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<div class="title">tetraplanar.h</div> </div>
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<a href="tetraplanar_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"> tetraplanar.h - OBTetraPlanarStereo</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_TETRAPLANAR_H</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span><span class="preprocessor">#define OB_TETRAPLANAR_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include "<a class="code" href="stereo_8h.shtml" title="Process molecular stereochemistry information.">stereo.h</a>"</span>
<a name="l00028"></a>00028 <span class="preprocessor">#include <algorithm></span> <span class="comment">// std::rotate</span>
<a name="l00029"></a>00029
<a name="l00030"></a>00030 <span class="keyword">namespace </span>OpenBabel {
<a name="l00031"></a>00031
<a name="l00083"></a><a class="code" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml">00083</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml" title="Base class for handling and storing planar stereochemistry with 4 reference atoms.">OBTetraPlanarStereo</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBStereoBase.shtml" title="Base class for all stereochemistry classes.">OBStereoBase</a>
<a name="l00084"></a>00084 {
<a name="l00085"></a>00085 <span class="keyword">public</span>:
<a name="l00086"></a>00086 <a class="code" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml" title="Base class for handling and storing planar stereochemistry with 4 reference atoms.">OBTetraPlanarStereo</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> *mol);
<a name="l00087"></a>00087 <span class="keyword">virtual</span> ~<a class="code" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml" title="Base class for handling and storing planar stereochemistry with 4 reference atoms.">OBTetraPlanarStereo</a>();
<a name="l00088"></a>00088
<a name="l00089"></a>00089 <span class="keyword">template</span> <<span class="keyword">typename</span> ConfigType>
<a name="l00090"></a><a class="code" href="classOpenBabel_1_1OBTetraPlanarStereo.shtml#a2feb933d2ed497f473d610552e77d529">00090</a> <span class="keyword">static</span> ConfigType ToConfig(<span class="keyword">const</span> ConfigType &cfg, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> start,
<a name="l00091"></a>00091 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37c">OBStereo::Shape</a> shape = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37ca0ab366e13e0cfd59ccb06cd77b673bca">OBStereo::ShapeU</a>)
<a name="l00092"></a>00092 {
<a name="l00093"></a>00093 ConfigType result = cfg;
<a name="l00094"></a>00094 result.shape = shape;
<a name="l00095"></a>00095
<a name="l00096"></a>00096 <span class="comment">// convert from U/Z/4 to U shape</span>
<a name="l00097"></a>00097 <span class="keywordflow">switch</span> (cfg.shape) {
<a name="l00098"></a>00098 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37ca0ab366e13e0cfd59ccb06cd77b673bca">OBStereo::ShapeU</a>:
<a name="l00099"></a>00099 <span class="keywordflow">break</span>;
<a name="l00100"></a>00100 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37cacbf3a0dadf9e3e7a8dd4f0a81f8b010d">OBStereo::ShapeZ</a>:
<a name="l00101"></a>00101 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(result.refs, 2, 3); <span class="comment">// convert to U shape</span>
<a name="l00102"></a>00102 <span class="keywordflow">break</span>;
<a name="l00103"></a>00103 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37cafb39b2d794a5fd22489031455416fa31">OBStereo::Shape4</a>:
<a name="l00104"></a>00104 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(result.refs, 1, 2); <span class="comment">// convert to U shape</span>
<a name="l00105"></a>00105 <span class="keywordflow">break</span>;
<a name="l00106"></a>00106 }
<a name="l00107"></a>00107
<a name="l00108"></a>00108
<a name="l00109"></a>00109 <span class="comment">// since refs are U shaped we can rotate the refs lexicographically</span>
<a name="l00110"></a>00110 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> i = 0; i < 4; ++i) {
<a name="l00111"></a>00111 std::rotate(result.refs.begin(), result.refs.begin() + 1, result.refs.end());
<a name="l00112"></a>00112 <span class="comment">// start at refs[0]?</span>
<a name="l00113"></a>00113 <span class="keywordflow">if</span> (result.refs.at(0) == start)
<a name="l00114"></a>00114 <span class="keywordflow">break</span>;
<a name="l00115"></a>00115 }
<a name="l00116"></a>00116
<a name="l00117"></a>00117 <span class="comment">// convert from U to desired U/Z/4</span>
<a name="l00118"></a>00118 <span class="comment">// (don't change refs[0]!)</span>
<a name="l00119"></a>00119 <span class="keywordflow">switch</span> (shape) {
<a name="l00120"></a>00120 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37ca0ab366e13e0cfd59ccb06cd77b673bca">OBStereo::ShapeU</a>:
<a name="l00121"></a>00121 <span class="keywordflow">break</span>;
<a name="l00122"></a>00122 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37cacbf3a0dadf9e3e7a8dd4f0a81f8b010d">OBStereo::ShapeZ</a>:
<a name="l00123"></a>00123 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(result.refs, 2, 3); <span class="comment">// convert to Z shape</span>
<a name="l00124"></a>00124 <span class="keywordflow">break</span>;
<a name="l00125"></a>00125 <span class="keywordflow">case</span> <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a55b506070847a13554f8b879c1bfb37cafb39b2d794a5fd22489031455416fa31">OBStereo::Shape4</a>:
<a name="l00126"></a>00126 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(result.refs, 1, 2); <span class="comment">// convert to 4 shape</span>
<a name="l00127"></a>00127 <span class="keywordflow">break</span>;
<a name="l00128"></a>00128 }
<a name="l00129"></a>00129
<a name="l00130"></a>00130 <span class="keywordflow">return</span> result;
<a name="l00131"></a>00131 }
<a name="l00132"></a>00132
<a name="l00133"></a>00133 };
<a name="l00134"></a>00134
<a name="l00135"></a>00135 }
<a name="l00136"></a>00136
<a name="l00137"></a>00137 <span class="preprocessor">#endif</span>
<a name="l00138"></a>00138 <span class="preprocessor"></span>
</pre></div></div>
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