AromaticSubstructure.hpp

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/* 
 * AromaticSubstructure.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_AROMATICSUBSTRUCTURE_HPP
#define CDPL_CHEM_AROMATICSUBSTRUCTURE_HPP
 
#include <vector>
#include <set>
#include <utility>
#include <memory>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Fragment.hpp"
#include "CDPL/Util/BitSet.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class CDPL_CHEM_API AromaticSubstructure : public Fragment
        {
 
          public:
            typedef std::shared_ptr<AromaticSubstructure> SharedPointer;
 
            AromaticSubstructure() {}
 
            AromaticSubstructure(const MolecularGraph& molgraph);
 
            void perceive(const MolecularGraph& molgraph);
 
          private:
            class RingDescriptor
            {
 
              public:
                typedef std::shared_ptr<RingDescriptor> SharedPointer;
 
                RingDescriptor(const Fragment::SharedPointer&, const MolecularGraph&);
                RingDescriptor(const Fragment::SharedPointer&, Util::BitSet&, const RingDescriptor&, const RingDescriptor&);
 
                const Fragment& getRing() const;
 
                const Util::BitSet& getBondMask() const;
 
                bool containsSubRing(const RingDescriptor&) const;
 
              private:
                Fragment::SharedPointer ringPtr;
                const RingDescriptor*   subRing1;
                const RingDescriptor*   subRing2;
                Util::BitSet            bondMask;
            };
 
            AromaticSubstructure(const AromaticSubstructure&);
 
            AromaticSubstructure& operator=(const AromaticSubstructure&);
 
            void freeMemory();
 
            typedef std::vector<RingDescriptor::SharedPointer>               RingDescriptorList;
            typedef std::vector<std::pair<RingDescriptorList, std::size_t> > RingDescriptorListTable;
            typedef std::set<Util::BitSet>                                   BondMaskSet;
 
            void init(const MolecularGraph&);
 
            void findAromaticSubstructure();
            bool findAromaticRings(RingDescriptorListTable::value_type&);
 
            void fuseRings();
            void fuseRings(const RingDescriptor&, const RingDescriptor&, RingDescriptorList&);
 
            bool isAromatic(const RingDescriptor::SharedPointer&);
 
            Util::BitSet            aromBondMask;
            Util::BitSet            ringBondMask;
            Util::BitSet            tmpBondMask;
            const MolecularGraph*   molGraph;
            RingDescriptorListTable ringDescrListTable;
            BondMaskSet             uniqueRingSet;
            bool                    finished;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_AROMATICSUBSTRUCTURE_HPP