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<div class="title">obutil.h File Reference</div> </div>
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<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <string></code><br/>
<code>#include <iosfwd></code><br/>
<code>#include <time.h></code><br/>
<code>#include <math.h></code><br/>
<code>#include <<a class="el" href="rand_8h_source.shtml">openbabel/rand.h</a>></code><br/>
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This graph shows which files directly or indirectly include this file:</div>
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<div class="center"><img src="obutil_8h__dep__incl.png" border="0" usemap="#obutil_8hdep" alt=""/></div>
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<area shape="rect" id="node3" href="generic_8h.shtml" title="Handle generic data classes. Custom data for atoms, bonds, etc." alt="" coords="214,83,297,112"/><area shape="rect" id="node13" href="obutil_8cpp.shtml" title="Various utility methods." alt="" coords="377,237,462,267"/><area shape="rect" id="node20" href="matrix3x3_8cpp.shtml" title="Handle 3D rotation matrix." alt="" coords="458,83,576,112"/><area shape="rect" id="node22" href="spacegroup_8cpp.shtml" title="Handle Crystallographic Space Groups." alt="" coords="600,83,725,112"/><area shape="rect" id="node24" href="vector3_8cpp.shtml" title="Handle 3D coordinates." alt="" coords="749,83,850,112"/><area shape="rect" id="node26" href="cairopainter_8cpp.shtml" title="cairopainter.cpp" alt="" coords="874,83,1002,112"/><area shape="rect" id="node5" href="kinetics_8h.shtml" title="OBRateData and OBNasaThermoData classes." alt="" coords="165,160,250,189"/><area shape="rect" id="node7" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)..." alt="" coords="274,160,333,189"/><area shape="rect" id="node9" href="rotamer_8h.shtml" title="Handle rotamer list data." alt="" coords="42,237,130,267"/><area shape="rect" id="node11" href="generic_8cpp.shtml" title="Handle OBGenericData classes. Custom data for atoms, bonds, etc." alt="" coords="254,237,353,267"/><area shape="rect" id="node16" href="descriptor_8cpp.shtml" title="Base class for molecular descriptors." alt="" coords="24,160,141,189"/></map>
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<p><a href="obutil_8h_source.shtml">Go to the source code of this file.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="nested-classes"></a>
Classes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBStopwatch.shtml">OBStopwatch</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Stopwatch class used for timing length of execution. <a href="classOpenBabel_1_1OBStopwatch.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSqrtTbl.shtml">OBSqrtTbl</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Square Root lookup table - given a distance squared returns distance. <a href="classOpenBabel_1_1OBSqrtTbl.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1triple.shtml">triple< T1, T2, T3 ></a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">A 3-element templated, based on the design of the STL pair<> <a href="structOpenBabel_1_1triple.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1quad.shtml">quad< T1, T2, T3, T4 ></a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">A 4-element templated, based on the design of the STL pair<> <a href="structOpenBabel_1_1quad.shtml#details">More...</a><br/></td></tr>
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Namespaces</h2></td></tr>
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Defines</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="obutil_8h.shtml#ae71449b1cc6e6250b91f539153a7a0d3">M_PI</a>   3.14159265358979323846</td></tr>
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Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a60625165cc16932d1c2f34976dbc54dd">rotate_coords</a> (double *, double m[3][3], unsigned)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a25d610b9255993505f2dbdd9690d068f">calc_rms</a> (double *r, double *f, unsigned int N)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a4216f2e0672bf6a9ee72d3029838a213">OBCompareInt</a> (const int &a, const int &b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#abb48ec7a1b3301248a1147cf2dbbe600">OBCompareUnsigned</a> (const unsigned int &a, const unsigned int &b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a362770307f86a3b9acd494d9ccbbcf51">IsNear</a> (const double &a, const double &b, const double epsilon)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a29e51098e105d63b04b5517299d1b772">IsNearZero</a> (const double &a, const double epsilon)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a227ab5b29e8122dd6d8ac76d2b58778a">IsNan</a> (const double &a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae3802301a4e7c389095313a77861a959">IsNegligible</a> (const double &a, const double &b, const double precision=1e-11)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af464b3279bc3db8c58ca552ddb0e8e79">IsApprox</a> (const double &a, const double &b, const double precision=1e-11)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a470b9e69978e49f27b85b48077bd7c72">IsApprox_pos</a> (const double &a, const double &b, const double precision=1e-11)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a95b1c21368d148cb45ac6f604984c357">CanBeSquared</a> (const double &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1e68658ca81568e214ebedb8f6c4bd10">SafeOpen</a> (std::ifstream &fs, const char *filename)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a0d523299532d6b282919923e731771ee">SafeOpen</a> (std::ofstream &fs, const char *filename)</td></tr>
<tr><td colspan="2"><div class="groupHeader">String conversion utilities</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aae157b7c5a3145dff9e938888d41d46f">ToUpper</a> (std::string &s)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a47cc993bd022dfca052b2b18f5cd89ea">ToUpper</a> (char *cptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8e8df618618aa53bf4cf202b0230c7ac">ToLower</a> (std::string &s)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a47e5132fa26acd9f575c6c34e6337348">ToLower</a> (char *cptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae254bae8e13592739edfdf24b917a943">InvertCase</a> (std::string &, int)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a02a81294407df471b68048bb2bcfd503">InvertCase</a> (char *cptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae7fd604c6cfd7cbb0067721106af8ca9">CleanAtomType</a> (char *)</td></tr>
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<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Various utility methods. </p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="ae71449b1cc6e6250b91f539153a7a0d3"></a><!-- doxytag: member="obutil.h::M_PI" ref="ae71449b1cc6e6250b91f539153a7a0d3" args="" -->
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<td class="memname">#define M_PI   3.14159265358979323846</td>
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</div>
<div class="memdoc">
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#a6898b04c792072e4ace54885e9ff7b10">OBBuilder::CorrectStereoBonds()</a>, <a class="el" href="classOpenBabel_1_1CairoPainter.shtml#ae85b79bdf3eca6e115ca27ab9d4a3fcc">CairoPainter::DrawCircle()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#af031c62775e4d3374c0504d7af515ee0">OBForceField::VectorOOP()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a4b7e7649d0928a2cb6a2123e3e4dec6f">OBForceField::VectorOOPDerivative()</a>, and <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aef595f8b6deb9c2213321352db467e98">OBForceField::VectorTorsionDerivative()</a>.</p>
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