AtomSSSRRingSizeMatchExpression.hpp

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/* 
 * AtomSSSRRingSizeMatchExpression.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_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP
#define CDPL_CHEM_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP
 
#include <memory>
 
#include "CDPL/Chem/MatchExpression.hpp"
#include "CDPL/Chem/MolecularGraphFunctions.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        template <typename MatchFunc>
        class AtomSSSRRingSizeMatchExpression : public MatchExpression<Atom, MolecularGraph>
        {
 
          public:
            typedef std::shared_ptr<AtomSSSRRingSizeMatchExpression> SharedPointer;
 
            AtomSSSRRingSizeMatchExpression(std::size_t ring_size):
                ringSize(ring_size) {}
 
            bool operator()(const Atom& query_atom, const MolecularGraph& query_molgraph, const Atom& target_atom,
                            const MolecularGraph& target_molgraph, const Base::Any& aux_data) const;
 
          private:
            std::size_t ringSize;
            MatchFunc   matchFunc;
        };
    } // namespace Chem
} // namespace CDPL
 
 
// Implementation
 
template <typename MatchFunc>
bool CDPL::Chem::AtomSSSRRingSizeMatchExpression<MatchFunc>::operator()(const Atom&, const MolecularGraph&,
                                                                        const Atom& target_atom, const MolecularGraph& target_molgraph,
                                                                        const Base::Any&) const
{
    const FragmentList& sssr = *getSSSR(target_molgraph);
 
    for (FragmentList::ConstElementIterator it = sssr.getElementsBegin(), end = sssr.getElementsEnd(); it != end; ++it) {
        const Fragment& ring = *it;
 
        if (!ring.containsAtom(target_atom))
            continue;
 
        if (matchFunc(ring.getNumAtoms(), ringSize))
            return true;
    }
 
    return false;
}
 
#endif // CDPL_CHEM_ATOMSSSRRINGSIZEMATCHEXPRESSION_HPP