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PDBmolecule.hh
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1 //
2 // ********************************************************************
3 // * License and Disclaimer *
4 // * *
5 // * The Geant4 software is copyright of the Copyright Holders of *
6 // * the Geant4 Collaboration. It is provided under the terms and *
7 // * conditions of the Geant4 Software License, included in the file *
8 // * LICENSE and available at http://cern.ch/geant4/license . These *
9 // * include a list of copyright holders. *
10 // * *
11 // * Neither the authors of this software system, nor their employing *
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13 // * work make any representation or warranty, express or implied, *
14 // * regarding this software system or assume any liability for its *
15 // * use. Please see the license in the file LICENSE and URL above *
16 // * for the full disclaimer and the limitation of liability. *
17 // * *
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 MOLECULE_H
47 #define MOLECULE_H
48 
49 #include "PDBresidue.hh"
50 
51 class Residue;
52 
54 
57 class Molecule
58 {
59 public:
61  Molecule();
63  Molecule(const std::string& resName,int mNum);
65  ~Molecule() {};
66 
68  //void PrintInfo();
70  Molecule *GetNext();
72  Residue *GetFirst();
74  int GetID();
76  void SetNext(Molecule *);
78  void SetFirst(Residue *);
79 
80  std::string fMolName;
81  int fMolNum;
82 
83  double fMinGlobZ; //Cylinder length => min Z
84  double fMaxGlobZ;
85  double fMinGlobX; //Radius => min X
86  double fMaxGlobX;
87  double fMinGlobY; //=> min Y
88  double fMaxGlobY;
89 
90  int fCenterX;
91  int fCenterY;
92  int fCenterZ;
93  int fDistCenterMax;
94  int fNbResidue;
95 
96 private:
97  Molecule *fpNext;
98  Residue *fpFirst;
99 };
100 #endif
101 
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