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1 //
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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 //
41 /// \file PDBmolecule.hh
42 /// \brief Definition of the PDBmolecule class
43
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45
46 #ifndef MOLECULE_H
47 # define MOLECULE_H
48
49 # include "PDBresidue.hh"
50
51 class Residue;
52
53 //! Molecule Class
54 /*!
55 * This Class define Molecule model ...
56 */
57 class Molecule
58 {
59 public:
60 //! First constructor
61 Molecule();
62 //! Second constructor
63 Molecule(const std::string& resName, int mNum);
64 //! Destructor
65 ~Molecule() {};
66
67 //! information about molecule (not implemented)
68 // void PrintInfo();
69 //! Get the next molecule
70 Molecule* GetNext();
71 //! Get the first Residue
72 Residue* GetFirst();
73 //! Get number Molecule
74 int GetID();
75 //! Set the next Molecule
76 void SetNext(Molecule*);
77 //! Set the first Residue
78 void SetFirst(Residue*);
79
80 std::string fMolName; //!< Molecule name
81 int fMolNum; //!< Molecule number
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; //!< "X center" of this Molecule (for rotation...)
91 int fCenterY; //!< "Y center" of this Molecule (for rotation...)
92 int fCenterZ; //!< "Z center" of this Molecule (for rotation...)
93 int fDistCenterMax; //!< dist from center to most away most of the molecule
94 int fNbResidue; //!< Number of residue inside the molecule
95
96 private:
97 Molecule* fpNext; //!< Header of the next Molecule (usage before vector)
98 Residue* fpFirst; //!< Header of the first Residue (usage before vector)
99 };
100 #endif
101
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103