pdb4dna/include/PDBmolecule.hh

0001 //
0002 // ********************************************************************
0003 // * License and Disclaimer                                           *
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0024 // ********************************************************************
0025 //
0026 // This example is provided by the Geant4-DNA collaboration
0027 // Any report or published results obtained using the Geant4-DNA software
0028 // shall cite the following Geant4-DNA collaboration publication:
0029 // Med. Phys. 37 (2010) 4692-4708
0030 // Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
0031 //                  Bank (PDB) description for Geant4-DNA Monte-Carlo
0032 //                  simulations (submitted to Comput. Phys. Commun.)
0033 // The Geant4-DNA web site is available at http://geant4-dna.org
0034 //
0035 // --------------------------------------------------------------
0036 // Authors: E. Delage
0037 // november 2013
0038 // --------------------------------------------------------------
0039 //
0040 //
0041 /// \file PDBmolecule.hh
0042 /// \brief Definition of the PDBmolecule class
0043
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0045
0046 #ifndef MOLECULE_H
0047 #  define MOLECULE_H
0048
0049 #  include "PDBresidue.hh"
0050
0051 class Residue;
0052
0053 //! Molecule Class
0054 /*!
0055  * This Class define Molecule model ...
0056  */
0057 class Molecule
0058 {
0059   public:
0060     //! First constructor
0061     Molecule();
0062     //! Second constructor
0063     Molecule(const std::string& resName, int mNum);
0064     //! Destructor
0065     ~Molecule() {};
0066
0067     //! information about molecule (not implemented)
0068     // void PrintInfo();
0069     //! Get the next molecule
0070     Molecule* GetNext();
0071     //! Get the first Residue
0072     Residue* GetFirst();
0073     //! Get number Molecule
0074     int GetID();
0075     //! Set the next Molecule
0076     void SetNext(Molecule*);
0077     //! Set the first Residue
0078     void SetFirst(Residue*);
0079
0080     std::string fMolName;  //!< Molecule name
0081     int fMolNum;  //!< Molecule number
0082
0083     double fMinGlobZ;  // Cylinder length => min Z
0084     double fMaxGlobZ;
0085     double fMinGlobX;  // Radius => min X
0086     double fMaxGlobX;
0087     double fMinGlobY;  //=> min Y
0088     double fMaxGlobY;
0089
0090     int fCenterX;  //!< "X center" of this Molecule (for rotation...)
0091     int fCenterY;  //!< "Y center" of this Molecule (for rotation...)
0092     int fCenterZ;  //!< "Z center" of this Molecule (for rotation...)
0093     int fDistCenterMax;  //!< dist from center to most away most of the molecule
0094     int fNbResidue;  //!< Number of residue inside the molecule
0095
0096   private:
0097     Molecule* fpNext;  //!< Header of the next Molecule (usage before vector)
0098     Residue* fpFirst;  //!< Header of the first Residue (usage before vector)
0099 };
0100 #endif
0101
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