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25 // 25 //
26 // Authors: S. Meylan and C. Villagrasa (IRSN, 26 // Authors: S. Meylan and C. Villagrasa (IRSN, France)
27 // Models come from 27 // Models come from
28 // M. Bug et al, Rad. Phys and Chem. 130, 459- 28 // M. Bug et al, Rad. Phys and Chem. 130, 459-479 (2017)
29 // 29 //
30 30
31 #include "G4DNAPTBAugerModel.hh" 31 #include "G4DNAPTBAugerModel.hh"
32 #include "G4PhysicalConstants.hh" 32 #include "G4PhysicalConstants.hh"
33 #include "G4SystemOfUnits.hh" 33 #include "G4SystemOfUnits.hh"
34 #include "Randomize.hh" 34 #include "Randomize.hh"
35 #include "G4Electron.hh" 35 #include "G4Electron.hh"
36 36
37 #include "G4Material.hh" 37 #include "G4Material.hh"
38 38
39 using namespace std; 39 using namespace std;
40 40
41 G4DNAPTBAugerModel::G4DNAPTBAugerModel(const G 41 G4DNAPTBAugerModel::G4DNAPTBAugerModel(const G4String& modelAugerName): modelName(modelAugerName)
42 { 42 {
43 verboseLevel = 0; 43 verboseLevel = 0;
44 minElectronEnergy = 0.0; 44 minElectronEnergy = 0.0;
45 // To inform the user that the Auger model 45 // To inform the user that the Auger model is enabled
46 G4cout << modelName <<" is constructed" << 46 G4cout << modelName <<" is constructed" << G4endl;
47 } 47 }
48 48
49 G4DNAPTBAugerModel::~G4DNAPTBAugerModel() 49 G4DNAPTBAugerModel::~G4DNAPTBAugerModel()
50 { 50 {
51 if( verboseLevel>0 ) G4cout << modelName < 51 if( verboseLevel>0 ) G4cout << modelName <<" is deleted" << G4endl;
52 } 52 }
53 53
54 void G4DNAPTBAugerModel::Initialise() 54 void G4DNAPTBAugerModel::Initialise()
55 { 55 {
56 verboseLevel = 0; 56 verboseLevel = 0;
57 57
58 if( verboseLevel>0 ) 58 if( verboseLevel>0 )
59 { 59 {
60 G4cout << "PTB Auger model is initiali 60 G4cout << "PTB Auger model is initialised " << G4endl;
61 } 61 }
62 62
63 } 63 }
64 64
65 //....oooOO0OOooo........oooOO0OOooo........oo 65 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
66 66
67 void G4DNAPTBAugerModel::ComputeAugerEffect(st 67 void G4DNAPTBAugerModel::ComputeAugerEffect(std::vector<G4DynamicParticle*>* fvect, const G4String& materialNameIni, G4double bindingEnergy)
68 { 68 {
69 // Rename material if modified NIST materi 69 // Rename material if modified NIST material
70 // This is needed when material is obtaine 70 // This is needed when material is obtained from G4MaterialCutsCouple
71 G4String materialName = materialNameIni; 71 G4String materialName = materialNameIni;
72 if(materialName.find("_MODIFIED") != 0u){ 72 if(materialName.find("_MODIFIED") != 0u){
73 materialName = materialName.substr(0,m 73 materialName = materialName.substr(0,materialName.size()-9);
74 } 74 }
75 75
76 // check if there is a k-shell ionisation 76 // check if there is a k-shell ionisation and find the ionised atom
77 G4int atomId(0); 77 G4int atomId(0);
78 78
79 atomId = DetermineIonisedAtom(atomId, mate 79 atomId = DetermineIonisedAtom(atomId, materialName, bindingEnergy);
80 80
81 if(atomId!=0) 81 if(atomId!=0)
