*eV, |
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421 | 684.0*eV,694.0*eV,705.0*eV,718.0*eV,727.0*eV,736.0*eV,746.0*eV, |
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422 | 757.0*eV,790.0*eV,790.0*eV,800.0*eV,810.0*eV,823.0*eV,823.0*eV, |
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423 | 830.0*eV,825.0*eV,794.0*eV,827.0*eV,826.0*eV,841.0*eV,847.0*eV, |
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424 | 878.0*eV,890.0*eV,902.0*eV,921.0*eV,934.0*eV,939.0*eV,952.0*eV, |
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425 | 966.0*eV,980.0*eV}; |
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426 | |
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427 | if (verbosityLevel > 0) |
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428 | G4cout << "Going to build Oscillator Table for " << material->GetName() << G4endl; |
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429 | |
---|
430 | G4int nElements = material->GetNumberOfElements(); |
---|
431 | const G4ElementVector* elementVector = material->GetElementVector(); |
---|
432 | |
---|
433 | |
---|
434 | //At the moment, there's no way in Geant4 to know if a material |
---|
435 | //is defined with atom numbers or fraction of weigth |
---|
436 | const G4double* fractionVector = material->GetFractionVector(); |
---|
437 | |
---|
438 | |
---|
439 | //Take always the composition by fraction of mass. For the composition by |
---|
440 | //atoms: it is calculated by Geant4 but with some rounding to integers |
---|
441 | G4double totalZ = 0; |
---|
442 | G4double totalMolecularWeight = 0; |
---|
443 | G4double meanExcitationEnergy = 0; |
---|
444 | |
---|
445 | std::vector<G4double> *StechiometricFactors = new std::vector<G4double>; |
---|
446 | |
---|
447 | for (G4int i=0;i<nElements;i++) |
---|
448 | { |
---|
449 | //G4int iZ = (G4int) (*elementVector)[i]->GetZ(); |
---|
450 | G4double fraction = fractionVector[i]; |
---|
451 | G4double atomicWeigth = (*elementVector)[i]->GetA()/(g/mole); |
---|
452 | StechiometricFactors->push_back(fraction/atomicWeigth); |
---|
453 | } |
---|
454 | //Find max |
---|
455 | G4double MaxStechiometricFactor = 0.; |
---|
456 | for (G4int i=0;i<nElements;i++) |
---|
457 | { |
---|
458 | if ((*StechiometricFactors)[i] > MaxStechiometricFactor) |
---|
459 | MaxStechiometricFactor = (*StechiometricFactors)[i]; |
---|
460 | } |
---|
461 | if (MaxStechiometricFactor<1e-16) |
---|
462 | { |
---|
463 | G4cout << "G4PenelopeOscillatorManager::BuildOscillatorTable" << G4endl; |
---|
464 | G4cout << "Problem with the mass composition of " << material->GetName() << G4endl; |
---|
465 | G4Exception(); |
---|
466 | } |
---|
467 | //Normalize |
---|
468 | for (G4int i=0;i<nElements;i++) |
---|
469 | (*StechiometricFactors)[i] /= MaxStechiometricFactor; |
---|
470 | |
---|
471 | // Equivalent atoms per molecule |
---|
472 | G4double theatomsPerMolecule = 0; |
---|
473 | for (G4int i=0;i<nElements;i++) |
---|
474 | theatomsPerMolecule += (*StechiometricFactors)[i]; |
---|
475 | G4double moleculeDensity = |
---|
476 | material->GetTotNbOfAtomsPerVolume()/theatomsPerMolecule; //molecules per unit volume |
---|
477 | |
---|
478 | |
---|
479 | if (verbosityLevel > 1) |
---|
480 | { |
---|
481 | for (size_t i=0;i<StechiometricFactors->size();i++) |
---|
482 | { |
---|
483 | G4cout << "Element " << (*elementVector)[i]->GetSymbol() << " (Z = " << |
---|
484 | (*elementVector)[i]->GetZ() << ") --> " << |
---|
485 | (*StechiometricFactors)[i] << " atoms/molecule " << G4endl; |
---|
486 | } |
---|
487 | } |
---|
488 | |
---|
489 | |
---|
490 | for (G4int i=0;i<nElements;i++) |
---|
491 | { |
---|
492 | G4int iZ = (G4int) (*elementVector)[i]->GetZ(); |
---|
493 | totalZ += iZ * (*StechiometricFactors)[i]; |
---|
494 | totalMolecularWeight += (*elementVector)[i]->GetA() * (*StechiometricFactors)[i]; |
---|
495 | meanExcitationEnergy += iZ*std::log(meanAtomExcitationEnergy[iZ-1])*(*StechiometricFactors)[i]; |
---|
496 | /* |
---|
497 | G4cout << iZ << " " << (*StechiometricFactors)[i] << " " << totalZ << " " << |
---|
