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<div class="title">tetrahedral.h</div> </div>
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<a href="tetrahedral_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment"> tetrahedral.h - OBTetrahedralStereo</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment"> Copyright (C) 2009 by Tim Vandermeersch</span>
<a name="l00005"></a>00005 <span class="comment"></span>
<a name="l00006"></a>00006 <span class="comment"> This file is part of the Open Babel project.</span>
<a name="l00007"></a>00007 <span class="comment"> For more information, see <http://openbabel.org/></span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment"> This program is free software; you can redistribute it and/or modify</span>
<a name="l00010"></a>00010 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
<a name="l00011"></a>00011 <span class="comment"> the Free Software Foundation; either version 2 of the License, or</span>
<a name="l00012"></a>00012 <span class="comment"> (at your option) any later version.</span>
<a name="l00013"></a>00013 <span class="comment"></span>
<a name="l00014"></a>00014 <span class="comment"> This program is distributed in the hope that it will be useful,</span>
<a name="l00015"></a>00015 <span class="comment"> but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00016"></a>00016 <span class="comment"> MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00017"></a>00017 <span class="comment"> GNU General Public License for more details.</span>
<a name="l00018"></a>00018 <span class="comment"></span>
<a name="l00019"></a>00019 <span class="comment"> You should have received a copy of the GNU General Public License</span>
<a name="l00020"></a>00020 <span class="comment"> along with this program; if not, write to the Free Software</span>
<a name="l00021"></a>00021 <span class="comment"> Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA</span>
<a name="l00022"></a>00022 <span class="comment"> 02110-1301, USA.</span>
<a name="l00023"></a>00023 <span class="comment"> **********************************************************************/</span>
<a name="l00024"></a>00024 <span class="preprocessor">#ifndef OB_TETRAHEDRAL_H</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span><span class="preprocessor">#define OB_TETRAHEDRAL_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="tetranonplanar_8h.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">openbabel/stereo/tetranonplanar.h</a>></span>
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="keyword">namespace </span>OpenBabel {
<a name="l00030"></a>00030
<a name="l00033"></a>00033
<a name="l00058"></a><a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml">00058</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a>
<a name="l00059"></a>00059 {
<a name="l00060"></a>00060 <span class="keyword">public</span>:
<a name="l00061"></a>00061 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00062"></a>00062 <span class="preprocessor"></span>
<a name="l00084"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">00084</a> <span class="keyword">struct </span>OBAPI <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a>
<a name="l00085"></a>00085 {
<a name="l00091"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a539a941e29cde8d13e413c515d9801cd">00091</a> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a>() : center(<a class="code" href="structOpenBabel_1_1OBStereo.shtml" title="Placeholder for enums & Ref/Refs related functions.">OBStereo</a>::NoRef), from(<a class="code" href="structOpenBabel_1_1OBStereo.shtml" title="Placeholder for enums & Ref/Refs related functions.">OBStereo</a>::NoRef),
<a name="l00092"></a>00092 winding(<a class="code" href="structOpenBabel_1_1OBStereo.shtml" title="Placeholder for enums & Ref/Refs related functions.">OBStereo</a>::Clockwise), view(<a class="code" href="structOpenBabel_1_1OBStereo.shtml" title="Placeholder for enums & Ref/Refs related functions.">OBStereo</a>::ViewFrom),
<a name="l00093"></a>00093 specified(true)
<a name="l00094"></a>00094 { }
<a name="l00104"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a1410755ad2d5b4c0f3a6b9f0c9f04789">00104</a> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a>(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> _center, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> from_or_towards,
<a name="l00105"></a>00105 <span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> &_refs, <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> _winding = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>,
<a name="l00106"></a>00106 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> _view = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>) : center(_center),
<a name="l00107"></a>00107 from(from_or_towards), refs(_refs), winding(_winding), view(_view),
<a name="l00108"></a>00108 specified(true)
<a name="l00109"></a>00109 { }
<a name="l00149"></a>00149 <span class="keywordtype">bool</span> <a class="code" href="namespaceOpenBabel.shtml#ac001b331f648fbbd8590576f59d4d2ab">operator==</a>(<span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> &other) <span class="keyword">const</span>;
<a name="l00155"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3f058aa3902997deaaefc72fe0355477">00155</a> <span class="keywordtype">bool</span> operator!=(<span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> &other)<span class="keyword"> const</span>
<a name="l00156"></a>00156 <span class="keyword"> </span>{
<a name="l00157"></a>00157 <span class="keywordflow">return</span> !(*<span class="keyword">this</span> == other);
<a name="l00158"></a>00158 }
<a name="l00159"></a>00159
<a name="l00164"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a822b3ed2ceea391277903da02d1fd0a2">00164</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a822b3ed2ceea391277903da02d1fd0a2">center</a>; <span class="comment">//<! The center (chiral) atom id.</span>
<a name="l00172"></a>00172 <span class="comment"></span> <span class="keyword">union </span>{
<a name="l00173"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3237fb5e8bbcbececce85cb5d85195b6">00173</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3237fb5e8bbcbececce85cb5d85195b6">from</a>; <span class="comment">//<! The viewing from atom id.</span>
