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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<title>OBGraphSym Class Reference</title>
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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
<li class="navelem"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml">OBGraphSym</a> </li>
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<a href="#pub-methods">Public Member Functions</a> |
<a href="#pub-static-attribs">Static Public Attributes</a> </div>
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<div class="title">OBGraphSym Class Reference</div> </div>
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<!-- doxytag: class="OpenBabel::OBGraphSym" -->
<p><code>#include <<a class="el" href="graphsym_8h_source.shtml">openbabel/graphsym.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBGraphSym-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#ab2b78319f588bac47323cfd3aaca8c7c">OBGraphSym</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *pmol, const <a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> *frag_atoms=NULL)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a9f3ecad8af981b1060c6a240f68461e2">~OBGraphSym</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a7ab3d90cf40eaebfc62669b9f98f3581">GetSymmetry</a> (std::vector< unsigned int > &symmetry_classes)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a455b5056721f4ee312e00f964a0b6aaa">ClearSymmetry</a> ()</td></tr>
<tr><td colspan="2"><h2><a name="pub-static-attribs"></a>
Static Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a17711ae5b1b8ed1c5432299e0694d87f">NoSymmetryClass</a> = 0x7FFFFFFF</td></tr>
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<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Handle and perceive graph symmtery for canonical numbering . </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.3 </dd></dl>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="ab2b78319f588bac47323cfd3aaca8c7c"></a><!-- doxytag: member="OpenBabel::OBGraphSym::OBGraphSym" ref="ab2b78319f588bac47323cfd3aaca8c7c" args="(OBMol *pmol, const OBBitVec *frag_atoms=NULL)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBGraphSym.shtml">OBGraphSym</a> </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td>
<td class="paramname"><em>pmol</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> * </td>
<td class="paramname"><em>frag_atoms</em> = <code>NULL</code> </td>
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<td>)</td>
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<p>Constructor. </p>
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<a class="anchor" id="a9f3ecad8af981b1060c6a240f68461e2"></a><!-- doxytag: member="OpenBabel::OBGraphSym::~OBGraphSym" ref="a9f3ecad8af981b1060c6a240f68461e2" args="()" -->
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<td class="memname">~<a class="el" href="classOpenBabel_1_1OBGraphSym.shtml">OBGraphSym</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [virtual]</code></td>
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<p>Destructor. </p>
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<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a7ab3d90cf40eaebfc62669b9f98f3581"></a><!-- doxytag: member="OpenBabel::OBGraphSym::GetSymmetry" ref="a7ab3d90cf40eaebfc62669b9f98f3581" args="(std::vector< unsigned int > &symmetry_classes)" -->
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<td class="memname">int GetSymmetry </td>
<td>(</td>
<td class="paramtype">std::vector< unsigned int > & </td>
<td class="paramname"><em>symmetry_classes</em></td><td>)</td>
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<p>Calculate the symmetry classes for the molecule. The result will be stored in <code>symmetry_classes</code>.</p>
<p>The results in <code>symmetry_classes</code> will be ordered by symmetry classes. Use the OBAtom* pointer in the std::pair to match the atoms with the right symmetry classes.</p>
<dl class="return"><dt><b>Returns:</b></dt><dd>The number of symmetry classes. </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a6239f809ba8a88712a94f2a6bb90a485">OpenBabel::FindAutomorphisms()</a>.</p>
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<a class="anchor" id="a455b5056721f4ee312e00f964a0b6aaa"></a><!-- doxytag: member="OpenBabel::OBGraphSym::ClearSymmetry" ref="a455b5056721f4ee312e00f964a0b6aaa" args="()" -->
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<td class="memname">void ClearSymmetry </td>
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<p>Clear the symmetry classes data stored in the molecule specified when construting the <a class="el" href="classOpenBabel_1_1OBGraphSym.shtml" title="Handle and perceive graph symmtery for canonical numbering .">OBGraphSym</a> object. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a7ab3d90cf40eaebfc62669b9f98f3581">OBGraphSym::GetSymmetry()</a>.</p>
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<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a17711ae5b1b8ed1c5432299e0694d87f"></a><!-- doxytag: member="OpenBabel::OBGraphSym::NoSymmetryClass" ref="a17711ae5b1b8ed1c5432299e0694d87f" args="" -->
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<td class="memname">const unsigned int <a class="el" href="classOpenBabel_1_1OBGraphSym.shtml#a17711ae5b1b8ed1c5432299e0694d87f">NoSymmetryClass</a> = 0x7FFFFFFF<code> [static]</code></td>
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<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="graphsym_8h_source.shtml">graphsym.h</a></li>
<li><a class="el" href="graphsym_8cpp.shtml">graphsym.cpp</a></li>
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