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<div class="title">chiral.h</div> </div>
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<a href="chiral_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">chiral.h - Detect chiral atoms and molecules.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison</span>
<a name="l00006"></a>00006 <span class="comment"></span>
<a name="l00007"></a>00007 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00008"></a>00008 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00011"></a>00011 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00012"></a>00012 <span class="comment">the Free Software Foundation version 2 of the License.</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
<a name="l00020"></a>00020 <span class="preprocessor">#ifndef OB_CHIRAL_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_CHIRAL_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <vector></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <<a class="code" href="matrix_8h.shtml" title="Operations on arbitrary-sized matrix.">openbabel/matrix.h</a>></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="keyword">namespace </span>OpenBabel
<a name="l00027"></a>00027 {
<a name="l00028"></a>00028
<a name="l00030"></a>00030 OBAPI <span class="keywordtype">void</span> <a class="code" href="namespaceOpenBabel.shtml#af4c135379236431c7436651de978ef32" title="Calculate the Graph Potentials of a molecule.">GraphPotentials</a>(OBMol &mol, std::vector<double> &pot);
<a name="l00032"></a>00032 OBAPI <span class="keywordtype">void</span> <a class="code" href="namespaceOpenBabel.shtml#a49d9094d3843107b37a072e7e4597fc3">construct_g_matrix</a>(OBMol &mol, std::vector<std::vector<double> > &m);
<a name="l00034"></a>00034 OBAPI <span class="keywordtype">void</span> <a class="code" href="namespaceOpenBabel.shtml#ae050b0cbe133308c07688d2438155504">construct_c_matrix</a>(OBMol &mol, std::vector<std::vector<double > > &m);
<a name="l00035"></a>00035
<a name="l00037"></a>00037 OBAPI <span class="keywordtype">double</span> <a class="code" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">CalcSignedVolume</a>(OBMol &mol,OBAtom*,<span class="keywordtype">bool</span> ReZeroZ=<span class="keyword">true</span>);
<a name="l00039"></a>00039 OBAPI <span class="keywordtype">double</span> <a class="code" href="namespaceOpenBabel.shtml#a07c3e3dff340f78121cc2c15da53cdb2" title="Calculate a signed volume given a set of 4 coordinates.">signed_volume</a>(<span class="keyword">const</span> vector3 &a, <span class="keyword">const</span> vector3 &b, <span class="keyword">const</span> vector3 &c, <span class="keyword">const</span> vector3 &d);
<a name="l00041"></a>00041 OBAPI <span class="keywordtype">void</span> <a class="code" href="namespaceOpenBabel.shtml#ad7009a91e72c28783be5346611efde3e">GetChirality</a>(OBMol &mol, std::vector<int> &chirality);
<a name="l00043"></a>00043 OBAPI <span class="keywordtype">int</span> <a class="code" href="namespaceOpenBabel.shtml#a7483e613b770424c7f1ff797900b9987">GetParity4Ref</a>(std::vector<unsigned int> pref);
<a name="l00045"></a>00045 OBAPI <span class="keywordtype">bool</span> <a class="code" href="namespaceOpenBabel.shtml#abefbf418290927a56b3d124d3cc646d7">CorrectChirality</a>(OBMol &mol, OBAtom *atm, <a class="code" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8">atomreftype</a> i=<a class="code" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8a37943061a284187ff6e555ac7093f528">input</a>, <a class="code" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8">atomreftype</a> o=<a class="code" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8ae6eb596f7e638118128651043ff38545">output</a>);
<a name="l00046"></a>00046
<a name="l00047"></a>00047 }
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="preprocessor">#endif // OB_CHIRAL_H</span>
<a name="l00050"></a>00050 <span class="preprocessor"></span>
</pre></div></div>
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