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Committer: ghutchis
Date: 2001-11-27 18:50:36 UTC
Revision ID: svn-v4:86f38270-e075-4da6-bf68-7dcd545c500b:openbabel/trunk:46

Initial revision

files added:
.cvsignore

GNULICENSE.txt

Makefile.in

OELibPrimer.html

StdAfx.cpp

StdAfx.h

Vector.cpp

Vector.h

alchemy.cpp

amber.cpp

aromatic.h

aromatic.txt

atom.cpp

atomtyp.h

atomtyp.txt

balst.cpp

base.cpp

base.h

bgf.cpp

bin2hex.pl

binary.cpp

binary.h

binary_io.cpp

binary_io.h

bitgrid.cpp

bitgrid.h

bitvec.cpp

bitvec.h

bond.cpp

box.cpp

c3d.cpp

cacao.cpp

cache.cpp

car.cpp

ccc.cpp

chains.cpp

chains.h

chdrw.cpp

chiral.cpp

chiral.h

commandline.cpp

commandline.h

configure

csr.cpp

cssr.cpp

ctransform.cpp

ctransform.h

cwrap.cpp

cwrap.h

data.cpp

data.h

dmol.cpp

element.h

element.txt

extable.h

extable.txt

feat.cpp

fh.cpp

fileformat.cpp

fileformat.h

gamess.cpp

gaussian.cpp

generic.cpp

generic.h

ghemical.cpp

grid.cpp

grid.h

gromos96.cpp

hin.cpp

jaguar.cpp

main.cpp

matrix.cpp

matrix.h

mdl.cpp

mmod.cpp

mol.cpp

mol.h

mol2.cpp

molchrg.cpp

molchrg.h

molvector.cpp

molvector.h

mopac.cpp

mpqc.cpp

nwchem.cpp

oeifstream.h

oelib.dsp

oelib.dsw

oeutil.cpp

oeutil.h

parsmart.cpp

parsmart.h

parsmi.cpp

patty.cpp

patty.h

pdb.cpp

phmodel.cpp

phmodel.h

phmodel.txt

phmodeldata.h

qchem.cpp

quat.c

rand.cpp

report.cpp

resdata.h

resdata.txt

ring.cpp

ring.h

rotor.cpp

rotor.h

smarts.cpp

smarts.h

smi.cpp

smi.h

test

test/Makefile.in

test/attype.00.smi

test/main.cpp

test/ringresults.txt

test/ringtest.cpp

test/smartsresults.txt

test/smartstest.cpp

test/smartstest.txt

tinker.cpp

tokenst.cpp

typer.cpp

typer.h

types.h

types.txt

unichem.cpp

version.h

xed.cpp

xyz.cpp

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ring.h

/**********************************************************************

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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