G4AtomicBond.hh

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//---------------------------------------------------------------
//
// G4AtomicBond
//
// Class Description:
 
#ifndef G4AtomicBond_H
#define G4AtomicBond_H 1
 
#include "G4Element.hh"
#include "globals.hh"
 
class G4AtomicBond
{
 public:
  enum theBondType
  {
    Ionic = 0,
    Covalent = 1,
    Metallic = 2,
    NA = -1
  };
 
  G4AtomicBond(theBondType aType, G4Element* firstAtomKind, G4int firstAtomNumber,
    G4Element* secondAtomKind, G4int secondAtomNumber)
    : theFirstAtomKind(firstAtomKind),
      theFirstAtomNumber(firstAtomNumber),
      theSecondAtomKind(secondAtomKind),
      theSecondAtomNumber(secondAtomNumber),
      theType(aType)
  {}
 
  virtual ~G4AtomicBond() = default;
 
  inline G4Element* GetFirstAtomKind() const { return theFirstAtomKind; };
  void SetFirstAtomKind(G4Element* aElement) { theFirstAtomKind = aElement; };
 
  inline G4int GetFirstAtomNumber() const { return theFirstAtomNumber; };
  void SetFirstAtomNumber(G4int aInt) { theFirstAtomNumber = aInt; };
 
  inline G4Element* GetSecondAtomKind() const { return theSecondAtomKind; };
  void SetSecondAtomKind(G4Element* aElement) { theSecondAtomKind = aElement; };
 
  inline G4int GetSecondAtomNumber() const { return theSecondAtomNumber; };
  void SetSecondAtomNumber(G4int aInt) { theSecondAtomNumber = aInt; };
 
  inline theBondType GetType() const { return theType; };
  void SetType(theBondType aType) { theType = aType; };
 
  inline G4bool GetAromaticity() const { return theAromaticity; };
  void SetAromaticity(G4bool aBool) { theAromaticity = aBool; };
 
 private:
  // The indexes of the two atoms connected by the bond are stored
  // theFirstAtomKind is the index in the vector of G4Elements in the array
  // and theFirstAtomNumber is the index in the vector of G4ThreeVector in
  // the G4CrystalLattice. For the second atom theSecondAtomKind and
  // theSecondAtomNumber are used.
  G4Element* theFirstAtomKind;
  G4int theFirstAtomNumber;
 
  G4Element* theSecondAtomKind;
  G4int theSecondAtomNumber;
 
  // theType stores which kind of bond is the G4AtomicBond object
  // there are three types: Ionic, Covalent and Metallic
  // and they are enumerate in the theBondType enum.
  theBondType theType;
 
  // theAromaticity stores if the bond is aromatic.
  G4bool theAromaticity{false};
};
 
#endif