ring.h

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/**********************************************************************
ring.h - Deal with rings, find smallest set of smallest rings (SSSR).

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

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 version 2 of the License.

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.
***********************************************************************/

#ifndef OB_RING_H
#define OB_RING_H

#include <deque>
#include <algorithm>

// TODO: Make this work as a free-standing header
// Currently only used in ring.cpp which imports mol.h beforehand
#include <openbabel/bitvec.h>
#include <openbabel/typer.h>

namespace OpenBabel
{

  class OBMol;
  class OBAtom;
  class OBBond;
  class vector3;

  // class introduction in ring.cpp
  class OBAPI OBRing
  {
    OBMol *_parent; 
  public:
    //public data members
    int ring_id;            
    std::vector<int> _path; 
    OBBitVec _pathset;      


    OBRing()    {}
    OBRing(std::vector<int>& path, int size);
    OBRing(std::vector<int>& path, OBBitVec set) : _path(path), _pathset(set) {}
    OBRing(const OBRing &src);
    OBRing& operator=(const OBRing &src);

    //member functions

    size_t    Size()     const  {    return(_path.size());  }
    size_t    PathSize() const  {    return(_path.size());  }

    bool   IsAromatic();

    void SetType(char *type);
    void SetType(std::string &type);
    char *GetType();
    unsigned int GetRootAtom();

    bool   IsMember(OBAtom *a);
    bool         IsMember(OBBond *b);
    bool   IsInRing(int i)
    {
      return(_pathset.BitIsSet(i));
    }

    void   SetParent(OBMol *m)  {    _parent = m;    }
    OBMol *GetParent()          {    return(_parent);}

    bool findCenterAndNormal(vector3 & center, vector3 &norm1, vector3 &norm2);
  private:
    char _type[30];   
  };

  OBAPI bool CompareRingSize(const OBRing *,const OBRing *);


  class OBAPI OBRingSearch
  {
    std::vector<OBBond*> _bonds; 
    std::vector<OBRing*> _rlist; 
  public:
    OBRingSearch()    {}
    ~OBRingSearch();

    void    SortRings()
    {
      std::vector<OBRing*>::iterator j;
      int ring_id; // for each ring, assign a unique id to ensure a stable sort
      
      for (j = _rlist.begin(), ring_id = 0; j != _rlist.end(); ++j, ++ring_id)
        (*j)->ring_id = ring_id;
      std::sort(_rlist.begin(),_rlist.end(),CompareRingSize);
    }
    void    RemoveRedundant(int);
    void    AddRingFromClosure(OBMol &,OBBond *);

    bool    SaveUniqueRing(std::deque<int>&,std::deque<int>&);

    void    WriteRings();


    std::vector<OBRing*>::iterator BeginRings()
      {
        return(_rlist.begin());
      }
    std::vector<OBRing*>::iterator EndRings()
      {
        return(_rlist.end());
      }
  };

  class OBAPI OBRTree
  {
    OBAtom  *_atom; 
    OBRTree *_prv;  
  public:
    OBRTree(OBAtom*,OBRTree*);
    ~OBRTree()    {}

    int  GetAtomIdx();
    void PathToRoot(std::vector<OBAtom*>&);
  };

} // end namespace OpenBabel

#endif // OB_RING_H