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<div class="title">obconformersearch_default.cpp</div> </div>
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<div class="fragment"><pre class="fragment"><span class="preprocessor">#include <<a class="code" href="obconversion_8h.shtml" title="Handle file conversions. Declaration of OBFormat, OBConversion.">openbabel/obconversion.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="preprocessor">#include <<a class="code" href="shared__ptr_8h.shtml" title="Shared pointer.">openbabel/shared_ptr.h</a>></span>
<span class="preprocessor">#include <<a class="code" href="conformersearch_8h.shtml" title="Conformer searching using genetic algorithm.">openbabel/conformersearch.h</a>></span>
<span class="preprocessor">#include <iostream></span>
<span class="keyword">using namespace </span>OpenBabel;
<span class="comment">// Helper function to read molecule from file</span>
shared_ptr<OBMol> GetMol(<span class="keyword">const</span> std::string &filename)
{
<span class="comment">// Create the OBMol object.</span>
shared_ptr<OBMol> mol(<span class="keyword">new</span> <a name="_a0"></a><a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>);
<span class="comment">// Create the OBConversion object.</span>
<a name="_a1"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a> conv;
<a name="_a2"></a><a class="code" href="classOpenBabel_1_1OBFormat.shtml" title="Base class for file formats.">OBFormat</a> *format = conv.<a name="a3"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml#a3f85a8c30f5c913e08225f85c6bc020b" title="Searches registered formats for an ID the same as the file extension.">FormatFromExt</a>(filename.c_str());
<span class="keywordflow">if</span> (!format || !conv.<a name="a4"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml#a58e81dd6fcba14828db82a9782e5cff9" title="Sets the input format from an id e.g. CML.">SetInFormat</a>(format)) {
std::cout << <span class="stringliteral">"Could not find input format for file "</span> << filename << std::endl;
<span class="keywordflow">return</span> mol;
}
<span class="comment">// Open the file.</span>
std::ifstream ifs(filename.c_str());
<span class="keywordflow">if</span> (!ifs) {
std::cout << <span class="stringliteral">"Could not open "</span> << filename << <span class="stringliteral">" for reading."</span> << std::endl;
<span class="keywordflow">return</span> mol;
}
<span class="comment">// Read the molecule.</span>
<span class="keywordflow">if</span> (!conv.<a name="a5"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml#a1204f9b613067a04ebfe881a58775918" title="Reads an object of a class derived from OBBase into pOb.">Read</a>(mol.get(), &ifs)) {
std::cout << <span class="stringliteral">"Could not read molecule from file "</span> << filename << std::endl;
<span class="keywordflow">return</span> mol;
}
<span class="keywordflow">return</span> mol;
}
<span class="keywordtype">int</span> main(<span class="keywordtype">int</span> argc, <span class="keywordtype">char</span> **argv)
{
<span class="keywordflow">if</span> (argc < 2) {
std::cout << <span class="stringliteral">"Usage: "</span> << argv[0] << <span class="stringliteral">" <filename>"</span> << std::endl;
<span class="keywordflow">return</span> 1;
}
<span class="comment">// Read the file</span>
shared_ptr<OBMol> mol = GetMol(argv[1]);
<span class="comment">// Create the OBConformerSearch object</span>
<a name="_a6"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a> cs;
<span class="comment">// Setup </span>
std::cout << <span class="stringliteral">"Setting up conformer searching..."</span> << std::endl
<< <span class="stringliteral">" conformers: 30"</span> << std::endl
<< <span class="stringliteral">" children: 5"</span> << std::endl
<< <span class="stringliteral">" mutability: 5"</span> << std::endl
<< <span class="stringliteral">" convergence: 25"</span> << std::endl;
cs.<a name="a7"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a9084f759abbf98766f3fed69c14b568a">Setup</a>(*mol.get(),
30, <span class="comment">// numConformers</span>
5, <span class="comment">// numChildren</span>
5, <span class="comment">// mutability</span>
25); <span class="comment">// convergence</span>
<span class="comment">// Perform searching</span>
cs.<a name="a8"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#af648d58ec31e39dff6af003f8e6b5ca4">Search</a>();
<span class="comment">// Print the rotor keys</span>
<a class="code" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> keys = cs.<a name="a9"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a6753356d193ce72d72d1fc1cfee74639">GetRotorKeys</a>();
<span class="keywordflow">for</span> (RotorKeys::iterator key = keys.begin(); key != keys.end(); ++key) {
<span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 1; i < key->size(); ++i)
std::cout << key->at(i) << <span class="stringliteral">" "</span>;
std::cout << std::endl;
}
<span class="comment">// Get the conformers</span>
cs.<a name="a10"></a><a class="code" href="classOpenBabel_1_1OBConformerSearch.shtml#a908a9729ddc64dd383f093ab30a0aae3">GetConformers</a>(*mol.get());
std::cout << mol->NumConformers() << std::endl;
<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a> conv;
conv.<a name="a11"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml#a83e966b4442ea826a28b2cd55206e195" title="Sets the output format from an id e.g. CML.">SetOutFormat</a>(<span class="stringliteral">"sdf"</span>);
<span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> c = 0; c < mol->NumConformers(); ++c) {
mol->SetConformer(c);
conv.<a name="a12"></a><a class="code" href="classOpenBabel_1_1OBConversion.shtml#a3d46d682999a7772db31a835fa4a8091" title="Outputs an object of a class derived from OBBase.">Write</a>(mol.get(), &std::cerr);
}
}
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