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<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <<a class="el" href="mol_8h_source.shtml">openbabel/mol.h</a>></code><br/>
<code>#include <<a class="el" href="atom_8h_source.shtml">openbabel/atom.h</a>></code><br/>
<code>#include <<a class="el" href="pointgroup_8h_source.shtml">openbabel/pointgroup.h</a>></code><br/>
<code>#include <iostream></code><br/>
<code>#include <string></code><br/>
<code>#include <math.h></code><br/>
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<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="pointgroup_8cpp.shtml#ae71449b1cc6e6250b91f539153a7a0d3">M_PI</a>   3.1415926535897932384626433832795028841971694</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="pointgroup_8cpp.shtml#aa1c0281395a97150474c058710b42bb2">DIMENSION</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="pointgroup_8cpp.shtml#a1672a7083cc5915b0beb351893da0d8a">MAXPARAM</a>   7</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="pointgroup_8cpp.shtml#a8e1151b4250eccc0617361c906cbefb2">PointGroupsCount</a>   (sizeof(PointGroups)/sizeof(POINT_GROUP))</td></tr>
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Variables</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">POINT_GROUP </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a856b116adc145026ec1c182e9145c818">PointGroups</a> []</td></tr>
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<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Brute-force point group detection. </p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="ae71449b1cc6e6250b91f539153a7a0d3"></a><!-- doxytag: member="pointgroup.cpp::M_PI" ref="ae71449b1cc6e6250b91f539153a7a0d3" args="" -->
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<td class="memname">#define M_PI   3.1415926535897932384626433832795028841971694</td>
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<a class="anchor" id="aa1c0281395a97150474c058710b42bb2"></a><!-- doxytag: member="pointgroup.cpp::DIMENSION" ref="aa1c0281395a97150474c058710b42bb2" args="" -->
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<td class="memname">#define DIMENSION   3</td>
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<a class="anchor" id="a1672a7083cc5915b0beb351893da0d8a"></a><!-- doxytag: member="pointgroup.cpp::MAXPARAM" ref="a1672a7083cc5915b0beb351893da0d8a" args="" -->
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<td class="memname">#define MAXPARAM   7</td>
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<td class="memname">#define PointGroupsCount   (sizeof(PointGroups)/sizeof(POINT_GROUP))</td>
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