sdGenerator.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: sdGenerator.h,v 1.4.10.2 2007/04/03 13:29:41 bertsch Exp $
//
// Author:
//   Holger Franken
//


#ifndef BALL_STRUCTURE_SDGENERATOR_H
#define BALL_STRUCTURE_SDGENERATOR_H

#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif

#include <BALL/common.h>

#include <vector>

namespace BALL
{
  class System;
  class Atom;

  class BALL_EXPORT SDGenerator
  {
    private:

      void checkAtoms(System& molecule_sys);

      std::vector<std::vector<Atom*> > getSSSR(System& molecule_sys);


    public:
    

      struct BALL_EXPORT Option
      { 
        static const char* SHOW_HYDROGENS;
      };

      struct BALL_EXPORT Default
      {
        static const bool SHOW_HYDROGENS;
      };
      
      

      SDGenerator(bool show_hydrogens = false);


      virtual ~SDGenerator();


      Options options;

      void setDefaultOptions();

      void generateSD(System& molecule_sys);

      std::pair<Atom*, Atom*> getNeighbours(std::vector<Atom*>& ring, Atom*& atom);

      std::vector<std::vector<Atom*> > sequenceRings(std::vector<std::vector<Atom*> >& ringsystem);
      
    enum Property 
    {
      IN_RING,
      PRE_CORE_CHAIN,
      CORE_CHAIN,
      FOUND,
      INVALID,
      DEPOSITED,
      FIRSTNEIGHBOUR,
      SEQUENCED,
      FXAS,
      EDGE,
      BUILT_IN_CHAIN,
      ASSEMBLED,
      SHIFTED,
      PRE_ASSEMBLED,
      ROTATED,
      ZIG,
      ZAG,
      STRAIGHT
    };

  };

} // namepspace BALL

#endif