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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.sourceforge.net/>
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 

This file is part of the documentation for Open Babel, version 2.2.0.

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