pointgroup.h Source File

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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, Serguei.Patchkovskii@sympatico.ca
    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

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