BasicBond.hpp

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/* 
 * BasicBond.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_BASICBOND_HPP
#define CDPL_CHEM_BASICBOND_HPP
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Bond.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class BasicMolecule;
        class BasicAtom;
 
        class CDPL_CHEM_API BasicBond : public Bond
        {
 
            friend class BasicMolecule;
            friend class BasicAtom;
 
          public:
            std::size_t getNumAtoms() const;
 
            const Molecule& getMolecule() const;
 
            Molecule& getMolecule();
 
            const Atom& getBegin() const;
 
            Atom& getBegin();
 
            const Atom& getEnd() const;
 
            Atom& getEnd();
 
            const Atom& getAtom(std::size_t idx) const;
 
            Atom& getAtom(std::size_t idx);
 
            bool containsAtom(const Atom& atom) const;
 
            std::size_t getAtomIndex(const Atom& atom) const;
 
            const Atom& getNeighbor(const Atom& atom) const;
 
            Atom& getNeighbor(const Atom& atom);
 
            std::size_t getIndex() const;
 
            void orderAtoms(const AtomCompareFunction& func);
 
            BasicBond& operator=(const BasicBond& bond);
 
            using Bond::operator=;
 
          private:
            BasicBond(BasicMolecule* mol);
 
            BasicBond(const BasicBond& bond);
 
            ~BasicBond();
 
            void setIndex(std::size_t idx);
 
            void setBegin(BasicAtom& atom);
            void setEnd(BasicAtom& atom);
 
            BasicMolecule* molecule;
            std::size_t    index;
            BasicAtom*     atoms[2];
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_BASICBOND_HPP