Atom.h

/*  ObjCryst++ Object-Oriented Crystallographic Library
    (c) 2000-2002 Vincent Favre-Nicolin vincefn@users.sourceforge.net
        2000-2001 University of Geneva (Switzerland)
 
    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2 of the License, or
    (at your option) any later version.
 
    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.
 
    You should have received a copy of the GNU General Public License
    along with this program; if not, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
*/
/*   Atom.h
*  header file for the Atom scatterer
*
*/
#ifndef _OBJCRYST_ATOM_H_
#define _OBJCRYST_ATOM_H_
 
#include "ObjCryst/CrystVector/CrystVector.h"
 
#include "ObjCryst/ObjCryst/General.h"
 
#include "ObjCryst/ObjCryst/ScatteringPower.h"
#include "ObjCryst/ObjCryst/Scatterer.h"
 
//#include <stdlib.h>
#include <string>
//#include <iomanip>
//#include <cmath>
//#include <typeinfo>
//#include <fstream>
//#include <ctime>
//using namespace std;
 
namespace ObjCryst
{
 
//######################################################################
//
//######################################################################
 
class Atom: public Scatterer
{
   public:
      Atom();
      Atom( const REAL x, const REAL y, const REAL z,
            const string &name, const ScatteringPower *pow);
      Atom( const REAL x, const REAL y, const REAL z,const string &name,
             const ScatteringPower *pow, const REAL popu);
      Atom(const Atom &old);
      virtual Atom* CreateCopy() const;
     ~Atom();
      virtual const string& GetClassName() const;
      virtual void operator=(const Atom & rhs);
 
      void Init(const REAL x, const REAL y, const REAL z,
            const string &name, const ScatteringPower *pow,
            const REAL popu=1);
 
      virtual int GetNbComponent() const;
      virtual const ScatteringComponentList& GetScatteringComponentList() const;
      virtual string GetComponentName(const int i) const;
 
      virtual void Print() const;
 
      REAL GetMass() const;
      REAL GetRadius() const;
      virtual ostream& POVRayDescription(ostream &os,
                                         const CrystalPOVRayOptions &options)const;
 
#ifdef OBJCRYST_GL
      virtual void GLInitDisplayList(const bool noSymmetrics=false,
                                     const REAL xMin=-.1,const REAL xMax=1.1,
                                     const REAL yMin=-.1,const REAL yMax=1.1,
                                     const REAL zMin=-.1,const REAL zMax=1.1,
                                     const bool displayEnantiomer=false,
                                     const bool displayNames=false,
                                     const bool hideHydrogens=false,
                                     const REAL fadeDistance=0,
                                     const bool fullMoleculeInLimits=false)const;
#endif    // OBJCRYST_GL
 
      bool IsDummy()const;
 
      virtual void XMLOutput(ostream &os,int indent=0)const;
      virtual void XMLInput(istream &is,const XMLCrystTag &tag);
      //virtual void XMLInputOld(istream &is,const IOCrystTag &tag);
      const ScatteringPower& GetScatteringPower()const;
      void SetScatteringPower(const ScatteringPower &pow);
      virtual void GetGeneGroup(const RefinableObj &obj,
                                CrystVector_uint & groupIndex,
                                unsigned int &firstGroup) const;
   protected:
   private:
      virtual void InitRefParList();
 
      mutable ScatteringComponentList mScattCompList;
      const ScatteringPower *mpScattPowAtom;
   #ifdef __WX__CRYST__
   public:
      virtual WXCrystObjBasic* WXCreate(wxWindow*);
   friend class WXAtom;
   #endif
};
 
}//namespace Objcryst
 
// do we need this ?
#include "ObjCryst/ObjCryst/Crystal.h"
 
#endif //_OBJCRYST_ATOM_H_