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<a href="conformersearch_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">conformersearch.h - Conformer searching using genetic algorithm.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2010 Tim Vandermeersch</span>
<a name="l00005"></a>00005 <span class="comment"></span>
<a name="l00006"></a>00006 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00007"></a>00007 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00010"></a>00010 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00011"></a>00011 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00012"></a>00012 <span class="comment"></span>
<a name="l00013"></a>00013 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00014"></a>00014 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00015"></a>00015 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00016"></a>00016 <span class="comment">GNU General Public License for more details.</span>
<a name="l00017"></a>00017 <span class="comment">***********************************************************************/</span>
<a name="l00018"></a>00018
<a name="l00019"></a>00019 <span class="preprocessor">#ifndef OB_CONFORMERSEARCH_H</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#define OB_CONFORMERSEARCH_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span>
<a name="l00022"></a>00022 <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>
<a name="l00023"></a>00023 <span class="preprocessor">#include <<a class="code" href="rotor_8h.shtml" title="Rotate torsional according to rotor rules.">openbabel/rotor.h</a>></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <<a class="code" href="rotamer_8h.shtml" title="Handle rotamer list data.">openbabel/rotamer.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><a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">00028</a> <span class="keyword">typedef</span> std::vector<int> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a>;
<a name="l00029"></a><a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">00029</a> <span class="keyword">typedef</span> std::vector<RotorKey> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a>;
<a name="l00030"></a>00030
<a name="l00033"></a>00033
<a name="l00035"></a>00035 <span class="comment">//</span>
<a name="l00036"></a>00036 <span class="comment">// OBConformerFilter(s)</span>
<a name="l00037"></a>00037 <span class="comment">//</span>
<a name="l00039"></a>00039 <span class="comment"></span>
<a name="l00052"></a><a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml">00052</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml" title="Interface used by OBConformerSearch for filtering conformers.">OBConformerFilter</a>
<a name="l00053"></a>00053 {
<a name="l00054"></a>00054 <span class="keyword">public</span>:
<a name="l00061"></a>00061 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> IsGood(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a> &key, <span class="keywordtype">double</span> *coords) = 0;
<a name="l00062"></a>00062 };
<a name="l00063"></a>00063
<a name="l00076"></a><a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml">00076</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml" title="Class for combining OBConformerFilter objects.">OBConformerFilters</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml" title="Interface used by OBConformerSearch for filtering conformers.">OBConformerFilter</a>
<a name="l00077"></a>00077 {
<a name="l00078"></a>00078 <span class="keyword">public</span>:
<a name="l00082"></a><a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml#a3ce03124b1c399ec47c9f73311cc7808">00082</a> <a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml" title="Class for combining OBConformerFilter objects.">OBConformerFilters</a>(<span class="keyword">const</span> std::vector<OBConformerFilter*> &filters) : m_filters(filters)
<a name="l00083"></a>00083 {
<a name="l00084"></a>00084 }
<a name="l00089"></a><a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml#aa37ca1a89ffb71694922e4b90b012ab2">00089</a> <span class="keywordtype">bool</span> IsGood(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a> &key, <span class="keywordtype">double</span> *coords)
<a name="l00090"></a>00090 {
<a name="l00091"></a>00091 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < m_filters.size(); ++i)
<a name="l00092"></a>00092 <span class="keywordflow">if</span> (!m_filters[i]->IsGood(mol, key, coords))
<a name="l00093"></a>00093 <span class="keywordflow">return</span> <span class="keyword">false</span>;
<a name="l00094"></a>00094 <span class="keywordflow">return</span> <span class="keyword">true</span>;
<a name="l00095"></a>00095 }
<a name="l00096"></a>00096 <span class="keyword">protected</span>:
<a name="l00097"></a><a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml#a18cff861d594e096ca411d3cefafe114">00097</a> std::vector<OBConformerFilter*> <a class="code" href="classOpenBabel_1_1OBConformerFilters.shtml#a18cff861d594e096ca411d3cefafe114">m_filters</a>;
<a name="l00098"></a>00098 };
<a name="l00099"></a>00099
<a name="l00109"></a><a class="code" href="classOpenBabel_1_1OBStericConformerFilter.shtml">00109</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBStericConformerFilter.shtml" title="A steric conformer filter class.">OBStericConformerFilter</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml" title="Interface used by OBConformerSearch for filtering conformers.">OBConformerFilter</a>
<a name="l00110"></a>00110 {
