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26
27 #ifndef G4NistElementBuilder_h
28 #define G4NistElementBuilder_h 1
29
30 //---------------------------------------------------------------------------
31 //
32 // ClassName: G4NistElementBuilder
33 //
34 // Description: Utility class to hold and manipulate G4Elements defined from
35 // Nist data base
36 //
37 // Author: V.Ivanchenko 21.11.2004
38 //
39 // Modifications:
40 // 27.02.06 V.Ivanchenko Return m=0 if Z&N combination is out of NIST
41 // 27.02.06 V.Ivanchenko add GetAtomicMassAmu
42 // 17.10.06 V.Ivanchenko add GetAtomicMass and GetNistElementNames methods
43 // 02.05.07 V.Ivanchenko add GetNistFirstIsotopeN and GetNumberOfNistIsotopes
44 // 06.08.08 V.Ivanchenko add binding energy parameterisation and use isotope
45 // mass in G4 units
46 //
47 // Class Description:
48 //
49 // Element data from the NIST DB on Atomic Weights and Isotope Compositions
50 // http://physics.nist.gov/PhysRefData/Compositions/index.html
51 //
52
53 #include "G4Element.hh"
54 #include "globals.hh"
55
56 #include <CLHEP/Units/PhysicalConstants.h>
57
58 #include <vector>
59
60 const G4int maxNumElements = 108;
61 const G4int maxAbundance = 3500;
62
63 class G4NistElementBuilder
64 {
65 public:
66 explicit G4NistElementBuilder(G4int vb);
67 ~G4NistElementBuilder() = default;
68
69 // Find or build a G4Element by atomic number
70 inline G4Element* FindElement(G4int Z) const;
71 G4Element* FindOrBuildElement(G4int Z, G4bool buildIsotopes = true);
72
73 // Find or build a G4Element by symbol
74 G4Element* FindOrBuildElement(const G4String& symb, G4bool buildIsotopes = true);
75 // print element information
76 void PrintElement(G4int Z) const;
77
78 // Access to the vector of Geant4 predefined element names
79 const std::vector<G4String>& GetElementNames() const;
80
81 // Get atomic number by element symbol
82 G4int GetZ(const G4String& symb) const;
83
84 // Get atomic weight in atomic units by element symbol
85 G4double GetAtomicMassAmu(const G4String& symb) const;
86
87 // Get atomic weight in atomic units - mean mass in units of amu of an atom
88 // with electron shell for the natural isotope composition
89 inline G4double GetAtomicMassAmu(G4int Z) const;
90
91 // Get mass of isotope without electron shell in Geant4 energy units
92 inline G4double GetIsotopeMass(G4int Z, G4int N) const;
93
94 // Get mass in Geant4 energy units of an atom of a particular isotope
95 // with the electron shell
96 inline G4double GetAtomicMass(G4int Z, G4int N) const;
97
98 // Get total ionisation energy of an atom
99 inline G4double GetTotalElectronBindingEnergy(G4int Z) const;
100
101 // Get natural isotope abundance
102 inline G4double GetIsotopeAbundance(G4int Z, G4int N) const;
103
104 // Get N for the first natural isotope
105 inline G4int GetNistFirstIsotopeN(G4int Z) const;
106
107 // Get number of natural isotopes
108 inline G4int GetNumberOfNistIsotopes(G4int Z) const;
109
110 // Get max Z in the Geant4 element database
111 inline G4int GetMaxNumElements() const;
112
113 inline void SetVerbose(G4int);
114
115 private:
116 void Initialise();
117
118 // Add element parameters to internal G4 database:
119 // Z - atomic number, N - number of nucleons, A - atomic mass (amu),
120 // sigmaA - accuracy of mass in last digits, W - natural abundances (percent)
121 void AddElement(const G4String& symbol, G4int Z, G4int NumberOfIsotopes, const G4int& N,
122 const G4double& A, const G4double& sigmaA, const G4double& W);
