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/*
* sketcherMinimizerRing.h
*
* Created by Nicola Zonta on 03/05/2010.
* Copyright Schrodinger, LLC. All rights reserved.
*
*/
#include "CoordgenConfig.hpp"
#include "sketcherMinimizerMaths.h"
#include <iostream>
#include <vector>
#ifndef sketcherMINIMIZERRING_H
#define sketcherMINIMIZERRING_H
class sketcherMinimizerAtom;
class sketcherMinimizerPointF;
class sketcherMinimizerBond;
/* class to represent a ring */
class EXPORT_COORDGEN sketcherMinimizerRing
{
public:
sketcherMinimizerRing();
~sketcherMinimizerRing();
/* rings that share atoms with this */
std::vector<sketcherMinimizerRing*> fusedWith;
/* list of atoms that are shared with each other ring in fusedWith */
std::vector<std::vector<sketcherMinimizerAtom*>> fusionAtoms;
/* list of bonds in the case of two rings attached by a double bond */
std::vector<sketcherMinimizerBond*> fusionBonds;
bool visited, coordinatesGenerated, side /* not central */;
std::vector<sketcherMinimizerAtom*> getAtoms() const { return _atoms; }
int size() const { return static_cast<int>(_atoms.size()); }
bool isMacrocycle() const { return size() >= MACROCYCLE; }
std::vector<sketcherMinimizerAtom*> _atoms;
std::vector<sketcherMinimizerBond*> _bonds;
/* return the coordinates of the center of the ring */
sketcherMinimizerPointF findCenter();
/* return true if the ring is benzene */
bool isBenzene();
/* return true if the given point is inside the ring */
bool contains(const sketcherMinimizerPointF& p);
/* return true if the given atom is part of the ring */
bool containsAtom(const sketcherMinimizerAtom* a) const;
/* return true if the given bond is part of the ring */
bool containsBond(sketcherMinimizerBond* b);
/* return true if this is fused with ring */
bool isFusedWith(sketcherMinimizerRing* ring);
/* return the common atoms between this and ring */
std::vector<sketcherMinimizerAtom*>
getFusionAtomsWith(const sketcherMinimizerRing* ring) const;
/* convenience function used by the SSSR algorithm */
bool sameAs(sketcherMinimizerRing* ring);
bool isAromatic(); // not chemically accurate, but good enough for minimizer
};
#endif // sketcherMINIMIZERRING_H
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