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G4AtomicBond.hh
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31 // G4AtomicBond
32 //
33 // Class Description:
34 //
35 
36 
37 #ifndef G4AtomicBond_H
38 #define G4AtomicBond_H 1
39 
40 #include "globals.hh"
41 #include "G4Element.hh"
42 
44 {
45 public:
46  enum theBondType {Ionic=0, Covalent=1, Metallic=2, NA=-1 };
47 
49  G4Element* firstAtomKind,
50  G4int firstAtomNumber,
51  G4Element* secondAtomKind,
52  G4int secondAtomNumber);
53 
54  virtual ~G4AtomicBond();
55 
56  //
57  // The indexes of the two atoms connected by the bond are stored
58  // theFirstAtomKind is the index in the vector of G4Elements in the array
59  // and theFirstAtomNumber is the index in the vector of G4ThreeVector in
60  // the G4CrystalLattice. For the second atom theSecondAtomKind and
61  // theSecondAtomNumber are used.
62  //
63 private:
64  G4Element* theFirstAtomKind;
65  G4int theFirstAtomNumber;
66 
67  G4Element* theSecondAtomKind;
68  G4int theSecondAtomNumber;
69 
70 public:
71  inline G4Element* GetFirstAtomKind() const {return theFirstAtomKind;};
72  void SetFirstAtomKind(G4Element* aElement) {theFirstAtomKind=aElement;};
73 
74  inline G4int GetFirstAtomNumber() const {return theFirstAtomNumber;};
75  void SetFirstAtomNumber(G4int aInt) {theFirstAtomNumber=aInt;};
76 
77  inline G4Element* GetSecondAtomKind() const {return theSecondAtomKind;};
78  void SetSecondAtomKind(G4Element* aElement) {theSecondAtomKind=aElement;};
79 
80  inline G4int GetSecondAtomNumber() const {return theSecondAtomNumber;};
81  void SetSecondAtomNumber(G4int aInt) {theSecondAtomNumber=aInt;};
82 
83  //
84  // theType stores which kind of bond is the G4AtomicBond object
85  // there are three types: Ionic, Covalent and Metallic
86  // and they are enumerate in the theBondType enum.
87 private:
88  theBondType theType;
89 
90 public:
91  inline theBondType GetType() const {return theType;};
92  void SetType(theBondType aType) {theType=aType;};
93 
94  //
95  // theAromaticity stores if the bond is aromatic.
96  //
97 private:
98  G4bool theAromaticity;
99 
100 public:
101  inline G4bool GetAromaticity() const {return theAromaticity;};
102  void SetAromaticity(G4bool aBool) {theAromaticity=aBool;};
103 
104 
105 };
106 
107 #endif
108 
theBondType GetType() const
Definition: G4AtomicBond.hh:91
G4Element * GetFirstAtomKind() const
Definition: G4AtomicBond.hh:71
void SetFirstAtomNumber(G4int aInt)
Definition: G4AtomicBond.hh:75
void SetFirstAtomKind(G4Element *aElement)
Definition: G4AtomicBond.hh:72
G4int GetSecondAtomNumber() const
Definition: G4AtomicBond.hh:80
G4AtomicBond(theBondType aType, G4Element *firstAtomKind, G4int firstAtomNumber, G4Element *secondAtomKind, G4int secondAtomNumber)
Definition: G4AtomicBond.cc:38
int G4int
Definition: G4Types.hh:78
G4Element * GetSecondAtomKind() const
Definition: G4AtomicBond.hh:77
void SetType(theBondType aType)
Definition: G4AtomicBond.hh:92
void SetSecondAtomKind(G4Element *aElement)
Definition: G4AtomicBond.hh:78
virtual ~G4AtomicBond()
Definition: G4AtomicBond.cc:52
void SetSecondAtomNumber(G4int aInt)
Definition: G4AtomicBond.hh:81
bool G4bool
Definition: G4Types.hh:79
void SetAromaticity(G4bool aBool)
G4int GetFirstAtomNumber() const
Definition: G4AtomicBond.hh:74
G4bool GetAromaticity() const