ringAnalyser.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: ringAnalyser.h,v 1.4.10.2 2007/04/03 13:29:42 bertsch Exp $
//
// Author:
//   Holger Franken
//


#ifndef BALL_STRUCTURE_RINGANALYSER_H
#define BALL_STRUCTURE_RINGANALYSER_H

#include <BALL/common.h>

#include <vector>

namespace BALL
{
    class Atom;

        class BALL_EXPORT RingAnalyser
        {
                public:

                enum RingType 
                {
                        NONE,
                        TEMPLATE,
                        FUSED,
                        BRIDGED,
                        SPIRO,
                        CORE
                };
    

                struct RingInfo
                {
                  vector<Atom*> ring;
                  RingType assignment;
                  bool neg_angle;
                };


                RingAnalyser();

                virtual ~RingAnalyser();

                std::vector<RingInfo> analyseRings(std::vector<std::vector<Atom*> >& ringsystem);

                bool isInRing(const Atom* atom, std::vector<Atom*>& ring);

        private:

                bool checkRTD(std::vector<Atom*>& ring);

                RingType checkFusedOrBridged(vector<Atom*>& ring, vector<RingInfo>& ringset, bool& first_bridged_to_fused);

                RingType checkSpiro(vector<Atom*>& ring, vector<RingInfo>& ringset);
        };

} // namespace BALL

#endif // BALL_STRUCTURE_RINGANALYSER_H