MolecularComplexityCalculator.hpp

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/* 
 * MolecularComplexityCalculator.hpp 
 * 
 * Calculation of the molecular complexity 
 * (J. B. Hendrickson, P. Huang, A. G. Toczko, J. Chem. Inf. Comput. Sci. 1987, 27, 63-67) 
 *
 * 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_DESCR_MOLECULARCOMPLEXITYCALCULATOR_HPP
#define CDPL_DESCR_MOLECULARCOMPLEXITYCALCULATOR_HPP
 
#include <cstddef>
#include <map>
#include <set>
 
#include "CDPL/Descr/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
        class Bond;
    } // namespace Chem
 
    namespace Descr
    {
 
        class CDPL_DESCR_API MolecularComplexityCalculator
        {
 
          public:
            MolecularComplexityCalculator():
                complexity(0.0) {}
 
            MolecularComplexityCalculator(const Chem::MolecularGraph& molgraph);
 
            double calculate(const Chem::MolecularGraph& molgraph);
 
            double getResult() const;
 
          private:
            MolecularComplexityCalculator(const MolecularComplexityCalculator&);
 
            MolecularComplexityCalculator& operator=(const MolecularComplexityCalculator&);
 
            void processAtom(const Chem::Atom&);
            void processBond(const Chem::Bond&);
 
            void calcAtomTypeComplexity();
            void calcStructuralComplexity();
 
            class SymmetryTerm
            {
 
              public:
                SymmetryTerm(const Chem::MolecularGraph&, const Chem::Atom&);
 
                void incNumEquivAtoms();
 
                double getValue() const;
                double getEtaContribution() const;
                double getNumEquivAtoms() const;
 
                std::size_t getID() const;
 
              private:
                double      numEquivAtoms;
                std::size_t id;
                std::size_t hCount;
            };
 
            typedef std::map<std::size_t, SymmetryTerm> SymmetryTermMap;
 
            class PiBondTerm
            {
 
              public:
                PiBondTerm(std::size_t, std::size_t, std::size_t);
 
                double getCorrection(const SymmetryTermMap&) const;
 
                bool isRelevant(const SymmetryTermMap&) const;
 
                bool operator<(const PiBondTerm&) const;
 
              private:
                std::size_t symClassID1;
                std::size_t symClassID2;
                std::size_t order;
            };
 
            typedef std::map<std::size_t, std::size_t> AtomTypeCountMap;
            typedef std::set<PiBondTerm>               PiBondTermSet;
 
            const Chem::MolecularGraph* molGraph;
            SymmetryTermMap             symmetryTerms;
            AtomTypeCountMap            atomTypeCounts;
            PiBondTermSet               piBondTerms;
            std::size_t                 numHeavyAtoms;
            std::size_t                 numDoubleBonds;
            std::size_t                 numTripleBonds;
            double                      etaTotal;
            double                      atmTypeComplexity;
            double                      structComplexity;
            double                      complexity;
        };
    } // namespace Descr
} // namespace CDPL
 
#endif // CDPL_DESCR_MOLECULARCOMPLEXITYCALCULATOR_HPP