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<div class="title">obforcefield_energy.cpp</div> </div>
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<p>Example showing how to compute the enrgy for a molecule.</p>
<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="forcefield_8h.shtml" title="Handle forcefields.">openbabel/forcefield.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">// Get the forcefield.</span>
<a name="_a6"></a><a class="code" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a> *ff = OBForceField::FindType(<span class="stringliteral">"MMFF94"</span>);
<span class="keywordflow">if</span> (!ff) {
std::cout << <span class="stringliteral">"Could not find forcefield."</span> << std::endl;
<span class="keywordflow">return</span> 1;
}
<span class="comment">// Setup the forcefield.</span>
<span class="keywordflow">if</span> (!ff-><a name="a7"></a><a class="code" href="classOpenBabel_1_1OBForceField.shtml#a85e63dfcf5b43e5ae867815f0398c87e">Setup</a>(mol)) {
std::cout << <span class="stringliteral">"Could not setup forcefield."</span> << std::endl;
<span class="keywordflow">return</span> 1;
}
<span class="comment">// Print the enegy and unit.</span>
std::cout << ff-><a name="a8"></a><a class="code" href="classOpenBabel_1_1OBForceField.shtml#ad9242de2f838fb94efcd85f7182a6f83">Energy</a>() << <span class="stringliteral">" "</span> << ff-><a name="a9"></a><a class="code" href="classOpenBabel_1_1OBForceField.shtml#a1107abae4af40cd96faa7385b4de79c2">GetUnit</a>() << std::endl;
<span class="keywordflow">return</span> 0;
}
</pre></div> </div>
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