498 | totalMolecularWeight/(g/mole) << " " << meanExcitationEnergy << " " << |
---|
499 | meanAtomExcitationEnergy[iZ-1]/eV << |
---|
500 | G4endl; |
---|
501 | */ |
---|
502 | } |
---|
503 | meanExcitationEnergy = std::exp(meanExcitationEnergy/totalZ); |
---|
504 | |
---|
505 | atomicNumber->insert(std::make_pair(material,totalZ)); |
---|
506 | atomicMass->insert(std::make_pair(material,totalMolecularWeight)); |
---|
507 | excitationEnergy->insert(std::make_pair(material,meanExcitationEnergy)); |
---|
508 | atomsPerMolecule->insert(std::make_pair(material,theatomsPerMolecule)); |
---|
509 | |
---|
510 | if (verbosityLevel > 1) |
---|
511 | { |
---|
512 | G4cout << "Calculated mean excitation energy for " << material->GetName() << |
---|
513 | " = " << meanExcitationEnergy/eV << " eV" << G4endl; |
---|
514 | } |
---|
515 | |
---|
516 | std::vector<G4PenelopeOscillator> *helper = new std::vector<G4PenelopeOscillator>; |
---|
517 | |
---|
518 | //First Oscillator: conduction band. Tentativaly assumed to consist of valence electrons (each |
---|
519 | //atom contributes a number of electrons equal to its lowest chemical valence) |
---|
520 | G4PenelopeOscillator newOsc; |
---|
521 | newOsc.SetOscillatorStrength(0.); |
---|
522 | newOsc.SetIonisationEnergy(0*eV); |
---|
523 | newOsc.SetHartreeFactor(0); |
---|
524 | newOsc.SetParentZ(0); |
---|
525 | newOsc.SetShellFlag(30); |
---|
526 | newOsc.SetParentShellID(30); //does not correspond to any "real" level |
---|
527 | helper->push_back(newOsc); |
---|
528 | |
---|
529 | //Load elements and oscillators |
---|
530 | for (G4int k=0;k<nElements;k++) |
---|
531 | { |
---|
532 | G4double Z = (*elementVector)[k]->GetZ(); |
---|
533 | G4bool finished = false; |
---|
534 | for (G4int i=0;i<2000 && !finished;i++) |
---|
535 | { |
---|
536 | /* |
---|
537 | elementData[0][i] = Z; |
---|
538 | elementData[1][i] = shellCode; |
---|
539 | elementData[2][i] = occupationNumber; |
---|
540 | elementData[3][i] = ionisationEnergy; |
---|
541 | elementData[4][i] = hartreeProfile; |
---|
542 | */ |
---|
543 | if (elementData[0][i] == Z) |
---|
544 | { |
---|
545 | G4int shellID = (G4int) elementData[1][i]; |
---|
546 | G4double occup = elementData[2][i]; |
---|
547 | if (shellID > 0) |
---|
548 | { |
---|
549 | if (std::fabs(occup) > 0) |
---|
550 | { |
---|
551 | G4PenelopeOscillator newOsc; |
---|
552 | newOsc.SetOscillatorStrength(std::fabs(occup)*(*StechiometricFactors)[k]); |
---|
553 | newOsc.SetIonisationEnergy(elementData[3][i]); |
---|
554 | newOsc.SetHartreeFactor(elementData[4][i]/fine_structure_const); |
---|
555 | newOsc.SetParentZ(elementData[0][i]); |
---|
556 | //keep track of the origianl shell level |
---|
557 | newOsc.SetParentShellID((G4int)elementData[1][i]); |
---|
558 | //register only K, L and M shells. Outer shells all grouped with |
---|
559 | //shellIndex = 30 |
---|
560 | if (elementData[0][i] > 6 && elementData[1][i] < 10) |
---|
561 | newOsc.SetShellFlag(((G4int)elementData[1][i])); |
---|
562 | else |
---|
563 | newOsc.SetShellFlag(30); |
---|
564 | helper->push_back(newOsc); |
---|
565 | if (occup < 0) |
---|
566 | { |
---|
567 | G4double ff = (*helper)[0].GetOscillatorStrength(); |
---|
568 | ff += std::fabs(occup)*(*StechiometricFactors)[k]; |
---|
569 | (*helper)[0].SetOscillatorStrength(ff); |
---|
570 | } |
---|
571 | } |
---|
572 | } |
---|
573 | |
---|
574 | } |
---|
575 | if ( elementData[0][i] > Z) |
---|
576 | finished = true; |
---|
577 | } |
---|
578 | } |
---|
579 | |
---|
580 | delete StechiometricFactors; |
---|
581 | |
---|
582 | //NOW: sort oscillators according to increasing ionisation energy |
---|
583 | //Notice: it works because helper is a vector of _object_, not a |
---|
584 | //vector to _pointers_ |
---|
585 | std::sort(helper->begin(),helper->end()); |
---|
586 | |
---|
587 | // Plasma energy and conduction band excitation |
---|
588 | G4double RydbergEnergy = 13.60569*eV; |
---|
589 | G4double Omega = std::sqrt(4*pi*moleculeDensity*totalZ*Bohr_radius)*Bohr_radius*2.0*RydbergEnergy; |
---|
590 | G4double conductionStrength = (*helper)[0].GetOscillatorStrength(); |