123
124 // Build a G4Element from the G4 dataBase
125 G4Element* BuildElement(G4int Z);
126
127 private:
128 G4double atomicMass[maxNumElements]; // amu
129 G4double bindingEnergy[maxNumElements];
130 G4int nIsotopes[maxNumElements];
131 G4int nFirstIsotope[maxNumElements];
132 G4int idxIsotopes[maxNumElements];
133
134 G4int elmIndex[maxNumElements];
135
136 G4double massIsotopes[maxAbundance]; // G4 units
137 G4double sigMass[maxAbundance]; // G4 units
138 G4double relAbundance[maxAbundance];
139
140 G4int index;
141 G4int verbose;
142
143 std::vector<G4String> elmSymbol;
144 };
145
146 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
147
148 inline G4double G4NistElementBuilder::GetAtomicMassAmu(G4int Z) const
149 {
150 return (Z > 0 && Z < maxNumElements) ? atomicMass[Z] : 0.0;
151 }
152
153 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
154
155 inline G4double G4NistElementBuilder::GetIsotopeMass(G4int Z, G4int N) const
156 {
157 G4double mass = 0.0;
158 if (Z > 0 && Z < maxNumElements) {
159 G4int i = N - nFirstIsotope[Z];
160 if (i >= 0 && i < nIsotopes[Z]) {
161 mass = massIsotopes[i + idxIsotopes[Z]];
162 }
163 }
164 return mass;
165 }
166
167 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
168
169 inline G4double G4NistElementBuilder::GetAtomicMass(G4int Z, G4int N) const
170 {
171 G4double mass = 0.0;
172 if (Z > 0 && Z < maxNumElements) {
173 G4int i = N - nFirstIsotope[Z];
174 if (i >= 0 && i < nIsotopes[Z]) {
175 mass = massIsotopes[i + idxIsotopes[Z]] + Z * CLHEP::electron_mass_c2 - bindingEnergy[Z];
176 }
177 }
178 return mass;
179 }
180
181 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
182
183 inline G4double G4NistElementBuilder::GetTotalElectronBindingEnergy(G4int Z) const
184 {
185 return (Z > 0 && Z < maxNumElements) ? bindingEnergy[Z] : 0.0;
186 }
187
188 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
189
190 inline G4double G4NistElementBuilder::GetIsotopeAbundance(G4int Z, G4int N) const
191 {
192 G4double x = 0.0;
193 if (Z > 0 && Z < maxNumElements) {
194 G4int i = N - nFirstIsotope[Z];
195 if (i >= 0 && i < nIsotopes[Z]) {
196 x = relAbundance[i + idxIsotopes[Z]];
197 }
198 }
199 return x;
200 }
201
202 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
203
204 inline G4int G4NistElementBuilder::GetNistFirstIsotopeN(G4int Z) const
205 {
206 return (Z > 0 && Z < maxNumElements) ? nFirstIsotope[Z] : 0;
207 }
208
209 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
210
211 inline G4int G4NistElementBuilder::GetNumberOfNistIsotopes(G4int Z) const
212 {
213 return (Z > 0 && Z < maxNumElements) ? nIsotopes[Z] : 0;
214 }
215
216 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
217
218 inline const std::vector<G4String>& G4NistElementBuilder::GetElementNames() const
219 {
220 return elmSymbol;
221 }
222
223 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
224
225 inline G4int G4NistElementBuilder::GetMaxNumElements() const { return maxNumElements - 1; }
226
227 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
228
229 inline void G4NistElementBuilder::SetVerbose(G4int val) { verbose = val; }
230
231 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
232
233 inline G4Element* G4NistElementBuilder::FindElement(G4int Z) const
234 {
235 const G4ElementTable* theElementTable = G4Element::GetElementTable();
236 return (Z > 0 && Z < maxNumElements && elmIndex[Z] >= 0) ? (*theElementTable)[elmIndex[Z]]
237 : nullptr;
238 }
239
240 #endif
241