d8/d7a/PDBatom_8hh_source.html

//

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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

// --------------------------------------------------------------

//

//


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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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