| Geant4 Cross Reference |
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25
26 //---------------------------------------------------------------
27 //
28 // G4AtomicBond
29 //
30 // Class Description:
31
32 #ifndef G4AtomicBond_H
33 #define G4AtomicBond_H 1
34
35 #include "G4Element.hh"
36 #include "globals.hh"
37
38 class G4AtomicBond
39 {
40 public:
41 enum theBondType
42 {
43 Ionic = 0,
44 Covalent = 1,
45 Metallic = 2,
46 NA = -1
47 };
48
49 G4AtomicBond(theBondType aType, G4Element* firstAtomKind, G4int firstAtomNumber,
50 G4Element* secondAtomKind, G4int secondAtomNumber)
51 : theFirstAtomKind(firstAtomKind),
52 theFirstAtomNumber(firstAtomNumber),
53 theSecondAtomKind(secondAtomKind),
54 theSecondAtomNumber(secondAtomNumber),
55 theType(aType)
56 {}
57
58 virtual ~G4AtomicBond() = default;
59
60 inline G4Element* GetFirstAtomKind() const { return theFirstAtomKind; };
61 void SetFirstAtomKind(G4Element* aElement) { theFirstAtomKind = aElement; };
62
63 inline G4int GetFirstAtomNumber() const { return theFirstAtomNumber; };
64 void SetFirstAtomNumber(G4int aInt) { theFirstAtomNumber = aInt; };
65
66 inline G4Element* GetSecondAtomKind() const { return theSecondAtomKind; };
67 void SetSecondAtomKind(G4Element* aElement) { theSecondAtomKind = aElement; };
68
69 inline G4int GetSecondAtomNumber() const { return theSecondAtomNumber; };
70 void SetSecondAtomNumber(G4int aInt) { theSecondAtomNumber = aInt; };
71
72 inline theBondType GetType() const { return theType; };
73 void SetType(theBondType aType) { theType = aType; };
74
75 inline G4bool GetAromaticity() const { return theAromaticity; };
76 void SetAromaticity(G4bool aBool) { theAromaticity = aBool; };
77
78 private:
79 // The indexes of the two atoms connected by the bond are stored
80 // theFirstAtomKind is the index in the vector of G4Elements in the array
81 // and theFirstAtomNumber is the index in the vector of G4ThreeVector in
82 // the G4CrystalLattice. For the second atom theSecondAtomKind and
83 // theSecondAtomNumber are used.
84 G4Element* theFirstAtomKind;
85 G4int theFirstAtomNumber;
86
87 G4Element* theSecondAtomKind;
88 G4int theSecondAtomNumber;
89
90 // theType stores which kind of bond is the G4AtomicBond object
91 // there are three types: Ionic, Covalent and Metallic
92 // and they are enumerate in the theBondType enum.
93 theBondType theType;
94
95 // theAromaticity stores if the bond is aromatic.
96 G4bool theAromaticity{false};
97 };
98
99 #endif
100