AtomContainer.hpp

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/* 
 * AtomContainer.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_ATOMCONTAINER_HPP
#define CDPL_CHEM_ATOMCONTAINER_HPP
 
#include <cstddef>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/Entity3DContainer.hpp"
#include "CDPL/Chem/AtomCompareFunction.hpp"
#include "CDPL/Util/IndexedElementIterator.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Atom;
 
        class CDPL_CHEM_API AtomContainer : public Entity3DContainer
        {
 
            class ConstAtomAccessor;
            class AtomAccessor;
 
          public:
            typedef Util::IndexedElementIterator<const Atom, ConstAtomAccessor> ConstAtomIterator;
 
            typedef Util::IndexedElementIterator<Atom, AtomAccessor> AtomIterator;
 
            virtual std::size_t getNumAtoms() const = 0;
 
            virtual const Atom& getAtom(std::size_t idx) const = 0;
 
            virtual Atom& getAtom(std::size_t idx) = 0;
 
            ConstAtomIterator getAtomsBegin() const;
 
            ConstAtomIterator getAtomsEnd() const;
 
            AtomIterator getAtomsBegin();
 
            AtomIterator getAtomsEnd();
 
            ConstAtomIterator begin() const;
 
            ConstAtomIterator end() const;
 
            AtomIterator begin();
 
            AtomIterator end();
 
            virtual bool containsAtom(const Atom& atom) const = 0;
 
            virtual std::size_t getAtomIndex(const Atom& atom) const = 0;
 
            virtual std::size_t getNumEntities() const;
 
            virtual const Chem::Entity3D& getEntity(std::size_t idx) const;
 
            virtual Chem::Entity3D& getEntity(std::size_t idx);
 
            virtual void orderAtoms(const AtomCompareFunction& func) = 0;
 
            const AtomContainer& getAtoms() const
            {
                return *this;
            }
 
            AtomContainer& getAtoms()
            {
                return *this;
            }
 
          protected:
            virtual ~AtomContainer() {}
 
            AtomContainer& operator=(const AtomContainer& cntnr);
 
          private:
            class CDPL_CHEM_API ConstAtomAccessor
            {
 
              public:
                ConstAtomAccessor(const AtomAccessor& accessor):
                    container(accessor.container) {}
 
                ConstAtomAccessor(const AtomContainer* cntnr):
                    container(cntnr) {}
 
                const Atom& operator()(std::size_t idx) const
                {
                    return container->getAtom(idx);
                }
 
                bool operator==(const ConstAtomAccessor& accessor) const
                {
                    return (container == accessor.container);
                }
 
                ConstAtomAccessor& operator=(const AtomAccessor& accessor)
                {
                    container = accessor.container;
                    return *this;
                }
 
              private:
                const AtomContainer* container;
            };
 
            class CDPL_CHEM_API AtomAccessor
            {
 
                friend class ConstAtomAccessor;
 
              public:
                AtomAccessor(AtomContainer* cntnr):
                    container(cntnr) {}
 
                Atom& operator()(std::size_t idx) const
                {
                    return container->getAtom(idx);
                }
 
                bool operator==(const AtomAccessor& accessor) const
                {
                    return (container == accessor.container);
                }
 
              private:
                AtomContainer* container;
            };
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_ATOMCONTAINER_HPP