82 { 82 {
83 G4double kineticEnergy = CalculAugerEn 83 G4double kineticEnergy = CalculAugerEnergyFor(atomId);
84 84
85 if(kineticEnergy<0) 85 if(kineticEnergy<0)
86 { 86 {
87 G4cerr<<"************************* 87 G4cerr<<"**************************"<<G4endl;
88 G4cerr<<"FatalError. Auger kinetic 88 G4cerr<<"FatalError. Auger kineticEnergy: "<<kineticEnergy<<G4endl;
89 exit(EXIT_FAILURE); 89 exit(EXIT_FAILURE);
90 } 90 }
91 91
92 if(atomId==1 || atomId==2 || atomId==3 92 if(atomId==1 || atomId==2 || atomId==3)
93 { 93 {
94 GenerateAugerWithRandomDirection(f 94 GenerateAugerWithRandomDirection(fvect, kineticEnergy);
95 } 95 }
96 else if(atomId==4) 96 else if(atomId==4)
97 { 97 {
98 GenerateAugerWithRandomDirection(f 98 GenerateAugerWithRandomDirection(fvect, kineticEnergy);
99 GenerateAugerWithRandomDirection(f 99 GenerateAugerWithRandomDirection(fvect, kineticEnergy);
100 } 100 }
101 } 101 }
102 } 102 }
103 103
104 //....oooOO0OOooo........oooOO0OOooo........oo 104 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
105 105
106 G4int G4DNAPTBAugerModel::DetermineIonisedAtom 106 G4int G4DNAPTBAugerModel::DetermineIonisedAtom(G4int atomId, const G4String& materialName, G4double bindingEnergy)
107 { 107 {
108 if(materialName=="THF" || materialName=="b 108 if(materialName=="THF" || materialName=="backbone_THF"){
109 if(bindingEnergy==305.07){ 109 if(bindingEnergy==305.07){
110 atomId=1; //"carbon"; 110 atomId=1; //"carbon";
111 } 111 }
112 else if(bindingEnergy==557.94){ 112 else if(bindingEnergy==557.94){
113 atomId=2; //"oxygen"; 113 atomId=2; //"oxygen";
114 } 114 }
115 } 115 }
116 else if(materialName=="PY" || materialName 116 else if(materialName=="PY" || materialName=="PU"
117 || materialName=="cytosine_PY" || 117 || materialName=="cytosine_PY" || materialName=="thymine_PY"
118 || materialName=="adenine_PU" || m 118 || materialName=="adenine_PU" || materialName=="guanine_PU"
119 ) 119 )
120 { 120 {
121 if(bindingEnergy==307.52){ 121 if(bindingEnergy==307.52){
122 atomId=1; //"carbon"; 122 atomId=1; //"carbon";
123 } 123 }
124 else if(bindingEnergy==423.44){ 124 else if(bindingEnergy==423.44){
125 atomId=4; //"nitrogen"; 125 atomId=4; //"nitrogen";
126 } 126 }
127 } 127 }
128 else if(materialName=="TMP"|| materialName 128 else if(materialName=="TMP"|| materialName=="backbone_TMP"){
129 if(bindingEnergy==209.59 || bindingEne 129 if(bindingEnergy==209.59 || bindingEnergy==152.4)
130 atomId=3; //"carbonTMP"; 130 atomId=3; //"carbonTMP";
131 } 131 }
132 132
133 return atomId; 133 return atomId;
134 } 134 }
135 135
136 //....oooOO0OOooo........oooOO0OOooo........oo 136 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
137 137
138 G4double G4DNAPTBAugerModel::CalculAugerEnergy 138 G4double G4DNAPTBAugerModel::CalculAugerEnergyFor(G4int atomId)
139 { 139 {
140 G4double kineticEnergy; 140 G4double kineticEnergy;
141 141
142 if(atomId==2) // oxygen 142 if(atomId==2) // oxygen
143 { 143 {
