sketcherMinimizerRing.h

/*
 *  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