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/**********************************************************************
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (c) 2001-2002 by Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
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_BASE_H
#define OB_BASE_H
#include <vector>
#include <iostream>
namespace OpenBabel
{
class OBBase;
class OBNodeBase;
class OBEdgeBase;
class OBGraphBase;
//
//Base Classes
//
class OBBase
{
public:
};
class OBNodeBase : public OBBase
{
protected:
unsigned short int _idx;
OBGraphBase *_parent;
std::vector<OBEdgeBase*> _vbond;
public:
bool Visit;
OBNodeBase() {Visit = false;}
virtual ~OBNodeBase() {}
void SetIdx(int idx) {_idx = idx;}
void AddEdge(OBEdgeBase *b) {_vbond.push_back(b);}
void SetParent(OBGraphBase*);
virtual int GetFormalCharge() const {((OBNodeBase*)this)->Error(1); return(0);}
virtual unsigned int GetIdx() const {return(_idx);}
virtual unsigned int ExplicitHydrogenCount() const {((OBNodeBase*)this)->Error(22); return(0);}
virtual unsigned int ImplicitHydrogenCount() const {((OBNodeBase*)this)->Error(22); return(0);}
virtual unsigned int GetImplicitValence() const {((OBNodeBase*)this)->Error(3); return(0);}
virtual unsigned int GetValence() const {return(_vbond.size());}
virtual unsigned int GetHvyValence() const {((OBNodeBase*)this)->Error(4);return(0);}
virtual unsigned int KBOSum() const {((OBNodeBase*)this)->Error(5);return(0);}
virtual unsigned int GetHyb() const {((OBNodeBase*)this)->Error(6);return(0);}
virtual unsigned int MemberOfRingCount() const {((OBNodeBase*)this)->Error(7);return(0);}
virtual unsigned int GetAtomicNum() const {((OBNodeBase*)this)->Error(8);return(0);}
virtual void SetMatch(OBNodeBase*) {}
virtual void SetAromatic() {}
virtual bool IsInRingSize(int) const {((OBNodeBase*)this)->Error(9);return(false);}
virtual bool IsAromatic() const {((OBNodeBase*)this)->Error(10);return(false);}
virtual bool IsInRing() const {((OBNodeBase*)this)->Error(11);return(false);}
virtual bool Eval(OBNodeBase*) const {((OBNodeBase*)this)->Error(12);return(false);}
virtual bool IsConnected(OBNodeBase*);
virtual OBNodeBase *GetMatch() {((OBNodeBase*)this)->Error(13); return(NULL);}
virtual OBGraphBase *GetParent() {return(_parent);}
OBEdgeBase *Begin(std::vector<OBEdgeBase*>::iterator&);
OBEdgeBase *Next(std::vector<OBEdgeBase*>::iterator&);
OBNodeBase *BeginNbr(std::vector<OBEdgeBase*>::iterator&);
OBNodeBase *NextNbr(std::vector<OBEdgeBase*>::iterator&);
void Error(int f) {std::cerr << "atom vf called = " << f << std::endl;}
};
class OBEdgeBase : public OBBase
{
protected:
unsigned short int _idx;
OBNodeBase *_bgn;
OBNodeBase *_end;
OBGraphBase *_parent;
public:
bool Visit;
OBEdgeBase() {Visit = false; _bgn = _end = NULL;}
OBEdgeBase(OBNodeBase *bgn,OBNodeBase *end) {}
virtual ~OBEdgeBase() {}
virtual void SetClosure() {}
virtual bool IsAromatic() const {((OBEdgeBase*)this)->Error(1); return(false);}
virtual bool IsInRing() const {((OBEdgeBase*)this)->Error(2); return(false);}
virtual bool IsClosure() {((OBEdgeBase*)this)->Error(3); return(false);}
virtual bool Eval(OBEdgeBase*) {((OBEdgeBase*)this)->Error(4); return(false);}
virtual unsigned int GetBO() const {((OBEdgeBase*)this)->Error(5); return(0);}
virtual OBGraphBase* GetParent() {return(_parent);}
unsigned int GetIdx() {return(_idx);}
void SetIdx(int idx) {_idx = idx;}
void SetEnd(OBNodeBase *n) {_end = n;}
void SwapEnds() {std::swap(_bgn,_end);}
void SetParent(OBGraphBase*);
OBNodeBase *GetBgn() {return(_bgn);}
OBNodeBase *GetEnd() {return(_end);}
void Error(int f) {std::cerr << "bond vf err = " << f << std::endl;}
};
class OBGraphBase : public OBBase
{
protected:
bool _vlock;
std::vector<OBNodeBase*> _vatom;
std::vector<OBEdgeBase*> _vbond;
public:
OBGraphBase()
{
_vlock = false;
_vatom.clear();
_vbond.clear();
}
OBGraphBase(const OBGraphBase &src)
{
}
virtual ~OBGraphBase() {}
unsigned int NumNodes() {return(_vatom.empty() ? 0 : _vatom.size());}
unsigned int NumEdges() {return(_vbond.empty() ? 0 : _vbond.size());}
void ResetVisitFlags();
bool SetVisitLock(bool);
bool GetVisitLock() {return(_vlock);}
OBNodeBase *Begin(std::vector<OBNodeBase*>::iterator&);
OBNodeBase *Next(std::vector<OBNodeBase*>::iterator&);
OBEdgeBase *Begin(std::vector<OBEdgeBase*>::iterator&);
OBEdgeBase *Next(std::vector<OBEdgeBase*>::iterator&);
//substructure search functions
virtual bool SingleMatch() const {return(false);}
virtual void SetSingleMatch(bool) {}
virtual bool FinishedMatch() const {return(false);}
virtual void SetFinishedMatch(bool) {}
virtual void ClearMatches() {}
virtual void PushBack(std::vector<OBNodeBase*>&) {}
virtual void PrepForMatch() {}
virtual std::vector<std::pair<OBNodeBase*,std::vector<OBEdgeBase*> > >::iterator BgnMatch()
{return((std::vector<std::pair<OBNodeBase*,std::vector<OBEdgeBase*> > >::iterator) NULL);}
virtual std::vector<std::pair<OBNodeBase*,std::vector<OBEdgeBase*> > >::iterator EndMatch()
{return((std::vector<std::pair<OBNodeBase*,std::vector<OBEdgeBase*> > >::iterator) NULL);}
virtual OBNodeBase *GetFirstSeed() {return((OBNodeBase*)NULL);}
bool Match(OBGraphBase &,bool singleMatch=false);
bool Match(OBGraphBase &,
std::vector<std::pair<OBNodeBase*,std::vector<OBEdgeBase*> > >::iterator,
std::vector<OBEdgeBase*>::iterator);
};
} //namespace OpenBabel
#endif // OB_BASE_H
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