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1 // 1 //
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18 // * This code implementation is the result 18 // * This code implementation is the result of the scientific and *
19 // * technical work of the GEANT4 collaboratio 19 // * technical work of the GEANT4 collaboration. *
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25 // 25 //
26 // This example is provided by the Geant4-DNA 26 // This example is provided by the Geant4-DNA collaboration
27 // Any report or published results obtained us 27 // Any report or published results obtained using the Geant4-DNA software
28 // shall cite the following Geant4-DNA collabo 28 // shall cite the following Geant4-DNA collaboration publication:
29 // Med. Phys. 37 (2010) 4692-4708 29 // Med. Phys. 37 (2010) 4692-4708
30 // Delage et al. PDB4DNA: implementation of DN 30 // Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
31 // Bank (PDB) description for 31 // Bank (PDB) description for Geant4-DNA Monte-Carlo
32 // simulations (submitted to 32 // simulations (submitted to Comput. Phys. Commun.)
33 // The Geant4-DNA web site is available at htt 33 // The Geant4-DNA web site is available at http://geant4-dna.org
34 // 34 //
35 // << 35 // $Id$
>> 36 //
36 /// \file PDBmolecule.cc 37 /// \file PDBmolecule.cc
37 /// \brief Implementation file for PDBmolecule 38 /// \brief Implementation file for PDBmolecule class
38 39
39 #include "PDBmolecule.hh" 40 #include "PDBmolecule.hh"
40 41
41 //....oooOO0OOooo........oooOO0OOooo........oo 42 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
42 43
43 Molecule::Molecule() << 44 Molecule::Molecule():
44 : fMolName(""), << 45 fMolName(""),fMolNum(0),fMinGlobZ(0),fMaxGlobZ(0),
45 fMolNum(0), << 46 fMinGlobX(0),fMaxGlobX(0),fMinGlobY(0),fMaxGlobY(0),
46 fMinGlobZ(0), << 47 fCenterX(0),fCenterY(0),fCenterZ(0),fDistCenterMax(0),fNbResidue(0),
47 fMaxGlobZ(0), << 48 fpNext(0),fpFirst(0)
48 fMinGlobX(0), << 49 {
49 fMaxGlobX(0), << 50 }
50 fMinGlobY(0), <<
51 fMaxGlobY(0), <<
52 fCenterX(0), <<
53 fCenterY(0), <<
54 fCenterZ(0), <<
55 fDistCenterMax(0), <<
56 fNbResidue(0), <<
57 fpNext(0), <<
58 fpFirst(0) <<
59 {} <<
60 51
61 //....oooOO0OOooo........oooOO0OOooo........oo 52 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
62 53
63 Molecule::Molecule(const std::string& mN, int << 54 Molecule::Molecule(string mN,int mNum)
64 { << 55 {
65 fMolName = mN; // Molecule name << 56 fMolName=mN; //Molecule name
66 fMolNum = mNum; // Molecule number << 57 fMolNum=mNum; //Molecule number
67 fMinGlobZ = 0; << 58 fMinGlobZ=0;
68 fMaxGlobZ = 0; << 59 fMaxGlobZ=0;
69 fMinGlobX = 0; << 60 fMinGlobX=0;
70 fMaxGlobX = 0; << 61 fMaxGlobX=0;
71 fMinGlobY = 0; << 62 fMinGlobY=0;
72 fMaxGlobY = 0; << 63 fMaxGlobY=0;
73 fCenterX = 0; << 64 fCenterX=0;
74 fCenterY = 0; << 65 fCenterY=0;
75 fCenterZ = 0; << 66 fCenterZ=0;
76 fDistCenterMax = 0; << 67 fDistCenterMax=0;
77 fNbResidue = 0; << 68 fNbResidue=0;
78 fpNext = 0; << 69 fpNext=0;
79 fpFirst = 0; << 70 fpFirst=0;
80 } 71 }
81 72
82 //....oooOO0OOooo........oooOO0OOooo........oo 73 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
83 74
84 Molecule* Molecule::GetNext() << 75 Molecule *Molecule::GetNext()
85 { 76 {
86 return fpNext; 77 return fpNext;
87 } 78 }
88 79
89 //....oooOO0OOooo........oooOO0OOooo........oo 80 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
90 81
91 Residue* Molecule::GetFirst() << 82 Residue *Molecule::GetFirst()
92 { 83 {
93 return fpFirst; 84 return fpFirst;
94 } 85 }
95 86
96 //....oooOO0OOooo........oooOO0OOooo........oo 87 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
97 88
98 int Molecule::GetID() 89 int Molecule::GetID()
99 { 90 {
100 return fMolNum; 91 return fMolNum;
101 } 92 }
102 93
103 //....oooOO0OOooo........oooOO0OOooo........oo 94 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
104 95
105 void Molecule::SetNext(Molecule* moleculeNext) << 96 void Molecule::SetNext(Molecule *moleculeNext)
106 { 97 {
107 fpNext = moleculeNext; << 98 fpNext=moleculeNext;
108 } 99 }
109 100
110 //....oooOO0OOooo........oooOO0OOooo........oo 101 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
111 102
112 void Molecule::SetFirst(Residue* resFirst) << 103 void Molecule::SetFirst(Residue *resFirst)
113 { 104 {
114 fpFirst = resFirst; << 105 fpFirst=resFirst;
115 } 106 }
>> 107
116 108