Geant4  10.02.p01
PDBatom.hh
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25 //
26 // This example is provided by the Geant4-DNA collaboration
27 // Any report or published results obtained using the Geant4-DNA software
28 // shall cite the following Geant4-DNA collaboration publication:
29 // Med. Phys. 37 (2010) 4692-4708
30 // Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
31 // Bank (PDB) description for Geant4-DNA Monte-Carlo
32 // simulations (submitted to Comput. Phys. Commun.)
33 // The Geant4-DNA web site is available at http://geant4-dna.org
34 //
35 // --------------------------------------------------------------
36 // Authors: E. Delage
37 // november 2013
38 // --------------------------------------------------------------
39 //
40 // $Id$
41 //
44 
45 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
46 
47 #ifndef ATOM_H
48 #define ATOM_H
49 
50 #include <iostream>
51 using namespace std;
52 
54 
57 class Atom
58 {
59 public:
61  Atom(int serial,string name,string resName,int numInRes,int resSeq,
62  double xInit,double yInit,double zInit,
63  double radius,
64  double occupancy, double tempFactor, string element);
67  {
68  };
69 
71  Atom *GetNext();
73  double GetX();
75  double GetY();
77  double GetZ();
79  int GetID();
81  string GetName();
83  string GetElementName();
85  double GetVanDerWaalsRadius();
87  void SetNext(Atom *);
88 
89  int fSerial;
90  int fNumInRes;
91  string fName;
92  string fResName;
93  int fResSeq;
94  double fX;
95  double fY;
96  double fZ;
97  double fVdwRadius; // Vand der Waals Radius in Angstrom
98  double fOccupancy;
99  string fElement;
100  double fTempFactor;
101 
102 private:
104 };
105 #endif
106 
107 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
~Atom()
Empty destructor.
Definition: PDBatom.hh:66
string fResName
Residue name.
Definition: PDBatom.hh:92
G4String name
Definition: TRTMaterials.hh:40
int fSerial
its serial number
Definition: PDBatom.hh:89
double fZ
Z orthogonal coordinates in Angstroms.
Definition: PDBatom.hh:96
int fNumInRes
its number in residue sequence
Definition: PDBatom.hh:90
Atom Class.
Definition: PDBatom.hh:57
string fName
Atom name.
Definition: PDBatom.hh:91
string fElement
Element symbol extracted from 'atom name'.
Definition: PDBatom.hh:99
int fResSeq
Residue sequence number.
Definition: PDBatom.hh:93
double fVdwRadius
Definition: PDBatom.hh:97
double fTempFactor
Temperature factor for the Atom.
Definition: PDBatom.hh:100
double fOccupancy
Occupancy for the Atom.
Definition: PDBatom.hh:98
double fX
X orthogonal coordinates in Angstroms.
Definition: PDBatom.hh:94
double fY
Y orthogonal coordinates in Angstroms.
Definition: PDBatom.hh:95
Atom * fpNext
Pointer to the next Atom.
Definition: PDBatom.hh:103