Gabriele Cosmo
105 lines
4.2 KiB
C++
105 lines
4.2 KiB
C++
//
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// ********************************************************************
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// * License and Disclaimer *
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// * *
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// * The Geant4 software is copyright of the Copyright Holders of *
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// * the Geant4 Collaboration. It is provided under the terms and *
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// * conditions of the Geant4 Software License, included in the file *
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// * LICENSE and available at http://cern.ch/geant4/license . These *
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// * include a list of copyright holders. *
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// * *
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// * Neither the authors of this software system, nor their employing *
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// * institutes,nor the agencies providing financial support for this *
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// * work make any representation or warranty, express or implied, *
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// * regarding this software system or assume any liability for its *
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// * use. Please see the license in the file LICENSE and URL above *
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// * for the full disclaimer and the limitation of liability. *
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// * *
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// * This code implementation is the result of the scientific and *
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// * technical work of the GEANT4 collaboration. *
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// * By using, copying, modifying or distributing the software (or *
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// * any work based on the software) you agree to acknowledge its *
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// * use in resulting scientific publications, and indicate your *
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// * acceptance of all terms of the Geant4 Software license. *
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// ********************************************************************
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//
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/// \file PDBatom.hh
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/// \brief Definition of the PDBatom class
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// This example is provided by the Geant4-DNA collaboration
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// Any report or published results obtained using the Geant4-DNA software
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// shall cite the following Geant4-DNA collaboration publication:
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// Med. Phys. 37 (2010) 4692-4708
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// Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
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// Bank (PDB) description for Geant4-DNA Monte-Carlo
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// simulations (submitted to Comput. Phys. Commun.)
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// The Geant4-DNA web site is available at http://geant4-dna.org
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//
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// --------------------------------------------------------------
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// Authors: E. Delage
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// november 2013
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// --------------------------------------------------------------
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//
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//
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//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
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#ifndef ATOM_H
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# define ATOM_H
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# include <string>
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//! Atom Class
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/*!
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* This Class define Atom model ...
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*/
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class Atom
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{
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public:
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//! constructor with initialization
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Atom(int serial, const std::string& name, const std::string& resName, int numInRes, int resSeq,
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double xInit, double yInit, double zInit, double radius, double occupancy,
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double tempFactor, const std::string& element);
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//! Empty destructor
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~Atom() {};
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//! Returns the next Atom
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Atom* GetNext();
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//! Return the X position for the Atom
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double GetX();
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//! Return the Y position for the Atom
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double GetY();
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//! Return the Z position for the Atom
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double GetZ();
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//! Return the Atom's ID
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int GetID();
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//! Return name of the atom
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const std::string& GetName();
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//! Return name of the element
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const std::string& GetElementName();
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//! Return name of the atom
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double GetVanDerWaalsRadius();
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//! Set the next atom
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void SetNext(Atom*);
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int fSerial; //!< its serial number
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int fNumInRes; //!< its number in residue sequence
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std::string fName; //!< Atom name
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std::string fResName; //!< Residue name
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int fResSeq; //!< Residue sequence number
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double fX; //!< X orthogonal coordinates in Angstroms
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double fY; //!< Y orthogonal coordinates in Angstroms
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double fZ; //!< Z orthogonal coordinates in Angstroms
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double fVdwRadius; // Vand der Waals Radius in Angstrom
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double fOccupancy; //!< Occupancy for the Atom
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std::string fElement; //!< Element symbol extracted from 'atom name'
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double fTempFactor; //!< Temperature factor for the Atom
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private:
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Atom* fpNext; //!< Pointer to the next Atom
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};
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#endif
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//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
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