Open Babel: tetrahedral.h Source File

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# tetrahedral.h

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    00001 /**********************************************************************
    00002   tetrahedral.h - OBTetrahedralStereo
    00003
    00004   Copyright (C) 2009 by Tim Vandermeersch
    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 modify
    00010   it under the terms of the GNU General Public License as published by
    00011   the Free Software Foundation; either version 2 of the License, or
    00012   (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   You should have received a copy of the GNU General Public License
    00020   along with this program; if not, write to the Free Software
    00021   Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
    00022   02110-1301, USA.
    00023  **********************************************************************/
    00024 #ifndef OB_TETRAHEDRAL_H
    00025 #define OB_TETRAHEDRAL_H
    00026
    00027 #include <openbabel/stereo/tetranonplanar.h>
    00028
    00029 namespace OpenBabel {
    00030
    00033
    00058 class OBAPI OBTetrahedralStereo : public OBTetraNonPlanarStereo
    00059 {
    00060   public:
    00061 #ifndef SWIG
    00062
    00084     struct OBAPI Config
    00085     {
    00091       Config() : center(OBStereo::NoRef), from(OBStereo::NoRef),
    00092           winding(OBStereo::Clockwise), view(OBStereo::ViewFrom),
    00093           specified(true)
    00094       {  }
    00104       Config(unsigned long _center, unsigned long from_or_towards,
    00105           const OBStereo::Refs &_refs, OBStereo::Winding _winding = OBStereo::Clockwise,
    00106           OBStereo::View _view = OBStereo::ViewFrom) : center(_center),
    00107           from(from_or_towards), refs(_refs), winding(_winding), view(_view),
    00108           specified(true)
    00109       {  }
    00149       bool operator==(const Config &other) const;
    00155       bool operator!=(const Config &other) const
    00156       {
    00157         return !(*this == other);
    00158       }
    00159
    00164       unsigned long center; //<! The center (chiral) atom id.
    00172       union {
    00173         unsigned long from; //<! The viewing from atom id.
    00174         unsigned long towards; //<! The viewing towards id.
    00175       };
    00176       OBStereo::Refs refs;
    00177       OBStereo::Winding winding; //<! The winding for the 3 reference ids.
    00178       OBStereo::View view;
    00179       bool specified;
    00180
    00181
    00182     };
    00183 #endif
    00184
    00187     OBTetrahedralStereo(OBMol *mol);
    00191     virtual ~OBTetrahedralStereo();
    00192
    00195
    00199     OBStereo::Type GetType() const { return OBStereo::Tetrahedral; }
    00204     bool IsValid() const;
    00205 #ifndef SWIG
    00206
    00209     void SetConfig(const Config &config);
    00213     Config GetConfig(OBStereo::Winding winding = OBStereo::Clockwise,
    00214         OBStereo::View view = OBStereo::ViewFrom) const;
    00218     Config GetConfig(unsigned long from_or_towards,
    00219         OBStereo::Winding winding = OBStereo::Clockwise,
    00220         OBStereo::View view = OBStereo::ViewFrom) const;
    00221 #endif
    00222
    00228     bool operator==(const OBTetrahedralStereo &other) const;
    00234     bool operator!=(const OBTetrahedralStereo &other) const
    00235     {
    00236       return !(*this == other);
    00237     }
    00239
    00240     /*
    00241      * Implement OBGenericData::Clone().
    00242      */
    00243     OBGenericData* Clone(OBBase *mol) const;
    00244   private:
    00245     Config m_cfg;
    00246 };
    00248 // end addtogroup doxygen
    00249
    00250 } // namespace OpenBabel
    00251
    00252 #ifndef SWIG
    00253 namespace std {
    00254
    00257
    00275 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo &ts);
    00291 OBAPI ostream& operator<<(ostream &out, const OpenBabel::OBTetrahedralStereo::Config &cfg);
    00292
    00294
    00295 } // namespace std
    00296 #endif // SWIG
    00297
    00298 #endif
    00299

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