/**********************************************************************

spacegroup.h - Handle Crystallographic Space Groups.

Copyright (C) 2007 by Jean Bréfort

This file is part of the Open Babel project.

For more information, see <http://openbabel.org/>

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 2 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 OB_SPACE_GROUP_H

#define OB_SPACE_GROUP_H

#include <openbabel/math/transform3d.h>

#include <string>

#include <list>

namespace OpenBabel

{

  /** \class SpaceGroup spacegroup.h <openbabel/math/spacegroup.h>

      \brief Handle crystallographic space group symmetry

      \since version 2.2

      \sa transform3d

  */

  class OBAPI SpaceGroup

    {

      public:

        SpaceGroup();

        ~SpaceGroup();

        void SetHMName(const char *name);

        void SetHallName(const char *name)

          { m_Hall = name; }

        void SetId(unsigned n)

          { m_id = n; }

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

        const std::string & GetHMName() const

          { return m_HM;}

        const std::string & GetHallName()const

          { return m_Hall;}

        unsigned GetId() const

          { return m_id; }

        unsigned int GetOriginAlternative() const

            { return m_OriginAlternative; }

      std::list<vector3> Transform(const vector3 &v) const;

        transform3d const * BeginTransform(transform3dIterator &i) const;

        transform3d const * NextTransform(transform3dIterator &i) const;

        // static methods

        /* The name might be either a HM or Hall name */

        static const SpaceGroup * GetSpaceGroup (char const *name);

        static const SpaceGroup * GetSpaceGroup (const std::string &name);

        static const SpaceGroup * GetSpaceGroup (unsigned id);

        static const SpaceGroup * Find (SpaceGroup* group);

        /* Use it if the space group is unknown (might happen if no database has

         been loaded or if the HM name is not usual. */

        // Unfortunately, this seems to confuse the SWIG parser

        // Fortunately, it's not needed for the scripting bindings,

        // since this is internal code

#ifndef SWIG

        void RegisterSpaceGroup (int nb = 0, ...);

#endif

        bool operator ==(const SpaceGroup &) const;

        int operator!=(const SpaceGroup &other) const

          {

            return !((*this) == other);

          }

        bool IsValid() const;

        const int HEXAGONAL_ORIGIN;

      private:

        /**

         * Hermann-Mauguin Symbol, long version (e.g. "I m m a", "P 1 21 1")

         */

        std::string m_HM;

        std::string m_Hall;

        unsigned int m_id;

        unsigned int m_OriginAlternative;

        std::list<transform3d*> m_transforms;

    };

}

#endif // OB_SPACE_GROUP_H

//! \file spacegroup.h

//! \brief Handle Crystallographic Space Groups