---|
591 | G4double plasmaEnergy = Omega*std::sqrt(conductionStrength/totalZ); |
---|
592 | |
---|
593 | plasmaSquared->insert(std::make_pair(material,Omega*Omega)); |
---|
594 | |
---|
595 | G4bool isAConductor = false; |
---|
596 | G4int nullOsc = 0; |
---|
597 | |
---|
598 | if (verbosityLevel > 1) |
---|
599 | { |
---|
600 | G4cout << "Estimated oscillator strenght and energy of plasmon: " << |
---|
601 | conductionStrength << " and " << plasmaEnergy/eV << " eV" << G4endl; |
---|
602 | } |
---|
603 | |
---|
604 | if (conductionStrength < 0.5 || plasmaEnergy<1.0*eV) //this is an insulator |
---|
605 | { |
---|
606 | //remove conduction band oscillator |
---|
607 | helper->erase(helper->begin()); |
---|
608 | } |
---|
609 | else //this is a conductor, Outer shells moved to conduction band |
---|
610 | { |
---|
611 | isAConductor = true; |
---|
612 | //copy the conduction strenght.. The number is going to change. |
---|
613 | G4double conductionStrengthCopy = conductionStrength; |
---|
614 | G4bool quit = false; |
---|
615 | for (size_t i = 1; i<helper->size() && !quit ;i++) |
---|
616 | { |
---|
617 | G4double oscStre = (*helper)[i].GetOscillatorStrength(); |
---|
618 | //loop is repeated over here |
---|
619 | if (oscStre < conductionStrength) |
---|
620 | { |
---|
621 | conductionStrengthCopy = conductionStrengthCopy-oscStre; |
---|
622 | (*helper)[i].SetOscillatorStrength(0.); |
---|
623 | nullOsc++; |
---|
624 | } |
---|
625 | else //this is passed only once - no goto - |
---|
626 | { |
---|
627 | quit = true; |
---|
628 | (*helper)[i].SetOscillatorStrength(oscStre-conductionStrengthCopy); |
---|
629 | if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12) |
---|
630 | { |
---|
631 | conductionStrength += (*helper)[i].GetOscillatorStrength(); |
---|
632 | (*helper)[i].SetOscillatorStrength(0.); |
---|
633 | nullOsc++; |
---|
634 | } |
---|
635 | } |
---|
636 | } |
---|
637 | |
---|
638 | //Update conduction band |
---|
639 | (*helper)[0].SetOscillatorStrength(conductionStrength); |
---|
640 | (*helper)[0].SetIonisationEnergy(0.); |
---|
641 | (*helper)[0].SetResonanceEnergy(plasmaEnergy); |
---|
642 | G4double hartree = 0.75/std::sqrt(3.0*pi*pi*moleculeDensity* |
---|
643 | Bohr_radius*Bohr_radius*Bohr_radius*conductionStrength); |
---|
644 | (*helper)[0].SetHartreeFactor(hartree/fine_structure_const); |
---|
645 | } |
---|
646 | |
---|
647 | //Check f-sum rule |
---|
648 | G4double sum = 0; |
---|
649 | for (size_t i=0;i<helper->size();i++) |
---|
650 | { |
---|
651 | sum += (*helper)[i].GetOscillatorStrength(); |
---|
652 | } |
---|
653 | if (std::fabs(sum-totalZ) > (1e-6*totalZ)) |
---|
654 | { |
---|
655 | G4cout << "G4PenelopeOscillatorManager - Inconsistent oscillator data " << G4endl; |
---|
656 | G4cout << sum << " " << totalZ << G4endl; |
---|
657 | G4Exception(); |
---|
658 | } |
---|
659 | if (std::fabs(sum-totalZ) > (1e-12*totalZ)) |
---|
660 | { |
---|
661 | G4double fact = totalZ/sum; |
---|
662 | for (size_t i=0;i<helper->size();i++) |
---|
663 | { |
---|
664 | G4double ff = (*helper)[i].GetOscillatorStrength()*fact; |
---|
665 | (*helper)[i].SetOscillatorStrength(ff); |
---|
666 | } |
---|
667 | } |
---|
668 | |
---|
669 | //Remove null items |
---|
670 | for (G4int k=0;k<nullOsc;k++) |
---|
671 | { |
---|
672 | G4bool exit=false; |
---|
673 | for (size_t i=0;i<helper->size() && !exit;i++) |
---|
674 | { |
---|
675 | if (std::fabs((*helper)[i].GetOscillatorStrength()) < 1e-12) |
---|
676 | { |
---|
677 | helper->erase(helper->begin()+i); |
---|
678 | exit = true; |
---|
679 | } |
---|
680 | } |
---|
681 | } |
---|
682 | |
---|
683 | |
---|
684 | //Sternheimer's adjustment factor |
---|
685 | G4double adjustmentFactor = 0; |
---|
686 | if (helper->size() > 1) |
---|
687 | { |
---|
688 | G4double TST = totalZ*std::log(meanExcitationEnergy/eV); |
---|
689 | G4double AALow = 0.5; |
---|
690 | G4double AAHigh = 10.; |
---|
691 | do |
---|
692 | { |
---|
693 | adjustmentFactor = (AALow+AAHigh)*0.5; |
---|
694 | G4double sum = 0; |
---|
695 | for (size_t i=0;i<helper->size();i++) |
---|
696 | { |
---|
