CIPPriorityCalculator.hpp

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/* 
 * CIPPriorityCalculator.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_CIPPRIORITYCALCULATOR_HPP
#define CDPL_CHEM_CIPPRIORITYCALCULATOR_HPP
 
#include <cstddef>
#include <vector>
#include <functional>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Util/Array.hpp"
#include "CDPL/Util/ObjectStack.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
 
        class CDPL_CHEM_API CIPPriorityCalculator
        {
 
          public:
            typedef std::function<std::size_t(const Atom&)> ImplicitHydrogenCountFunction;
 
            CIPPriorityCalculator();
 
            CIPPriorityCalculator(const MolecularGraph& molgraph, Util::STArray& priorities);
 
            void setImplicitHydrogenCountFunction(const ImplicitHydrogenCountFunction& func);
 
            const ImplicitHydrogenCountFunction& getImplicitHydrogenCountFunction();
 
            void calculate(const MolecularGraph& molgraph, Util::STArray& priorities);
 
          private:
            class AtomNode;
 
            CIPPriorityCalculator(const CIPPriorityCalculator&);
 
            CIPPriorityCalculator& operator=(const CIPPriorityCalculator&);
 
            void init(const MolecularGraph&, Util::STArray&);
            void determinePriorities(Util::STArray&);
 
            AtomNode* allocNode(std::size_t p);
 
            typedef std::vector<AtomNode*> NodeList;
 
            class AtomNode
            {
 
              public:
                void clear();
 
                void addNbrNode(AtomNode*);
 
                void setNewPriority(std::size_t);
 
                void updateNbrList();
                void updatePriority();
 
                void setPriority(std::size_t p);
 
                std::size_t getPriority() const;
 
                struct LessCmpFunc
                {
 
                    bool operator()(const AtomNode*, const AtomNode*) const;
                };
 
                struct PriorityLessCmpFunc
                {
 
                    bool operator()(const AtomNode*, const AtomNode*) const;
                };
 
                struct PriorityGreaterCmpFunc
                {
 
                    bool operator()(const AtomNode*, const AtomNode*) const;
                };
 
              private:
                std::size_t priority;
                std::size_t newPriority;
                NodeList    nbrNodes;
            };
 
            typedef Util::ObjectStack<AtomNode> NodeCache;
 
            NodeCache                     nodeCache;
            NodeList                      expAtomNodes;
            NodeList                      atomNodes;
            ImplicitHydrogenCountFunction implHCountFunc;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_CIPPRIORITYCALCULATOR_HPP