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PDBbarycenter.hh
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1 //
2 // ********************************************************************
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4 // * *
5 // * The Geant4 software is copyright of the Copyright Holders of *
6 // * the Geant4 Collaboration. It is provided under the terms and *
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18 // * This code implementation is the result of the scientific and *
19 // * technical work of the GEANT4 collaboration. *
20 // * By using, copying, modifying or distributing the software (or *
21 // * any work based on the software) you agree to acknowledge its *
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24 // ********************************************************************
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 //
43 
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45 
46 #ifndef BARY_H
47 #define BARY_H
48 
50 
53 class Barycenter
54 {
55 public:
57  Barycenter();
59  Barycenter(int bNum,double x,double y, double z,//Nucleotide bar. coordinates
60  double Bx,double By, double Bz, //Base bar. coordinates
61  double Sx,double Sy, double Sz, //Sugar bar. coordinates
62  double Px,double Py, double Pz);//Phosphate bar. coordinates
64  ~Barycenter() {};
65 
67  Barycenter *GetNext();
69  //Residue *GetFirst();
71  int GetID();
73  void SetNext(Barycenter *);
75  void SetDistance(int i, double);
77  double GetDistance(int i);
79  void SetRadius(double );
81  double GetRadius();
82 
83  int fBaryNum;
84  double fDistanceTab[33];
85  double fRadius;
86 
87  double fCenterX;
88  double fCenterY;
89  double fCenterZ;
90 
91  double fCenterBaseX;
92  double fCenterBaseY;
93  double fCenterBaseZ;
94 
95  double fCenterSugarX;
96  double fCenterSugarY;
97  double fCenterSugarZ;
98 
99  double fCenterPhosphateX;
100  double fCenterPhosphateY;
101  double fCenterPhosphateZ;
102 
103 private:
104  Barycenter *fpNext;
105 };
106 #endif
107 
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109