spacegroup.h
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00001 /********************************************************************** 00002 spacegroup.h - Handle Crystallographic Space Groups. 00003 00004 Copyright (C) 2007 by Jean Bréfort 00005 00006 This file is part of the Open Babel project. 00007 For more information, see <http://openbabel.org/> 00008 00009 This program is free software; you can redistribute it and/or 00010 modify it under the terms of the GNU General Public License as 00011 published by the Free Software Foundation; either version 2 of the 00012 License, or (at your option) any later version. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 ***********************************************************************/ 00019 00020 #ifndef OB_SPACE_GROUP_H 00021 #define OB_SPACE_GROUP_H 00022 00023 #include <openbabel/math/transform3d.h> 00024 #include <string> 00025 #include <list> 00026 00027 namespace OpenBabel 00028 { 00029 00035 class OBAPI SpaceGroup 00036 { 00037 public: 00038 SpaceGroup(); 00039 ~SpaceGroup(); 00040 00041 void SetHMName(const char *name) 00042 { m_HM = name; } 00043 void SetHMName(const std::string &name) 00044 { m_HM = name; } 00045 void SetHallName(const char *name) 00046 { m_Hall = name; } 00047 void SetHallName(const std::string &name) 00048 { m_Hall = name; } 00049 void SetId(unsigned n) 00050 { m_id = n; } 00051 void AddTransform(const std::string &s); 00052 00053 const std::string & GetHMName() const 00054 { return m_HM;} 00055 const std::string & GetHallName()const 00056 { return m_Hall;} 00057 unsigned GetId() const 00058 { return m_id; } 00059 std::list<vector3> Transform(const vector3 &v) const; 00060 00061 transform3d const * BeginTransform(transform3dIterator &i) const; 00062 transform3d const * NextTransform(transform3dIterator &i) const; 00063 00064 // static methods 00065 /* The name might be either a HM or Hall name */ 00066 static const SpaceGroup * GetSpaceGroup (char const *name); 00067 static const SpaceGroup * GetSpaceGroup (const std::string &name); 00068 static const SpaceGroup * GetSpaceGroup (unsigned id); 00069 static const SpaceGroup * Find (SpaceGroup* group); 00070 /* Use it if the space group is unknown (might happen if no database has 00071 been loaded or if the HM name is not usual. */ 00072 // Unfortunately, this seems to confuse the SWIG parser 00073 // Fortunately, it's not needed for the scripting bindings, 00074 // since this is internal code 00075 #ifndef SWIG 00076 void RegisterSpaceGroup (int nb = 0, ...); 00077 #endif 00078 00079 bool operator ==(const SpaceGroup &) const; 00080 int operator!=(const SpaceGroup &other) const 00081 { 00082 return !((*this) == other); 00083 } 00084 bool IsValid() const; 00085 00086 private: 00090 std::string m_HM; 00091 std::string m_Hall; 00092 unsigned int m_id; 00093 std::list<transform3d*> m_transforms; 00094 }; 00095 00096 } 00097 00098 #endif // OB_SPACE_GROUP_H 00099
