CompleteRingSet.hpp

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/* 
 * CompleteRingSet.hpp 
 *
 * Hanser algorithm for exhaustive ring perception in a molecular graph 
 * (Th. Hanser, Ph. Jauffret, G. Kaufmann, J. Chem. Inf. Comput. Sci. 1996, 36, 1146-1152)
 *
 * 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_COMPLETERINGSET_HPP
#define CDPL_CHEM_COMPLETERINGSET_HPP
 
#include <queue>
#include <vector>
#include <list>
#include <cstddef>
#include <memory>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Util/BitSet.hpp"
#include "CDPL/Util/ObjectPool.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class CDPL_CHEM_API CompleteRingSet : public FragmentList
        {
 
          public:
            typedef std::shared_ptr<CompleteRingSet> SharedPointer;
 
            CompleteRingSet();
 
            CompleteRingSet(const MolecularGraph& molgraph);
 
            ~CompleteRingSet();
 
            void perceive(const MolecularGraph& molgraph);
 
          private:
            class Edge;
            class Node;
 
            typedef Util::ObjectPool<Edge>         EdgeCache;
            typedef EdgeCache::SharedObjectPointer EdgePtr;
 
            CompleteRingSet(const CompleteRingSet&);
 
            CompleteRingSet& operator=(const CompleteRingSet&);
 
            void init(const MolecularGraph&);
            void reduce();
 
            EdgePtr allocEdge(const EdgePtr&, const EdgePtr&, Node*, Node*, bool);
            EdgePtr allocEdge(const Bond&, Node*, Node*);
 
            class Node
            {
 
                typedef std::list<EdgePtr> EdgeList;
 
              public:
                typedef EdgeList::iterator EdgeIterator;
 
                struct GreaterCmpFunc
                {
 
                    bool operator()(const Node*, const Node*) const;
                };
 
                Node(std::size_t idx):
                    index(idx) {}
 
                EdgeIterator addEdge(const EdgePtr&);
                void         removeEdge(const EdgeIterator&);
 
                EdgeIterator getEdgesBegin();
                EdgeIterator getEdgesEnd();
 
                std::size_t getIndex() const;
 
              private:
                std::size_t index;
                EdgeList    edges;
            };
 
            class Edge
            {
 
              public:
                void init(const EdgePtr& this_edge, const MolecularGraph*, const Bond&, Node*, Node*);
                void init(const EdgePtr& this_edge, const EdgePtr&, const EdgePtr&, Node*, Node*, bool);
 
                bool intersects(const EdgePtr&) const;
 
                Fragment::SharedPointer createRing(const MolecularGraph*) const;
 
                Node*                     getNeighbor(const Node*) const;
                const Node::EdgeIterator& getEdgeListIterator(const Node*) const;
 
              private:
                Node*                nodes[2];
                Node::EdgeIterator   edgeListIters[2];
                Util::BitSet         bondPath;
                Util::BitSet         nodePath;
                mutable Util::BitSet tmpBitMask;
            };
 
            typedef std::vector<Node>                                                    NodeArray;
            typedef std::priority_queue<Node*, std::vector<Node*>, Node::GreaterCmpFunc> NodeQueue;
 
            EdgeCache             edgeCache;
            const MolecularGraph* molGraph;
            NodeArray             nodes;
            NodeQueue             nodeQueue;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_COMPLETERINGSET_HPP