<a name="l00111"></a>00111 <span class="keyword">public</span>:
<a name="l00112"></a><a class="code" href="classOpenBabel_1_1OBStericConformerFilter.shtml#a914bcf8638e8e48af7c5f9dfc2222a2a">00112</a> <a class="code" href="classOpenBabel_1_1OBStericConformerFilter.shtml#a914bcf8638e8e48af7c5f9dfc2222a2a">OBStericConformerFilter</a>(<span class="keywordtype">double</span> cutoff) : m_cutoff(cutoff) {}
<a name="l00113"></a>00113 <span class="keywordtype">bool</span> IsGood(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a> &key, <span class="keywordtype">double</span> *coords);
<a name="l00114"></a>00114 <span class="keyword">private</span>:
<a name="l00115"></a>00115 <span class="keywordtype">double</span> m_cutoff;
<a name="l00116"></a>00116 };
<a name="l00117"></a>00117
<a name="l00119"></a>00119 <span class="comment">//</span>
<a name="l00120"></a>00120 <span class="comment">// OBConformerScore(s)</span>
<a name="l00121"></a>00121 <span class="comment">//</span>
<a name="l00123"></a>00123 <span class="comment"></span>
<a name="l00137"></a><a class="code" href="classOpenBabel_1_1OBConformerScore.shtml">00137</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a>
<a name="l00138"></a>00138 {
<a name="l00139"></a>00139 <span class="keyword">public</span>:
<a name="l00143"></a><a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">00143</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> { HighScore, LowScore };
<a name="l00147"></a>00147 <span class="keyword">virtual</span> Preferred GetPreferred() = 0;
<a name="l00151"></a><a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfa518f6bbe779cc0085da5461c257fd8a6">00151</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> { Highest, Lowest, <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfa518f6bbe779cc0085da5461c257fd8a6">Sum</a>, Average };
<a name="l00155"></a>00155 <span class="keyword">virtual</span> Convergence GetConvergence() = 0;
<a name="l00159"></a>00159 <span class="keyword">virtual</span> <span class="keywordtype">double</span> Score(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> &keys,
<a name="l00160"></a>00160 <span class="keyword">const</span> std::vector<double*> &conformers) = 0;
<a name="l00161"></a>00161 };
<a name="l00162"></a>00162
<a name="l00171"></a><a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml">00171</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml" title="A RMSD conformer scoring class.">OBRMSDConformerScore</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a>
<a name="l00172"></a>00172 {
<a name="l00173"></a>00173 <span class="keyword">public</span>:
<a name="l00174"></a><a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">00174</a> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> <a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">GetPreferred</a>() { <span class="keywordflow">return</span> HighScore; }
<a name="l00175"></a><a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">00175</a> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> <a class="code" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">GetConvergence</a>() { <span class="keywordflow">return</span> Average; }
<a name="l00176"></a>00176 <span class="keywordtype">double</span> Score(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> &keys,
<a name="l00177"></a>00177 <span class="keyword">const</span> std::vector<double*> &conformers);
<a name="l00178"></a>00178 };
<a name="l00179"></a>00179
<a name="l00185"></a><a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml">00185</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml" title="A lowest energy conformer scoring class.">OBEnergyConformerScore</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a>
<a name="l00186"></a>00186 {
<a name="l00187"></a>00187 <span class="keyword">public</span>:
<a name="l00188"></a><a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">00188</a> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> <a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">GetPreferred</a>() { <span class="keywordflow">return</span> LowScore; }
<a name="l00189"></a><a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">00189</a> <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> <a class="code" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">GetConvergence</a>() { <span class="keywordflow">return</span> Lowest; }
<a name="l00190"></a>00190 <span class="keywordtype">double</span> Score(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> index, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> &keys,
<a name="l00191"></a>00191 <span class="keyword">const</span> std::vector<double*> &conformers);
<a name="l00192"></a>00192 };
<a name="l00193"></a>00193
<a name="l00194"></a>00194
<a name="l00196"></a>00196 <span class="comment">//</span>
<a name="l00197"></a>00197 <span class="comment">// OBConformerSearch</span>
<a name="l00198"></a>00198 <span class="comment">//</span>
<a name="l00200"></a>00200 <span class="comment"></span>
<a name="l00207"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml">00207</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a>
<a name="l00208"></a>00208 {
<a name="l00209"></a>00209 <span class="keyword">public</span>:
<a name="l00210"></a>00210 <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a>();
<a name="l00211"></a>00211 ~<a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a>();
<a name="l00225"></a>00225 <span class="keywordtype">bool</span> Setup(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keywordtype">int</span> numConformers = 30, <span class="keywordtype">int</span> numChildren = 5,
