PDBatom.hh

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//
// ********************************************************************
// * License and Disclaimer                                           *
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// * conditions of the Geant4 Software License,  included in the file *
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//
// This example is provided by the Geant4-DNA collaboration
// Any report or published results obtained using the Geant4-DNA software
// shall cite the following Geant4-DNA collaboration publication:
// Med. Phys. 37 (2010) 4692-4708
// Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
//                  Bank (PDB) description for Geant4-DNA Monte-Carlo
//                  simulations (submitted to Comput. Phys. Commun.)
// The Geant4-DNA web site is available at http://geant4-dna.org
//
// --------------------------------------------------------------
// Authors: E. Delage
// november 2013
// --------------------------------------------------------------
//
// $Id$
//

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#ifndef ATOM_H
#define ATOM_H

#include <string>


class Atom
{
public:
  Atom(int serial, 
       const std::string& name, 
       const std::string& resName,
       int numInRes,
       int resSeq,
       double xInit,
       double yInit,
       double zInit,
       double radius,
       double occupancy, 
       double tempFactor, 
       const std::string& element);
       
  ~Atom()
  {
  };

  Atom *GetNext();
  double GetX();
  double GetY();
  double GetZ();
  int GetID();
  const std::string& GetName();
  const std::string& GetElementName();
  double GetVanDerWaalsRadius();
  void SetNext(Atom *);

  int fSerial;       
  int fNumInRes;     
  std::string fName;      
  std::string fResName;   
  int fResSeq;       
  double fX;          
  double fY;          
  double fZ;          
  double fVdwRadius;  // Vand der Waals Radius in Angstrom
  double fOccupancy;  
  std::string fElement;   
  double fTempFactor; 

private:
  Atom * fpNext;       
};
#endif

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