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<a href="#pub-methods">Public Member Functions</a> </div>
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<div class="title">OBRotorKeys Class Reference</div> </div>
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<!-- doxytag: class="OpenBabel::OBRotorKeys" -->
<p><code>#include <<a class="el" href="rotor_8h_source.shtml">openbabel/rotor.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBRotorKeys-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_1OBRotorKeys.shtml#a1df6b471196fede2ca7816bdb48a55c4">OBRotorKeys</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml#aa71d36872f416feaa853788a7a7a7ef8">Clear</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml#a5e2ff872d231d1a136588edf2f214812">NumKeys</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml#a978846687be54138173a299d169bce37">AddRotor</a> (unsigned int size)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml#a3947d19ac087ef2cd68c2409920339c4">Next</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml#a0ea664b7db8e291318eda525a542aa7f">GetKey</a> ()</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>A class to generate all possible rotorKeys. </p>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a1df6b471196fede2ca7816bdb48a55c4"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::OBRotorKeys" ref="a1df6b471196fede2ca7816bdb48a55c4" args="()" -->
<div class="memitem">
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBRotorKeys.shtml">OBRotorKeys</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>A class to generate all possible rotorKeys. </p>
<p>This class can generate all possible rotor keys for a set of OBRotors which can all have their own resolution. Thanks to Yongjin Xu for this patch.</p>
<p>the code blow is taken from <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a0cd9e722f0f76012921ee143484e3e0a">OBForceField::SystematicRotorSearch()</a>: </p>
<div class="fragment"><pre class="fragment"><span class="preprocessor"> #include <<a class="code" href="rotor_8h.shtml" title="Rotate torsional according to rotor rules.">openbabel/rotor.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>
<span class="comment">// See OBConversion class to fill the mol object.</span>
OBMol mol;
OBRotorList rl;
OBRotamerList rotamers;
rl.Setup(_mol);
rotamers.SetBaseCoordinateSets(_mol);
rotamers.Setup(_mol, rl);
cout << <span class="stringliteral">"number of rotatable bonds: "</span> << rl.Size() << endl;
<span class="keywordflow">if</span> (!rl.Size()) { <span class="comment">// only one conformer</span>
cout << <span class="stringliteral">"generated only one conformer"</span> << endl;
<span class="comment">// exit here</span>
}
<a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a1df6b471196fede2ca7816bdb48a55c4" title="A class to generate all possible rotorKeys.">OBRotorKeys</a> rotorKeys;
<a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a> ri;
OBRotor *rotor = rl.BeginRotor(ri);
<span class="keywordflow">for</span> (<span class="keywordtype">int</span> i = 1; i < rl.Size() + 1; ++i, rotor = rl.NextRotor(ri)) { <span class="comment">// foreach rotor</span>
rotorKeys.AddRotor(rotor->GetResolution().size());
}
<span class="keywordflow">while</span> (rotorKeys.Next()) {
std::vector<int> rotorKey = rotorKeys.GetKey();
cout << <span class="stringliteral">"rotorKey = "</span> << rotorKey[1] << <span class="stringliteral">" "</span> << rotorKey[2] << endl;
rotamers.AddRotamer(rotorKey);
}
rotamers.ExpandConformerList(_mol, _mol.GetConformers());
</pre></div><p> Constructor </p>
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="aa71d36872f416feaa853788a7a7a7ef8"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::Clear" ref="aa71d36872f416feaa853788a7a7a7ef8" args="()" -->
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<td class="memname">void Clear </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Clear all rotors. </p>
</div>
</div>
<a class="anchor" id="a5e2ff872d231d1a136588edf2f214812"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::NumKeys" ref="a5e2ff872d231d1a136588edf2f214812" args="()" -->
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<div class="memproto">
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<td class="memname">unsigned int NumKeys </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Number of rotor keys (= number of possible conformers) </p>
</div>
</div>
<a class="anchor" id="a978846687be54138173a299d169bce37"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::AddRotor" ref="a978846687be54138173a299d169bce37" args="(unsigned int size)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void AddRotor </td>
<td>(</td>
<td class="paramtype">unsigned int </td>
<td class="paramname"><em>size</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Add a rotor </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">size</td><td>the rotor resolution </td></tr>
</table>
</dd>
</dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa64a24788b054b2b29e98e0552ba27f0">OBForceField::SystematicRotorSearchInitialize()</a>.</p>
</div>
</div>
<a class="anchor" id="a3947d19ac087ef2cd68c2409920339c4"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::Next" ref="a3947d19ac087ef2cd68c2409920339c4" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool Next </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Select the next rotor key </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>true if there are more rotor keys </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa64a24788b054b2b29e98e0552ba27f0">OBForceField::SystematicRotorSearchInitialize()</a>.</p>
</div>
</div>
<a class="anchor" id="a0ea664b7db8e291318eda525a542aa7f"></a><!-- doxytag: member="OpenBabel::OBRotorKeys::GetKey" ref="a0ea664b7db8e291318eda525a542aa7f" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::vector<int> GetKey </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Get the currently selected rotor key </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>current rotor key </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa64a24788b054b2b29e98e0552ba27f0">OBForceField::SystematicRotorSearchInitialize()</a>.</p>
</div>
</div>
<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="rotor_8h_source.shtml">rotor.h</a></li>
</ul>
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