<a name="l00226"></a>00226 <span class="keywordtype">int</span> mutability = 5, <span class="keywordtype">int</span> convergence = 25);
<a name="l00230"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a5ee2e4f8c4c9cc9fed9949e54b8c728e">00230</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a5ee2e4f8c4c9cc9fed9949e54b8c728e">SetNumConformers</a>(<span class="keywordtype">int</span> numConformers) { m_numConformers = numConformers; }
<a name="l00234"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a25b1f90c4963a806ac4aa898f542afa3">00234</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a25b1f90c4963a806ac4aa898f542afa3">SetNumChildren</a>(<span class="keywordtype">int</span> numChildren) { m_numChildren = numChildren; }
<a name="l00238"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a375b8f03c5cd5fd162cea6bd78c14356">00238</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a375b8f03c5cd5fd162cea6bd78c14356">SetMutability</a>(<span class="keywordtype">int</span> mutability) { m_mutability = mutability; }
<a name="l00243"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a259d7fb57066383560678537a93d79ad">00243</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a259d7fb57066383560678537a93d79ad">SetConvergence</a>(<span class="keywordtype">int</span> convergence) { m_convergence = convergence; }
<a name="l00247"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a045f339459d9cc1892cfe9dcdbed2b60">00247</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a045f339459d9cc1892cfe9dcdbed2b60">SetFixedBonds</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &fixedBonds) { m_fixedBonds = fixedBonds; }
<a name="l00248"></a>00248
<a name="l00249"></a>00249
<a name="l00258"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a95879a373f39c05163d27941df8c18c6">00258</a> <span class="keywordtype">void</span> SetFilter(<a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml" title="Interface used by OBConformerSearch for filtering conformers.">OBConformerFilter</a> *filter)
<a name="l00259"></a>00259 {
<a name="l00260"></a>00260 <span class="keyword">delete</span> m_filter;
<a name="l00261"></a>00261 m_filter = filter;
<a name="l00262"></a>00262 }
<a name="l00272"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#ab6e866e55e02b792a2b3837ee949bbfd">00272</a> <span class="keywordtype">void</span> SetScore(<a class="code" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a> *score)
<a name="l00273"></a>00273 {
<a name="l00274"></a>00274 <span class="keyword">delete</span> m_score;
<a name="l00275"></a>00275 m_score = score;
<a name="l00276"></a>00276 }
<a name="l00277"></a>00277
<a name="l00281"></a>00281 <span class="keywordtype">void</span> Search();
<a name="l00282"></a>00282
<a name="l00283"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a6753356d193ce72d72d1fc1cfee74639">00283</a> <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a>& GetRotorKeys()<span class="keyword"> const</span>
<a name="l00284"></a>00284 <span class="keyword"> </span>{
<a name="l00285"></a>00285 <span class="keywordflow">return</span> m_rotorKeys;
<a name="l00286"></a>00286 }
<a name="l00287"></a>00287
<a name="l00288"></a>00288 <span class="keywordtype">void</span> GetConformers(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol);
<a name="l00289"></a>00289 <span class="keyword">private</span>:
<a name="l00293"></a>00293 <span class="keywordtype">void</span> NextGeneration();
<a name="l00297"></a>00297 <span class="keywordtype">double</span> MakeSelection();
<a name="l00301"></a>00301 <span class="keywordtype">bool</span> IsUniqueKey(<span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> &keys, <span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a> &key) <span class="keyword">const</span>;
<a name="l00305"></a>00305 <span class="keywordtype">bool</span> IsGood(<span class="keyword">const</span> <a class="code" href="namespaceOpenBabel.shtml#a087fe4bdc2d57b56addb4b9fd7fc0415">RotorKey</a> &key);
<a name="l00306"></a>00306
<a name="l00307"></a>00307 <span class="keywordtype">int</span> m_numConformers;
<a name="l00308"></a>00308 <span class="keywordtype">int</span> m_numChildren;
<a name="l00309"></a>00309 <span class="keywordtype">int</span> m_mutability;
<a name="l00310"></a>00310 <span class="keywordtype">int</span> m_convergence;
<a name="l00311"></a>00311
<a name="l00312"></a>00312 <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> m_fixedBonds;
<a name="l00313"></a>00313 <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> m_mol;
<a name="l00314"></a>00314 <a class="code" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a> m_rotorList;
<a name="l00315"></a>00315 <a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> m_rotorKeys;
<a name="l00316"></a>00316
<a name="l00317"></a>00317 <a class="code" href="classOpenBabel_1_1OBConformerFilter.shtml" title="Interface used by OBConformerSearch for filtering conformers.">OBConformerFilter</a> *m_filter;
<a name="l00318"></a>00318 <a class="code" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a> *m_score;
<a name="l00319"></a>00319
<a name="l00320"></a>00320
<a name="l00321"></a>00321 };
<a name="l00322"></a>00322
<a name="l00429"></a>00429
<a name="l00430"></a>00430 };
<a name="l00431"></a>00431
<a name="l00432"></a>00432 <span class="preprocessor">#endif</span>
<a name="l00433"></a>00433 <span class="preprocessor"></span>
</pre></div></div>
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