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/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
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 __RINGS_H__
#define __RINGS_H__
#include <deque>
namespace OpenEye {
class OEMol;
class OEAtom;
class OEBond;
class OERTree
{
OEAtom *_atom;
OERTree *_prv;
public:
OERTree(OEAtom*,OERTree*);
~OERTree() {}
int GetAtomIdx();
void PathToRoot(vector<OEAtom*>&);
};
class OERing
{
OEMol *_parent;
public:
//public data members
vector<int> _path;
OEBitVec _pathset;
bool findCenterAndNormal(Vector & center, Vector &norm1, Vector &norm2);
//constructors
OERing(){};
OERing(vector<int>&,int);
OERing(const OERing &src);
OERing& operator=(const OERing &src);
//member functions
int Size() const {return(_path.size());}
int PathSize() const {return(_path.size());}
bool IsMember(OEAtom *a);
bool IsMember(OEBond *b);
bool IsAromatic();
bool IsInRing(int i) {return(_pathset.BitIsOn(i));}
void SetParent(OEMol *m) {_parent = m;}
OEMol *GetParent() {return(_parent);}
};
bool CompareRingSize(const OERing *,const OERing *);
class OERingSearch
{
vector<OEBond*> _bonds;
vector<OERing*> _rlist;
public:
OERingSearch(){}
~OERingSearch();
void SortRings() {sort(_rlist.begin(),_rlist.end(),CompareRingSize);}
void RemoveRedundant(int);
void AddRingFromClosure(OEMol &,OEBond *,int);
void WriteRings();
bool SaveUniqueRing(deque<int>&,deque<int>&);
vector<OERing*>::iterator BeginRings() {return(_rlist.begin());}
vector<OERing*>::iterator EndRings() {return(_rlist.end());}
};
}
#endif //__RINGS_H__
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