697 | if (i == 0 && isAConductor) |
---|
698 | { |
---|
699 | G4double resEne = (*helper)[i].GetResonanceEnergy(); |
---|
700 | sum += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV); |
---|
701 | } |
---|
702 | else |
---|
703 | { |
---|
704 | G4double ionEne = (*helper)[i].GetIonisationEnergy(); |
---|
705 | G4double oscStre = (*helper)[i].GetOscillatorStrength(); |
---|
706 | G4double WI2 = (adjustmentFactor*adjustmentFactor*ionEne*ionEne) + |
---|
707 | 2./3.*(oscStre/totalZ)*Omega*Omega; |
---|
708 | G4double resEne = std::sqrt(WI2); |
---|
709 | (*helper)[i].SetResonanceEnergy(resEne); |
---|
710 | sum += (*helper)[i].GetOscillatorStrength()*std::log(resEne/eV); |
---|
711 | } |
---|
712 | } |
---|
713 | if (sum < TST) |
---|
714 | AALow = adjustmentFactor; |
---|
715 | else |
---|
716 | AAHigh = adjustmentFactor; |
---|
717 | }while((AAHigh-AALow)>(1e-14*adjustmentFactor)); |
---|
718 | } |
---|
719 | else |
---|
720 | { |
---|
721 | G4double ionEne = (*helper)[0].GetIonisationEnergy(); |
---|
722 | (*helper)[0].SetIonisationEnergy(std::fabs(ionEne)); |
---|
723 | (*helper)[0].SetResonanceEnergy(meanExcitationEnergy); |
---|
724 | } |
---|
725 | if (verbosityLevel > 1) |
---|
726 | { |
---|
727 | G4cout << "Sternheimer's adjustment factor: " << adjustmentFactor << G4endl; |
---|
728 | } |
---|
729 | |
---|
730 | //Check again for data consistency |
---|
731 | G4double xcheck = (*helper)[0].GetOscillatorStrength()*std::log((*helper)[0].GetResonanceEnergy()); |
---|
732 | G4double TST = (*helper)[0].GetOscillatorStrength(); |
---|
733 | for (size_t i=1;i<helper->size();i++) |
---|
734 | { |
---|
735 | xcheck += (*helper)[i].GetOscillatorStrength()*std::log((*helper)[i].GetResonanceEnergy()); |
---|
736 | TST += (*helper)[i].GetOscillatorStrength(); |
---|
737 | } |
---|
738 | if (std::fabs(TST-totalZ)>1e-8*totalZ) |
---|
739 | { |
---|
740 | G4cout << "G4PenelopeOscillatorManager - Inconsistent oscillator data " << G4endl; |
---|
741 | G4cout << TST << " " << totalZ << G4endl; |
---|
742 | G4Exception(); |
---|
743 | } |
---|
744 | xcheck = std::exp(xcheck/totalZ); |
---|
745 | if (std::fabs(xcheck-meanExcitationEnergy) > 1e-8*meanExcitationEnergy) |
---|
746 | { |
---|
747 | G4cout << "G4PenelopeOscillatorManager - Error in Sterheimer factor calculation " << G4endl; |
---|
748 | G4cout << xcheck/eV << " " << meanExcitationEnergy/eV << G4endl; |
---|
749 | G4Exception(); |
---|
750 | } |
---|
751 | |
---|
752 | //Selection of the lowest ionisation energy for inner shells. Only the K, L and M shells with |
---|
753 | //ionisation energy less than the N1 shell of the heaviest element in the material are considered as |
---|
754 | //inner shells. As a results, the inner/outer shell character of an atomic shell depends on the |
---|
755 | //composition of the material. |
---|
756 | G4double Zmax = 0; |
---|
757 | for (G4int k=0;k<nElements;k++) |
---|
758 | { |
---|
759 | G4double Z = (*elementVector)[k]->GetZ(); |
---|
760 | if (Z>Zmax) Zmax = Z; |
---|
761 | } |
---|
762 | //Find N1 level of the heaviest element (if any). |
---|
763 | G4bool found = false; |
---|
764 | G4double cutEnergy = 50*eV; |
---|
765 | for (size_t i=0;i<helper->size() && !found;i++) |
---|
766 | { |
---|
767 | G4double Z = (*helper)[i].GetParentZ(); |
---|
768 | G4int shID = (*helper)[i].GetParentShellID(); //look for the N1 level |
---|
769 | if (shID == 10 && Z == Zmax) |
---|
770 | { |
---|
771 | found = true; |
---|
772 | if ((*helper)[i].GetIonisationEnergy() > cutEnergy) |
---|
773 | cutEnergy = (*helper)[i].GetIonisationEnergy(); |
---|
774 | } |
---|
775 | } |
---|
776 | //Make that cutEnergy cannot be higher than 250 eV, namely the fluorescence level by |
---|
777 | //Geant4 |
---|
778 | G4double lowEnergyLimitForFluorescence = 250*eV; |
---|
779 | cutEnergy = std::min(cutEnergy,lowEnergyLimitForFluorescence); |
---|
780 | |
---|
781 | if (verbosityLevel > 1) |
---|
782 | G4cout << "Cutoff energy: " << cutEnergy/eV << " eV" << G4endl; |
---|
783 | |
---|
784 | // |
---|
785 | //Copy helper in the oscillatorTable for Ionisation |
---|
786 | // |