144 kineticEnergy = 495*eV; 144 kineticEnergy = 495*eV;
145 } 145 }
146 else 146 else
147 { 147 {
148 G4double f1, f2, f3, g1, g2, Y; 148 G4double f1, f2, f3, g1, g2, Y;
149 149
150 Y = G4UniformRand(); 150 Y = G4UniformRand();
151 151
152 if(atomId == 1){ // carbon 152 if(atomId == 1){ // carbon
153 f1 = -7.331e-2; 153 f1 = -7.331e-2;
154 f2 = -3.306e-5; 154 f2 = -3.306e-5;
155 f3 = 2.433e0; 155 f3 = 2.433e0;
156 g1 = 4.838e-1; 156 g1 = 4.838e-1;
157 g2 = 3.886e0; 157 g2 = 3.886e0;
158 } 158 }
159 else if(atomId == 4){ // nitrogen 159 else if(atomId == 4){ // nitrogen
160 f1 = -7.518e-2; 160 f1 = -7.518e-2;
161 f2 = 1.178e-4; 161 f2 = 1.178e-4;
162 f3 = 2.600e0; 162 f3 = 2.600e0;
163 g1 = 4.639e-1; 163 g1 = 4.639e-1;
164 g2 = 3.770e0; 164 g2 = 3.770e0;
165 } 165 }
166 else// if(atomId == 3) // carbon_TMP 166 else// if(atomId == 3) // carbon_TMP
167 { 167 {
168 f1 = -5.700e-2; 168 f1 = -5.700e-2;
169 f2 = 1.200e-4; 169 f2 = 1.200e-4;
170 f3 = 2.425e0; 170 f3 = 2.425e0;
171 g1 = 5.200e-1; 171 g1 = 5.200e-1;
172 g2 = 2.560e0; 172 g2 = 2.560e0;
173 } 173 }
174 174
175 kineticEnergy = pow(10, f1*pow( abs( l 175 kineticEnergy = pow(10, f1*pow( abs( log10(Y) ) , g1) + f2*pow( abs( log10(Y) ) , g2) + f3 )*eV;
176 } 176 }
177 177
178 return kineticEnergy; 178 return kineticEnergy;
179 } 179 }
180 180
181 //....oooOO0OOooo........oooOO0OOooo........oo 181 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
182 182
183 void G4DNAPTBAugerModel::SetCutForAugerElectro 183 void G4DNAPTBAugerModel::SetCutForAugerElectrons(G4double cut)
184 { 184 {
185 minElectronEnergy = cut; 185 minElectronEnergy = cut;
186 } 186 }
187 187
188 //....oooOO0OOooo........oooOO0OOooo........oo 188 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
189 189
190 void G4DNAPTBAugerModel::GenerateAugerWithRand 190 void G4DNAPTBAugerModel::GenerateAugerWithRandomDirection(std::vector<G4DynamicParticle*>* fvect, G4double kineticEnergy)
191 { 191 {
192 // Isotropic angular distribution for th 192 // Isotropic angular distribution for the outcoming e-
193 G4double newcosTh = 1.-2.*G4UniformRand( 193 G4double newcosTh = 1.-2.*G4UniformRand();
194 G4double newsinTh = std::sqrt(1.-newcos 194 G4double newsinTh = std::sqrt(1.-newcosTh*newcosTh);
195 G4double newPhi = twopi*G4UniformRand(); 195 G4double newPhi = twopi*G4UniformRand();
196 196
197 G4double xDir = newsinTh*std::sin(newPh 197 G4double xDir = newsinTh*std::sin(newPhi);
198 G4double yDir = newsinTh*std::cos(newPhi 198 G4double yDir = newsinTh*std::cos(newPhi);
199 G4double zDir = newcosTh; 199 G4double zDir = newcosTh;
200 200
201 G4ThreeVector ElectronDirection(xDir,yDi 201 G4ThreeVector ElectronDirection(xDir,yDir,zDir);
202 202
203 // generation of new particle 203 // generation of new particle
204 auto dp = new G4DynamicParticle (G4Elec 204 auto dp = new G4DynamicParticle (G4Electron::Electron(), ElectronDirection, kineticEnergy) ;
205 fvect->push_back(dp); 205 fvect->push_back(dp);
206 } 206 }
207 207