SubstructureEditor.hpp

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/* 
 * SubstructureEditor.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_SUBSTRUCTUREEDITOR_HPP
#define CDPL_CHEM_SUBSTRUCTUREEDITOR_HPP
 
#include <cstddef>
#include <vector>
#include <memory>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MolecularGraph.hpp"
#include "CDPL/Chem/SubstructureSearch.hpp"
#include "CDPL/Util/BitSet.hpp"
#include "CDPL/Util/ObjectStack.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Molecule;
 
        class CDPL_CHEM_API SubstructureEditor
        {
 
          public:
            typedef std::shared_ptr<SubstructureEditor> SharedPointer;
 
            SubstructureEditor();
 
            SubstructureEditor(const SubstructureEditor& editor);
 
            ~SubstructureEditor();
 
            void addSearchPattern(const Chem::MolecularGraph::SharedPointer& pattern);
 
 
            
            void addExcludePattern(const Chem::MolecularGraph::SharedPointer& pattern);
 
            void clearSearchPatterns();
 
            void clearExcludePatterns();
 
            SubstructureEditor& operator=(const SubstructureEditor& gen);
 
          private:
            struct SubstructPattern
            {
 
                SubstructPattern(const Chem::MolecularGraph::SharedPointer& ptn, bool unique_mpgs):
                    pattern(ptn), subSearch(new Chem::SubstructureSearch(*ptn))
                {
                    subSearch->uniqueMappingsOnly(unique_mpgs);
                }
 
                MolecularGraph::SharedPointer     pattern;
                SubstructureSearch::SharedPointer subSearch;
            };
 
            typedef std::vector<SubstructPattern>     SubstructPatternList;
 
            const Chem::MolecularGraph* molGraph;
            SubstructPatternList        searchPatterns;
            SubstructPatternList        excludePatterns;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_SUBSTRUCTUREEDITOR_HPP