spacegroup.h

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// -*- C++ -*-

/*
 * Gnome Chemistry Utils
 * spacegroup.h - Handle Crystallographic Space Groups.
 *
 * Copyright (C) 2007-2012 by Jean Bréfort
 *
 * This file was originally part of the Open Babel project.
 * For more information, see <http://openbabel.sourceforge.net/>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.

 * This program 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 General Public License for more details.
 */

#ifndef GCU_SPACE_GROUP_H
#define GCU_SPACE_GROUP_H

#include "macros.h"
#include <string>
#include <list>

namespace gcu
{

class Transform3d;
class Vector;

class SpaceGroup
{
friend class SpaceGroupPrivate;
public:
        SpaceGroup();
        ~SpaceGroup();

        void AddTransform(const std::string &s);

        std::list<Vector> Transform (Vector const &v) const;

        Transform3d const *GetFirstTransform (std::list <Transform3d*>::const_iterator &i) const;
        Transform3d const *GetNextTransform (std::list <Transform3d*>::const_iterator &i) const;

        // static methods
        /* The name might be either a HM or Hall name */
        static SpaceGroup const *GetSpaceGroup (char const *name);
        static SpaceGroup const *GetSpaceGroup (std::string const &name);
        static SpaceGroup const *GetSpaceGroup (unsigned id);
        static std::list <SpaceGroup const *> &GetSpaceGroups (unsigned id);
        static SpaceGroup const *Find (SpaceGroup* group);
        void RegisterSpaceGroup (int nb = 0, ...);

        bool operator ==(const SpaceGroup &group) const;
        int operator!=(const SpaceGroup &group) const {return !((*this) == group);}
        bool IsValid() const;
        unsigned GetTransformsNumber () const {return m_Transforms.size ();}

private:
        std::list<Transform3d*> m_Transforms;

GCU_PROP (std::string, HMName)
GCU_PROP (std::string, HallName)
GCU_PROP (unsigned, Id)
GCU_RO_PROP (unsigned, CoordinateAlternative)
};

}

#endif // GCU_SPACE_GROUP_H