ExtendedSSSR.hpp

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/* 
 * ExtendedSSSR.hpp 
 * 
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public
 * License as published by the Free Software Foundation; either
 * version 2 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_CHEM_EXTENDEDSSSR_HPP
#define CDPL_CHEM_EXTENDEDSSSR_HPP
 
#include <memory>
#include <vector>
#include <utility>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Util/BitSet.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class CDPL_CHEM_API ExtendedSSSR : public FragmentList
        {
 
          public:
            typedef std::shared_ptr<ExtendedSSSR> SharedPointer;
 
            ExtendedSSSR() {}
 
            ExtendedSSSR(const MolecularGraph& molgraph);
 
            void perceive(const MolecularGraph& molgraph);
 
          private:
            void init(const MolecularGraph& molgraph);
 
            bool findRingContainingBonds(const Bond& bond1, const Bond& bond2) const;
 
            void perceiveRings(const MolecularGraph& molgraph, const Atom& curr_atom, const Atom& start_atom);
            void processFoundRing(const MolecularGraph& molgraph);
            
            const char* getClassName() const
            {
                return "ExtendedSSSR";
            }
 
            typedef std::vector<std::pair<const Atom*, const Bond*> > AtomBondList;
 
            Util::BitSet ringBonds;
            AtomBondList atomRingNbrs;
            Util::BitSet currBondPath;
            Util::BitSet smallestRingBonds;
            std::size_t  smallestRingSize;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_EXTENDEDSSSR_HPP