TorsionRuleMatcher.hpp

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/* 
 * TorsionRuleMatcher.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_CONFGEN_TORSIONRULEMATCHER_HPP
#define CDPL_CONFGEN_TORSIONRULEMATCHER_HPP
 
#include <vector>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/TorsionLibrary.hpp"
#include "CDPL/ConfGen/TorsionRuleMatch.hpp"
#include "CDPL/Chem/SubstructureSearch.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API TorsionRuleMatcher
        {
 
            typedef std::vector<TorsionRuleMatch> RuleMatchList;
 
          public:
            typedef RuleMatchList::const_iterator ConstMatchIterator;
 
            TorsionRuleMatcher();
 
            TorsionRuleMatcher(const TorsionLibrary::SharedPointer& lib);
 
            void findUniqueMappingsOnly(bool unique);
 
            bool findUniqueMappingsOnly() const;
 
            void findAllRuleMappings(bool all);
 
            bool findAllRuleMappings() const;
 
            void stopAtFirstMatchingRule(bool stop);
 
            bool stopAtFirstMatchingRule() const;
 
            void setTorsionLibrary(const TorsionLibrary::SharedPointer& lib);
 
            const TorsionLibrary::SharedPointer& getTorsionLibrary() const;
 
            std::size_t getNumMatches() const;
 
            const TorsionRuleMatch& getMatch(std::size_t idx) const;
 
            ConstMatchIterator getMatchesBegin() const;
 
            ConstMatchIterator getMatchesEnd() const;
 
            ConstMatchIterator begin() const;
 
            ConstMatchIterator end() const;
 
            bool findMatches(const Chem::Bond& bond, const Chem::MolecularGraph& molgraph, bool append = false);
 
          private:
            bool findMatchingRules(const TorsionCategory& tor_cat, const Chem::Bond& bond, const Chem::MolecularGraph& molgraph);
            bool getRuleMatches(const TorsionRule& rule, const Chem::Bond& bond, const Chem::MolecularGraph& molgraph);
            bool matchesCategory(const TorsionCategory& tor_cat, const Chem::Bond& bond, const Chem::MolecularGraph& molgraph);
 
            void outputMatch(const Chem::AtomBondMapping& ab_mapping, const Chem::Bond& bond, const TorsionRule& rule);
 
            std::size_t getCentralBondIndex(const Chem::MolecularGraph& ptn) const;
 
            TorsionLibrary::SharedPointer torLib;
            Chem::SubstructureSearch      subSearch;
            bool                          uniqueMappingsOnly;
            bool                          stopAtFirstRule;
            RuleMatchList                 matches;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_TORSIONRULEMATCHER_HPP