---|
787 | //Oscillator table Ionisation for the material |
---|
788 | G4PenelopeOscillatorTable* theTable = new G4PenelopeOscillatorTable(); //vector of oscillator |
---|
789 | G4PenelopeOscillatorResEnergyComparator comparator; |
---|
790 | std::sort(helper->begin(),helper->end(),comparator); |
---|
791 | |
---|
792 | //COPY THE HELPER (vector of object) to theTable (vector of Pointers). |
---|
793 | for (size_t i=0;i<helper->size();i++) |
---|
794 | { |
---|
795 | //copy content --> one may need it later (e.g. to fill an other table, with variations) |
---|
796 | G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]); |
---|
797 | theTable->push_back(theOsc); |
---|
798 | } |
---|
799 | |
---|
800 | //Oscillators of outer shells with resonance energies differing by a factor less than |
---|
801 | //Rgroup are grouped as a single oscillator |
---|
802 | G4double Rgroup = 1.05; |
---|
803 | size_t Nost = theTable->size(); |
---|
804 | |
---|
805 | size_t firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator |
---|
806 | G4bool loopAgain = false; |
---|
807 | G4int removedLevels = 0; |
---|
808 | do |
---|
809 | { |
---|
810 | loopAgain = false; |
---|
811 | if (Nost>firstIndex+1) |
---|
812 | { |
---|
813 | removedLevels = 0; |
---|
814 | for (size_t i=firstIndex;i<Nost-1;i++) |
---|
815 | { |
---|
816 | G4bool skipLoop = false; |
---|
817 | G4int shellFlag = (*theTable)[i]->GetShellFlag(); |
---|
818 | G4double ionEne = (*theTable)[i]->GetIonisationEnergy(); |
---|
819 | G4double resEne = (*theTable)[i]->GetResonanceEnergy(); |
---|
820 | G4double resEnePlus1 = (*theTable)[i+1]->GetResonanceEnergy(); |
---|
821 | G4double oscStre = (*theTable)[i]->GetOscillatorStrength(); |
---|
822 | G4double oscStrePlus1 = (*theTable)[i+1]->GetOscillatorStrength(); |
---|
823 | //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope |
---|
824 | if (ionEne>cutEnergy) //remove condition that shellFlag < 10! |
---|
825 | skipLoop = true; |
---|
826 | if (resEne<1.0*eV || resEnePlus1<1.0*eV) |
---|
827 | skipLoop = true; |
---|
828 | if (resEnePlus1 > Rgroup*resEne) |
---|
829 | skipLoop = true; |
---|
830 | if (!skipLoop) |
---|
831 | { |
---|
832 | G4double newRes = std::exp((oscStre*std::log(resEne)+ |
---|
833 | oscStrePlus1*std::log(resEnePlus1)) |
---|
834 | /(oscStre+oscStrePlus1)); |
---|
835 | (*theTable)[i]->SetResonanceEnergy(newRes); |
---|
836 | G4double newIon = (oscStre*ionEne+ |
---|
837 | oscStrePlus1*(*theTable)[i+1]->GetIonisationEnergy())/ |
---|
838 | (oscStre+oscStrePlus1); |
---|
839 | (*theTable)[i]->SetIonisationEnergy(newIon); |
---|
840 | G4double newStre = oscStre+oscStrePlus1; |
---|
841 | (*theTable)[i]->SetOscillatorStrength(newStre); |
---|
842 | G4double newHartree = (oscStre*(*theTable)[i]->GetHartreeFactor()+ |
---|
843 | oscStrePlus1*(*theTable)[i+1]->GetHartreeFactor())/ |
---|
844 | (oscStre+oscStrePlus1); |
---|
845 | (*theTable)[i]->SetHartreeFactor(newHartree); |
---|
846 | if ((*theTable)[i]->GetParentZ() != (*theTable)[i+1]->GetParentZ()) |
---|
847 | (*theTable)[i]->SetParentZ(0.); |
---|
848 | if (shellFlag < 10 || (*theTable)[i+1]->GetShellFlag() < 10) |
---|
849 | { |
---|
850 | G4int newFlag = std::min(shellFlag,(*theTable)[i+1]->GetShellFlag()); |
---|
851 | (*theTable)[i]->SetShellFlag(newFlag); |
---|
852 | } |
---|
853 | else |
---|
854 | (*theTable)[i]->SetShellFlag(30); |
---|
855 | //We've lost anyway the track of the original level |
---|
856 | (*theTable)[i]->SetParentShellID((*theTable)[i]->GetShellFlag()); |
---|
857 | |
---|
858 | if (i<Nost-2) |
---|
859 | { |
---|
860 | for (size_t ii=i+1;ii<Nost-1;ii++) |
---|
861 | (*theTable)[ii] = (*theTable)[ii+1]; |
---|
862 | } |
---|
863 | //G4cout << theTable->size() << G4endl; |
---|
864 | //theTable->erase(theTable->end()); |
---|
865 | theTable->erase(theTable->begin()+theTable->size()-1); //delete last element |
---|
866 | removedLevels++; |
---|
867 | } |
---|
868 | } |
---|
869 | } |
---|
870 | if (removedLevels) |
---|
871 | { |
---|
872 | Nost -= removedLevels; |
---|
873 | loopAgain = true; |
---|
874 | } |
---|