<a name="l00174"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#aa88a28c7375e3d579bb0c28ef8a1cb57">00174</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#aa88a28c7375e3d579bb0c28ef8a1cb57">towards</a>; <span class="comment">//<! The viewing towards id.</span>
<a name="l00175"></a>00175 };
<a name="l00176"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3e3f2a8fefc9f694040bbb8685cb61e1">00176</a> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3e3f2a8fefc9f694040bbb8685cb61e1" title="The 3 reference ids.">refs</a>;
<a name="l00177"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a4ea32436f7428861ff7d4543570f4451">00177</a> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a4ea32436f7428861ff7d4543570f4451">winding</a>; <span class="comment">//<! The winding for the 3 reference ids.</span>
<a name="l00178"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3a41b22504236f1bc6908201a3289184">00178</a> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3a41b22504236f1bc6908201a3289184" title="Specify viewing from or towards the atom with from/towards id.">view</a>;
<a name="l00179"></a><a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#ad137707f900f599f5f403d9639e2aec3">00179</a> <span class="keywordtype">bool</span> specified;
<a name="l00180"></a>00180
<a name="l00181"></a>00181
<a name="l00182"></a>00182 };
<a name="l00183"></a>00183 <span class="preprocessor">#endif</span>
<a name="l00184"></a>00184 <span class="preprocessor"></span>
<a name="l00187"></a>00187 <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> *mol);
<a name="l00191"></a>00191 <span class="keyword">virtual</span> ~<a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a>();
<a name="l00192"></a>00192
<a name="l00195"></a>00195
<a name="l00199"></a><a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml#a25d3547525ae04f2769c976552a55b34">00199</a> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a1d1cfd8ffb84e947f82999c682b666a7">OBStereo::Type</a> <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml#a25d3547525ae04f2769c976552a55b34">GetType</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a1d1cfd8ffb84e947f82999c682b666a7a398755acaa38c780e5a4dc5db1c205be" title="tetrahedral">OBStereo::Tetrahedral</a>; }
<a name="l00204"></a>00204 <span class="keywordtype">bool</span> IsValid() <span class="keyword">const</span>;
<a name="l00205"></a>00205 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00206"></a>00206 <span class="preprocessor"></span>
<a name="l00209"></a>00209 <span class="keywordtype">void</span> SetConfig(<span class="keyword">const</span> Config &config);
<a name="l00213"></a>00213 Config GetConfig(<a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> winding = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>,
<a name="l00214"></a>00214 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> view = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>) <span class="keyword">const</span>;
<a name="l00218"></a>00218 Config GetConfig(<span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> from_or_towards,
<a name="l00219"></a>00219 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> winding = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>,
<a name="l00220"></a>00220 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> view = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>) <span class="keyword">const</span>;
<a name="l00221"></a>00221 <span class="preprocessor">#endif</span>
<a name="l00222"></a>00222 <span class="preprocessor"></span>
<a name="l00228"></a>00228 <span class="keywordtype">bool</span> <a class="code" href="namespaceOpenBabel.shtml#ac001b331f648fbbd8590576f59d4d2ab">operator==</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a> &other) <span class="keyword">const</span>;
<a name="l00234"></a><a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml#af7131dc819715522744c42ab9fb30df8">00234</a> <span class="keywordtype">bool</span> operator!=(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OBTetrahedralStereo</a> &other)<span class="keyword"> const</span>
<a name="l00235"></a>00235 <span class="keyword"> </span>{
<a name="l00236"></a>00236 <span class="keywordflow">return</span> !(*<span class="keyword">this</span> == other);
<a name="l00237"></a>00237 }
<a name="l00239"></a>00239
<a name="l00240"></a>00240 <span class="comment">/*</span>
<a name="l00241"></a>00241 <span class="comment"> * Implement OBGenericData::Clone().</span>
<a name="l00242"></a>00242 <span class="comment"> */</span>
<a name="l00243"></a>00243 <a class="code" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>* Clone(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a> *mol) <span class="keyword">const</span>;
<a name="l00244"></a>00244 <span class="keyword">private</span>:
<a name="l00245"></a>00245 Config m_cfg;
<a name="l00246"></a>00246 };
<a name="l00248"></a>00248 <span class="comment">// end addtogroup doxygen</span>
<a name="l00249"></a>00249
<a name="l00250"></a>00250 } <span class="comment">// namespace OpenBabel</span>
<a name="l00251"></a>00251
<a name="l00252"></a>00252 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00253"></a>00253 <span class="preprocessor"></span><span class="keyword">namespace </span>std {
<a name="l00254"></a>00254
<a name="l00257"></a>00257
<a name="l00275"></a>00275 OBAPI ostream& <a class="code" href="namespaceOpenBabel.shtml#a70c653ee69fdbd27f77d430e4aed3cad" title="Prints a representation of the vector as a row vector of the form "<0.1,1,2>".">operator<<</a>(ostream &out, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBTetrahedralStereo.shtml" title="Class for handling and storing tetrahedral atom stereochemistry.">OpenBabel::OBTetrahedralStereo</a> &ts);
<a name="l00291"></a>00291 OBAPI ostream& <a class="code" href="namespaceOpenBabel.shtml#a70c653ee69fdbd27f77d430e4aed3cad" title="Prints a representation of the vector as a row vector of the form "<0.1,1,2>".">operator<<</a>(ostream &out, <span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">OpenBabel::OBTetrahedralStereo::Config</a> &cfg);
<a name="l00292"></a>00292
<a name="l00294"></a>00294
<a name="l00295"></a>00295 } <span class="comment">// namespace std</span>
<a name="l00296"></a>00296 <span class="preprocessor">#endif // SWIG</span>
<a name="l00297"></a>00297 <span class="preprocessor"></span>
<a name="l00298"></a>00298 <span class="preprocessor">#endif</span>
<a name="l00299"></a>00299 <span class="preprocessor"></span>
</pre></div></div>
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