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<div class="title">OBMolPairIter Class Reference</div> </div>
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<!-- doxytag: class="OpenBabel::OBMolPairIter" -->
<p><code>#include <<a class="el" href="obiter_8h_source.shtml">openbabel/obiter.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBMolPairIter-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_1OBMolPairIter.shtml#aa604593cfb41d4c23618d71b4b26ea6d">OBMolPairIter</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#a19ad5800c1b20981621429c4c16a845e">OBMolPairIter</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *mol)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#ad7816d7465e4c7dcffbe753e2db09ab5">OBMolPairIter</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#a4e69078c84a82b223974ba6a5e5e5e28">OBMolPairIter</a> (const <a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> &ai)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#adaa9e198d76f5f97560146d1673205b6">~OBMolPairIter</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#a9f3a3287b8ca1ebfe8a140bd30d1749b">operator=</a> (const <a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> &ai)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#aa385aa18f5e42db5a415c25a90f4193d">operator bool</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#a82f19c09f49162a5d747e6d302f2bd74">operator++</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< unsigned int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml#a67b12e17cbb37010d7aa2e7a6f292fc7">operator*</a> () const </td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Iterate over all pairs of atoms (>1-4) in an <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>. </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.1.</dd></dl>
<p>To facilitate iteration through all pairs of atoms in a molecule, without resorting to bond indexes (which may change in the future), a variety of iterators are provided. These pairs of atoms are separated by 4 atoms or more (i.e., these are non-bonded interactions).</p>
<p>This has been made significantly easier by a series of macros in the <a class="el" href="obiter_8h.shtml" title="STL-style iterators for Open Babel.">obiter.h</a> header <a href="file:">file:</a></p>
<div class="fragment"><pre class="fragment"> \#define <a class="code" href="obiter_8h.shtml#a640062d330b1455694059113b560a4aa">FOR_PAIRS_OF_MOL</a>(p,m) for( <a class="code" href="classOpenBabel_1_1OBMolPairIter.shtml#aa604593cfb41d4c23618d71b4b26ea6d">OBMolPairIter</a> p(m); p; p++ )
</pre></div><p>Here is an example: </p>
<div class="fragment"><pre class="fragment"><span class="preprocessor"> #include <<a class="code" href="obiter_8h.shtml" title="STL-style iterators for Open Babel.">openbabel/obiter.h</a>></span>
<span class="preprocessor"> #include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
OBMol mol;
OBAtom *a, *b;
<span class="keywordtype">double</span> rab;
<a class="code" href="obiter_8h.shtml#a640062d330b1455694059113b560a4aa">FOR_PAIRS_OF_MOL</a>(p, mol)
{
<span class="comment">// The variable b behaves like OBBond* when used with -> and * but</span>
<span class="comment">// but needs to be explicitly converted when appearing as a parameter</span>
<span class="comment">// in a function call - use &*p</span>
a = mol.GetAtom(p->first);
b = mol.GetAtom(p->second);
rab = a->GetDistance(b);
}
</pre></div> </div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="aa604593cfb41d4c23618d71b4b26ea6d"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::OBMolPairIter" ref="aa604593cfb41d4c23618d71b4b26ea6d" args="()" -->
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<td><code> [inline]</code></td>
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<a class="anchor" id="a19ad5800c1b20981621429c4c16a845e"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::OBMolPairIter" ref="a19ad5800c1b20981621429c4c16a845e" args="(OBMol *mol)" -->
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<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td>
<td class="paramname"><em>mol</em></td><td>)</td>
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<a class="anchor" id="ad7816d7465e4c7dcffbe753e2db09ab5"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::OBMolPairIter" ref="ad7816d7465e4c7dcffbe753e2db09ab5" args="(OBMol &mol)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em></td><td>)</td>
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<a class="anchor" id="a4e69078c84a82b223974ba6a5e5e5e28"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::OBMolPairIter" ref="a4e69078c84a82b223974ba6a5e5e5e28" args="(const OBMolPairIter &ai)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> & </td>
<td class="paramname"><em>ai</em></td><td>)</td>
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<a class="anchor" id="adaa9e198d76f5f97560146d1673205b6"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::~OBMolPairIter" ref="adaa9e198d76f5f97560146d1673205b6" args="()" -->
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<td class="memname">~<a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a9f3a3287b8ca1ebfe8a140bd30d1749b"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::operator=" ref="a9f3a3287b8ca1ebfe8a140bd30d1749b" args="(const OBMolPairIter &ai)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> & operator= </td>
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<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBMolPairIter.shtml">OBMolPairIter</a> & </td>
<td class="paramname"><em>ai</em></td><td>)</td>
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<a class="anchor" id="aa385aa18f5e42db5a415c25a90f4193d"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::operator bool" ref="aa385aa18f5e42db5a415c25a90f4193d" args="() const " -->
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<td> const<code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether the iterator can still advance (i.e., visit more 1-4 atom pairs) </dd></dl>
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<a class="anchor" id="a82f19c09f49162a5d747e6d302f2bd74"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::operator++" ref="a82f19c09f49162a5d747e6d302f2bd74" args="()" -->
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<p>Preincrement -- advance to the next 1-4 atom pair and return. </p>
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<a class="anchor" id="a67b12e17cbb37010d7aa2e7a6f292fc7"></a><!-- doxytag: member="OpenBabel::OBMolPairIter::operator*" ref="a67b12e17cbb37010d7aa2e7a6f292fc7" args="() const " -->
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<td> const<code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>A vector of two atom indexes specifying the 1-4 atom pair </dd></dl>
<dl class="see"><dt><b>See also:</b></dt><dd><a class="el" href="classOpenBabel_1_1OBAtom.shtml#a80892a7fdfc7180a85160279c1186952">OBAtom::GetIdx()</a> </dd></dl>
</div>
</div>
<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="obiter_8h_source.shtml">obiter.h</a></li>
<li><a class="el" href="obiter_8cpp.shtml">obiter.cpp</a></li>
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