875 | if (Rgroup < 1.414213 || Nost > 64) |
---|
876 | { |
---|
877 | Rgroup = Rgroup*Rgroup; |
---|
878 | loopAgain = true; |
---|
879 | } |
---|
880 | }while(loopAgain); |
---|
881 | |
---|
882 | if (verbosityLevel > 1) |
---|
883 | { |
---|
884 | G4cout << "Final grouping factor for Ionisation: " << Rgroup << G4endl; |
---|
885 | } |
---|
886 | |
---|
887 | //Final Electron/Positron model parameters |
---|
888 | for (size_t i=0;i<theTable->size();i++) |
---|
889 | { |
---|
890 | //Set cutoff recoil energy for the resonant mode |
---|
891 | G4double ionEne = (*theTable)[i]->GetIonisationEnergy(); |
---|
892 | if (ionEne < 1e-3*eV) |
---|
893 | { |
---|
894 | G4double resEne = (*theTable)[i]->GetResonanceEnergy(); |
---|
895 | (*theTable)[i]->SetIonisationEnergy(0.*eV); |
---|
896 | (*theTable)[i]->SetCutoffRecoilResonantEnergy(resEne); |
---|
897 | } |
---|
898 | else |
---|
899 | (*theTable)[i]->SetCutoffRecoilResonantEnergy(ionEne); |
---|
900 | } |
---|
901 | |
---|
902 | //Last step |
---|
903 | oscillatorStoreIonisation->insert(std::make_pair(material,theTable)); |
---|
904 | |
---|
905 | |
---|
906 | /* |
---|
907 | SAME FOR COMPTON |
---|
908 | */ |
---|
909 | // |
---|
910 | //Copy helper in the oscillatorTable for Compton |
---|
911 | // |
---|
912 | //Oscillator table Ionisation for the material |
---|
913 | G4PenelopeOscillatorTable* theTableC = new G4PenelopeOscillatorTable(); //vector of oscillator |
---|
914 | //order by ionisation energy |
---|
915 | std::sort(helper->begin(),helper->end()); |
---|
916 | //COPY THE HELPER (vector of object) to theTable (vector of Pointers). |
---|
917 | for (size_t i=0;i<helper->size();i++) |
---|
918 | { |
---|
919 | //copy content --> one may need it later (e.g. to fill an other table, with variations) |
---|
920 | G4PenelopeOscillator* theOsc = new G4PenelopeOscillator((*helper)[i]); |
---|
921 | theTableC->push_back(theOsc); |
---|
922 | } |
---|
923 | //Oscillators of outer shells with resonance energies differing by a factor less than |
---|
924 | //Rgroup are grouped as a single oscillator |
---|
925 | Rgroup = 1.5; |
---|
926 | Nost = theTableC->size(); |
---|
927 | |
---|
928 | firstIndex = (isAConductor) ? 1 : 0; //for conductors, skip conduction oscillator |
---|
929 | loopAgain = false; |
---|
930 | removedLevels = 0; |
---|
931 | do |
---|
932 | { |
---|
933 | loopAgain = false; |
---|
934 | if (Nost>firstIndex+1) |
---|
935 | { |
---|
936 | removedLevels = 0; |
---|
937 | for (size_t i=firstIndex;i<Nost-1;i++) |
---|
938 | { |
---|
939 | G4bool skipLoop = false; |
---|
940 | //G4int shellFlag = (*theTableC)[i]->GetShellFlag(); |
---|
941 | G4double ionEne = (*theTableC)[i]->GetIonisationEnergy(); |
---|
942 | G4double ionEnePlus1 = (*theTableC)[i+1]->GetIonisationEnergy(); |
---|
943 | G4double oscStre = (*theTableC)[i]->GetOscillatorStrength(); |
---|
944 | G4double oscStrePlus1 = (*theTableC)[i+1]->GetOscillatorStrength(); |
---|
945 | //if (shellFlag < 10 && ionEne>cutEnergy) in Penelope |
---|
946 | if (ionEne>cutEnergy) |
---|
947 | skipLoop = true; |
---|
948 | if (ionEne<1.0*eV || ionEnePlus1<1.0*eV) |
---|
949 | skipLoop = true; |
---|
950 | if (ionEnePlus1 > Rgroup*ionEne) |
---|
951 | skipLoop = true; |
---|
952 | |
---|
953 | if (!skipLoop) |
---|
954 | { |
---|
955 | G4double newIon = (oscStre*ionEne+ |
---|
956 | oscStrePlus1*ionEnePlus1)/ |
---|
957 | (oscStre+oscStrePlus1); |
---|
958 | (*theTableC)[i]->SetIonisationEnergy(newIon); |
---|
959 | G4double newStre = oscStre+oscStrePlus1; |
---|
960 | (*theTableC)[i]->SetOscillatorStrength(newStre); |
---|
961 | G4double newHartree = (oscStre*(*theTableC)[i]->GetHartreeFactor()+ |
---|
962 | oscStrePlus1*(*theTableC)[i+1]->GetHartreeFactor())/ |
---|
963 | (oscStre+oscStrePlus1); |
---|
964 | (*theTableC)[i]->SetHartreeFactor(newHartree); |
---|
965 | if ((*theTableC)[i]->GetParentZ() != (*theTableC)[i+1]->GetParentZ()) |
---|
966 | (*theTableC)[i]->SetParentZ(0.); |
---|
967 | (*theTableC)[i]->SetShellFlag(30); |
---|
968 | (*theTableC)[i]->SetParentShellID((*theTableC)[i]->GetShellFlag()); |
---|
969 | |
---|
