G4NistElementBuilder.hh

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#ifndef G4NistElementBuilder_h
#define G4NistElementBuilder_h 1
 
//---------------------------------------------------------------------------
//
// ClassName:   G4NistElementBuilder
//
// Description: Utility class to hold and manipulate G4Elements defined from
//              Nist data base
//
// Author:      V.Ivanchenko 21.11.2004
//
// Modifications:
// 27.02.06 V.Ivanchenko Return m=0 if Z&N combination is out of NIST
// 27.02.06 V.Ivanchenko add GetAtomicMassAmu
// 17.10.06 V.Ivanchenko add GetAtomicMass and GetNistElementNames methods
// 02.05.07 V.Ivanchenko add GetNistFirstIsotopeN and GetNumberOfNistIsotopes
// 06.08.08 V.Ivanchenko add binding energy parameterisation and use isotope
//                       mass in G4 units
//
// Class Description:
//
// Element data from the NIST DB on Atomic Weights and Isotope Compositions
// http://physics.nist.gov/PhysRefData/Compositions/index.html
//
 
#include "G4Element.hh"
#include "globals.hh"
 
#include <CLHEP/Units/PhysicalConstants.h>
 
#include <vector>
 
const G4int maxNumElements = 108;
const G4int maxAbundance = 3500;
 
class G4NistElementBuilder
{
 public:
  explicit G4NistElementBuilder(G4int vb);
  ~G4NistElementBuilder() = default;
 
  // Find or build a G4Element by atomic number
  inline G4Element* FindElement(G4int Z) const;
  G4Element* FindOrBuildElement(G4int Z, G4bool buildIsotopes = true);
 
  // Find  or build a G4Element by symbol
  G4Element* FindOrBuildElement(const G4String& symb, G4bool buildIsotopes = true);
  // print element information
  void PrintElement(G4int Z) const;
 
  // Access to the vector of Geant4 predefined element names
  const std::vector<G4String>& GetElementNames() const;
 
  // Get atomic number by element symbol
  G4int GetZ(const G4String& symb) const;
 
  // Get atomic weight in atomic units by element symbol
  G4double GetAtomicMassAmu(const G4String& symb) const;
 
  // Get atomic weight in atomic units - mean mass in units of amu of an atom
  // with electron shell for the natural isotope composition
  inline G4double GetAtomicMassAmu(G4int Z) const;
 
  // Get mass of isotope without electron shell in Geant4 energy units
  inline G4double GetIsotopeMass(G4int Z, G4int N) const;
 
  // Get mass in Geant4 energy units of an atom of a particular isotope
  // with the electron shell
  inline G4double GetAtomicMass(G4int Z, G4int N) const;
 
  // Get total ionisation energy of an atom
  inline G4double GetTotalElectronBindingEnergy(G4int Z) const;
 
  // Get natural isotope abundance
  inline G4double GetIsotopeAbundance(G4int Z, G4int N) const;
 
  // Get N for the first natural isotope
  inline G4int GetNistFirstIsotopeN(G4int Z) const;
 
  // Get number of natural isotopes
  inline G4int GetNumberOfNistIsotopes(G4int Z) const;
 
  // Get max Z in the Geant4 element database
  inline G4int GetMaxNumElements() const;
 
  inline void SetVerbose(G4int);
 
 private:
  void Initialise();
 
  // Add element parameters to internal G4 database:
  // Z - atomic number, N - number of nucleons, A - atomic mass (amu),
  // sigmaA - accuracy of mass in last digits, W - natural abundances (percent)
  void AddElement(const G4String& symbol, G4int Z, G4int NumberOfIsotopes, const G4int& N,
    const G4double& A, const G4double& sigmaA, const G4double& W);
 
  // Build a G4Element from the G4 dataBase
  G4Element* BuildElement(G4int Z);
 
 private:
  G4String elmSymbol[maxNumElements];
  G4double atomicMass[maxNumElements];  // amu
  G4double bindingEnergy[maxNumElements];
  G4int nIsotopes[maxNumElements];
  G4int nFirstIsotope[maxNumElements];
  G4int idxIsotopes[maxNumElements];
 
  G4int elmIndex[maxNumElements];
 
  G4double massIsotopes[maxAbundance];  // G4 units
  G4double sigMass[maxAbundance];  // G4 units
  G4double relAbundance[maxAbundance];
 
  G4int index;
  G4int verbose;
 
  std::vector<G4String> elmNames;
};
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4double G4NistElementBuilder::GetAtomicMassAmu(G4int Z) const
{
  return (Z > 0 && Z < maxNumElements) ? atomicMass[Z] : 0.0;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4double G4NistElementBuilder::GetIsotopeMass(G4int Z, G4int N) const
{
  G4double mass = 0.0;
  if (Z > 0 && Z < maxNumElements) {
    G4int i = N - nFirstIsotope[Z];
    if (i >= 0 && i < nIsotopes[Z]) {
      mass = massIsotopes[i + idxIsotopes[Z]];
    }
  }
  return mass;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4double G4NistElementBuilder::GetAtomicMass(G4int Z, G4int N) const
{
  G4double mass = 0.0;
  if (Z > 0 && Z < maxNumElements) {
    G4int i = N - nFirstIsotope[Z];
    if (i >= 0 && i < nIsotopes[Z]) {
      mass = massIsotopes[i + idxIsotopes[Z]] + Z * CLHEP::electron_mass_c2 - bindingEnergy[Z];
    }
  }
  return mass;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4double G4NistElementBuilder::GetTotalElectronBindingEnergy(G4int Z) const
{
  return (Z > 0 && Z < maxNumElements) ? bindingEnergy[Z] : 0.0;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4double G4NistElementBuilder::GetIsotopeAbundance(G4int Z, G4int N) const
{
  G4double x = 0.0;
  if (Z > 0 && Z < maxNumElements) {
    G4int i = N - nFirstIsotope[Z];
    if (i >= 0 && i < nIsotopes[Z]) {
      x = relAbundance[i + idxIsotopes[Z]];
    }
  }
  return x;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4int G4NistElementBuilder::GetNistFirstIsotopeN(G4int Z) const
{
  return (Z > 0 && Z < maxNumElements) ? nFirstIsotope[Z] : 0;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4int G4NistElementBuilder::GetNumberOfNistIsotopes(G4int Z) const
{
  return (Z > 0 && Z < maxNumElements) ? nIsotopes[Z] : 0;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline const std::vector<G4String>& G4NistElementBuilder::GetElementNames() const
{
  return elmNames;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4int G4NistElementBuilder::GetMaxNumElements() const { return maxNumElements - 1; }
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline void G4NistElementBuilder::SetVerbose(G4int val) { verbose = val; }
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
inline G4Element* G4NistElementBuilder::FindElement(G4int Z) const
{
  const G4ElementTable* theElementTable = G4Element::GetElementTable();
  return (Z > 0 && Z < maxNumElements && elmIndex[Z] >= 0) ? (*theElementTable)[elmIndex[Z]]
                                                           : nullptr;
}
 
#endif