spacegroup.h

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/**********************************************************************
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 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:
 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