pointgroup.h
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00001 /********************************************************************** 00002 pointgroup.h - Brute force point group symmetry detection 00003 00004 Copyright (C) 1996, 2003 S. Patchkovskii, [email protected] 00005 Some portions Copyright (C) 2007 by Geoffrey R. Hutchison 00006 00007 This file is part of the Open Babel project. 00008 For more information, see <http://openbabel.org/> 00009 00010 This program is free software; you can redistribute it and/or modify 00011 it under the terms of the GNU General Public License as published by 00012 the Free Software Foundation version 2 of the License. 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_POINTGROUP_H 00021 #define OB_POINTGROUP_H 00022 00023 #include <openbabel/babelconfig.h> 00024 00025 #include <string> 00026 00027 #include <openbabel/mol.h> 00028 00029 namespace OpenBabel 00030 { 00031 00032 class PointGroupPrivate; 00033 00042 class OBAPI OBPointGroup 00043 { 00044 public: 00045 OBPointGroup(); 00046 ~OBPointGroup(); 00047 00049 void Setup(OBMol *); 00050 00052 const char *IdentifyPointGroup(); 00053 00054 protected: 00055 PointGroupPrivate *d; 00056 00057 }; // class OBPointGroup 00058 00059 }// namespace OpenBabel 00060 00061 #endif // OB_POINT_GROUP_H 00062