970 | if (i<Nost-2) |
---|
971 | { |
---|
972 | for (size_t ii=i+1;ii<Nost-1;ii++) |
---|
973 | (*theTableC)[ii] = (*theTableC)[ii+1]; |
---|
974 | } |
---|
975 | theTableC->erase(theTableC->begin()+theTableC->size()-1); //delete last element |
---|
976 | //theTableC->erase(theTableC->end()); //delete last element |
---|
977 | removedLevels++; |
---|
978 | } |
---|
979 | } |
---|
980 | } |
---|
981 | if (removedLevels) |
---|
982 | { |
---|
983 | Nost -= removedLevels; |
---|
984 | loopAgain = true; |
---|
985 | } |
---|
986 | if (Rgroup < 2.0 || Nost > 64) |
---|
987 | { |
---|
988 | Rgroup = Rgroup*Rgroup; |
---|
989 | loopAgain = true; |
---|
990 | } |
---|
991 | }while(loopAgain); |
---|
992 | |
---|
993 | |
---|
994 | if (verbosityLevel > 1) |
---|
995 | { |
---|
996 | G4cout << "Final grouping factor for Compton: " << Rgroup << G4endl; |
---|
997 | } |
---|
998 | |
---|
999 | //Last step |
---|
1000 | oscillatorStoreCompton->insert(std::make_pair(material,theTableC)); |
---|
1001 | |
---|
1002 | /* //TESTING PURPOSES |
---|
1003 | if (verbosityLevel > 1) |
---|
1004 | { |
---|
1005 | G4cout << "The table contains " << helper->size() << " oscillators " << G4endl; |
---|
1006 | for (size_t k=0;k<helper->size();k++) |
---|
1007 | { |
---|
1008 | G4cout << "Oscillator # " << k << G4endl; |
---|
1009 | G4cout << "Z = " << (*helper)[k].GetParentZ() << G4endl; |
---|
1010 | G4cout << "Shell Flag = " << (*helper)[k].GetShellFlag() << G4endl; |
---|
1011 | G4cout << "Compton index = " << (*helper)[k].GetHartreeFactor() << G4endl; |
---|
1012 | G4cout << "Ionisation energy = " << (*helper)[k].GetIonisationEnergy()/eV << " eV" << G4endl; |
---|
1013 | G4cout << "Occupation number = " << (*helper)[k].GetOscillatorStrength() << G4endl; |
---|
1014 | G4cout << "Resonance energy = " << (*helper)[k].GetResonanceEnergy()/eV << " eV" << G4endl; |
---|
1015 | } |
---|
1016 | |
---|
1017 | for (size_t k=0;k<helper->size();k++) |
---|
1018 | { |
---|
1019 | G4cout << k << " " << (*helper)[k].GetOscillatorStrength() << " " << |
---|
1020 | (*helper)[k].GetIonisationEnergy()/eV << " " << (*helper)[k].GetResonanceEnergy()/eV << " " << |
---|
1021 | (*helper)[k].GetParentZ() << " " << (*helper)[k].GetShellFlag() << " " << |
---|
1022 | (*helper)[k].GetHartreeFactor() << G4endl; |
---|
1023 | } |
---|
1024 | } |
---|
1025 | */ |
---|
1026 | |
---|
1027 | |
---|
1028 | //CLEAN UP theHelper and its content |
---|
1029 | delete helper; |
---|
1030 | if (verbosityLevel > 1) |
---|
1031 | Dump(material); |
---|
1032 | |
---|
1033 | return; |
---|
1034 | } |
---|
1035 | |
---|
1036 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
---|
1037 | |
---|
1038 | void G4PenelopeOscillatorManager::ReadElementData() |
---|
1039 | { |
---|
1040 | if (verbosityLevel > 0) |
---|
1041 | { |
---|
1042 | G4cout << "G4PenelopeOscillatorManager::ReadElementData()" << G4endl; |
---|
1043 | G4cout << "Going to read Element Data" << G4endl; |
---|
1044 | } |
---|
1045 | char* path = getenv("G4LEDATA"); |
---|
1046 | if (!path) |
---|
1047 | { |
---|
1048 | G4String excep = "G4PenelopeOscillatorManager - G4LEDATA environment variable not set!"; |
---|
1049 | G4Exception(excep); |
---|
1050 | return; |
---|
1051 | } |
---|
1052 | G4String pathString(path); |
---|
1053 | G4String pathFile = pathString + "/penelope/pdatconf.p08"; |
---|
1054 | std::ifstream file(pathFile); |
---|
1055 | |
---|
1056 | if (!file.is_open()) |
---|
1057 | { |
---|
1058 | G4String excep = "G4PenelopeOscillatorManager - data file " + pathFile + " not found!"; |
---|
1059 | G4Exception(excep); |
---|
1060 | } |
---|
1061 | //Read header (22 lines) |
---|
1062 | G4String theHeader; |
---|
1063 | for (G4int iline=0;iline<22;iline++) |
---|
1064 | getline(file,theHeader); |
---|
1065 | //Done |
---|
1066 | G4int Z=0; |
---|
1067 | G4int shellCode = 0; |
---|
1068 | G4String shellId = "NULL"; |
---|
1069 | G4int occupationNumber = 0; |
---|
1070 | G4double ionisationEnergy = 0.0*eV; |
---|
1071 | G4double hartreeProfile = 0.; |
---|
1072 | //Start reading data |
---|
1073 | for (G4int i=0;!file.eof();i++) |
