pdb4dna/include/PDBbarycenter.hh

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0025 //
0026 /// \file PDBbarycenter.hh
0027 /// \brief Definition of the PDBbarycenter class
0028
0029 // This example is provided by the Geant4-DNA collaboration
0030 // Any report or published results obtained using the Geant4-DNA software
0031 // shall cite the following Geant4-DNA collaboration publication:
0032 // Med. Phys. 37 (2010) 4692-4708
0033 // Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
0034 //                  Bank (PDB) description for Geant4-DNA Monte-Carlo
0035 //                  simulations (submitted to Comput. Phys. Commun.)
0036 // The Geant4-DNA web site is available at http://geant4-dna.org
0037 //
0038 // --------------------------------------------------------------
0039 // Authors: E. Delage
0040 // november 2013
0041 // --------------------------------------------------------------
0042 //
0043 //
0044
0045 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0046
0047 #ifndef BARY_H
0048 #  define BARY_H
0049
0050 //! Molecule Class
0051 /*!
0052  * This Class define Molecule model ...
0053  */
0054 class Barycenter
0055 {
0056   public:
0057     //! First constructor
0058     Barycenter();
0059     //! Second constructor
0060     Barycenter(int bNum, double x, double y, double z,  // Nucleotide bar. coordinates
0061                double Bx, double By, double Bz,  // Base bar. coordinates
0062                double Sx, double Sy, double Sz,  // Sugar bar. coordinates
0063                double Px, double Py, double Pz);  // Phosphate bar. coordinates
0064     //! Destructor
0065     ~Barycenter() {};
0066
0067     //! Get the next Barycenter
0068     Barycenter* GetNext();
0069     //! Get the first
0070     // Residue *GetFirst();
0071     //! Get number Barycenter
0072     int GetID();
0073     //! Set the next Barycenter
0074     void SetNext(Barycenter*);
0075     //! Set the distance between atom i and nucleotide barycenter
0076     void SetDistance(int i, double);
0077     //! Get the distance between atom i and nucleotide barycenter
0078     double GetDistance(int i);
0079     //! Set the distance between the farther atom and nucleotide barycenter
0080     void SetRadius(double);
0081     //! Get the distance between the farther atom and nucleotide barycenter
0082     double GetRadius();
0083
0084     int fBaryNum;  //!< Barycenter number
0085     double fDistanceTab[33];  //!< distance table [0..32] (11 hydrogens!)
0086     double fRadius;
0087
0088     double fCenterX;  //!< "X coordinate" of this nucelotide Barycenter
0089     double fCenterY;  //!< "Y coordinate" of this nucelotide Barycenter
0090     double fCenterZ;  //!< "Z coordinate" of this nucelotide Barycenter
0091
0092     double fCenterBaseX;  //!< "X coordinate" of this Base Barycenter
0093     double fCenterBaseY;  //!< "Y coordinate" of this Base Barycenter
0094     double fCenterBaseZ;  //!< "Z coordinate" of this Base Barycenter
0095
0096     double fCenterSugarX;  //!< "X coordinate" of this Sugar Barycenter
0097     double fCenterSugarY;  //!< "Y coordinate" of this Sugar Barycenter
0098     double fCenterSugarZ;  //!< "Z coordinate" of this Sugar Barycenter
0099
0100     double fCenterPhosphateX;  //!< "X coordinate" of this Phosphate Barycenter
0101     double fCenterPhosphateY;  //!< "Y coordinate" of this Phosphate Barycenter
0102     double fCenterPhosphateZ;  //!< "Z coordinate" of this Phosphate Barycenter
0103
0104   private:
0105     Barycenter* fpNext;  //!< Header of the next Molecule (usage before vector)
0106 };
0107 #endif
0108
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