---|
1074 | { |
---|
1075 | file >> Z >> shellCode >> shellId >> occupationNumber >> ionisationEnergy >> hartreeProfile; |
---|
1076 | if (Z>0 && i<2000) |
---|
1077 | { |
---|
1078 | elementData[0][i] = Z; |
---|
1079 | elementData[1][i] = shellCode; |
---|
1080 | elementData[2][i] = occupationNumber; |
---|
1081 | elementData[3][i] = ionisationEnergy*eV; |
---|
1082 | elementData[4][i] = hartreeProfile; |
---|
1083 | } |
---|
1084 | } |
---|
1085 | file.close(); |
---|
1086 | |
---|
1087 | if (verbosityLevel > 1) |
---|
1088 | { |
---|
1089 | G4cout << "G4PenelopeOscillatorManager::ReadElementData(): Data file read" << G4endl; |
---|
1090 | } |
---|
1091 | fReadElementData = true; |
---|
1092 | return; |
---|
1093 | |
---|
1094 | } |
---|
1095 | |
---|
1096 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
---|
1097 | G4double G4PenelopeOscillatorManager::GetMeanExcitationEnergy(const G4Material* mat) |
---|
1098 | { |
---|
1099 | // (1) First time, create oscillatorStores and read data |
---|
1100 | CheckForTablesCreated(); |
---|
1101 | |
---|
1102 | // (2) Check if the material has been already included |
---|
1103 | if (excitationEnergy->count(mat)) |
---|
1104 | return excitationEnergy->find(mat)->second; |
---|
1105 | |
---|
1106 | // (3) If we are here, it means that we have to create the table for the material |
---|
1107 | BuildOscillatorTable(mat); |
---|
1108 | |
---|
1109 | // (4) now, the oscillator store should be ok |
---|
1110 | if (excitationEnergy->count(mat)) |
---|
1111 | return excitationEnergy->find(mat)->second; |
---|
1112 | else |
---|
1113 | { |
---|
1114 | G4cout << "G4PenelopeOscillatorManager::GetMolecularExcitationEnergy() " << G4endl; |
---|
1115 | G4cout << "Impossible to retrieve the excitation energy for " << mat->GetName() << G4endl; |
---|
1116 | return 0; |
---|
1117 | } |
---|
1118 | } |
---|
1119 | |
---|
1120 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
---|
1121 | G4double G4PenelopeOscillatorManager::GetPlasmaEnergySquared(const G4Material* mat) |
---|
1122 | { |
---|
1123 | // (1) First time, create oscillatorStores and read data |
---|
1124 | CheckForTablesCreated(); |
---|
1125 | |
---|
1126 | // (2) Check if the material has been already included |
---|
1127 | if (plasmaSquared->count(mat)) |
---|
1128 | return plasmaSquared->find(mat)->second; |
---|
1129 | |
---|
1130 | // (3) If we are here, it means that we have to create the table for the material |
---|
1131 | BuildOscillatorTable(mat); |
---|
1132 | |
---|
1133 | // (4) now, the oscillator store should be ok |
---|
1134 | if (plasmaSquared->count(mat)) |
---|
1135 | return plasmaSquared->find(mat)->second; |
---|
1136 | else |
---|
1137 | { |
---|
1138 | G4cout << "G4PenelopeOscillatorManager::GetPlasmaEnergySquared() " << G4endl; |
---|
1139 | G4cout << "Impossible to retrieve the plasma energy for " << mat->GetName() << G4endl; |
---|
1140 | return 0; |
---|
1141 | } |
---|
1142 | } |
---|
1143 | |
---|
1144 | //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo.... |
---|
1145 | G4double G4PenelopeOscillatorManager::GetAtomsPerMolecule(const G4Material* mat) |
---|
1146 | { |
---|
1147 | // (1) First time, create oscillatorStores and read data |
---|
1148 | CheckForTablesCreated(); |
---|
1149 | |
---|
1150 | // (2) Check if the material has been already included |
---|
1151 | if (atomsPerMolecule->count(mat)) |
---|
1152 | return atomsPerMolecule->find(mat)->second; |
---|
1153 | |
---|
1154 | // (3) If we are here, it means that we have to create the table for the material |
---|
1155 | BuildOscillatorTable(mat); |
---|
1156 | |
---|
1157 | // (4) now, the oscillator store should be ok |
---|
1158 | if (atomsPerMolecule->count(mat)) |
---|
1159 | return atomsPerMolecule->find(mat)->second; |
---|
1160 | else |
---|
1161 | { |
---|
1162 | G4cout << "G4PenelopeOscillatorManager::GetAtomsPerMolecule() " << G4endl; |
---|
1163 | G4cout << "Impossible to retrieve the number of atoms per molecule for " |
---|
1164 | << mat->GetName() << G4endl; |
---|
1165 | return 0; |
---|
1166 | } |
---|
1167 | } |
---|