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<li class="navelem"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml">OBInternalCoord</a> </li>
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<a href="#pub-methods">Public Member Functions</a> |
<a href="#pub-attribs">Public Attributes</a> </div>
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<div class="title">OBInternalCoord Class Reference</div> </div>
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<!-- doxytag: class="OpenBabel::OBInternalCoord" -->
<p><code>#include <<a class="el" href="internalcoord_8h_source.shtml">openbabel/internalcoord.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBInternalCoord-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_1OBInternalCoord.shtml#af9e18e089dc6ac67726900235fd25221">OBInternalCoord</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *a=NULL, <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *b=NULL, <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *c=NULL, double dst=0.0, double ang=0.0, double tor=0.0)</td></tr>
<tr><td colspan="2"><h2><a name="pub-attribs"></a>
Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a5641d72c2be5beec74cd3ef957e318aa">_a</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#ade87acde4e50a8cb3c14decf69f44518">_b</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a65c9c9fce541eeda66af80f20525d44c">_c</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a9de926d6e0575fba43233a9086daa96a">_dst</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a4c0b2d486f17834b1e61153d7d1736b3">_ang</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#af7fa3a43c649400301cd1cff25eb1329">_tor</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Used to transform from z-matrix to cartesian coordinates. </p>
<p>Used with <a class="el" href="namespaceOpenBabel.shtml#ae82e7b7b74e5212eada681c15afb77f4" title="Convert set of OBInternalCoord coordinates into Cartesian XYZ.">OpenBabel::InternalToCartesian</a> and <a class="el" href="namespaceOpenBabel.shtml#a7145217d4de73e243d2d3888dac404ba" title="Convert Cartesian XYZ to a set of OBInternalCoord coordinates.">OpenBabel::CartesianToInternal</a> methods. Does not perform any actions itself. You must create or free <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> pointers yourself.</p>
<p>The z-matrix representation uses coordinates relative to up to three atoms, which need not be bonded in any fashion. A rough sketch of the a, b, and c atoms would be:</p>
<div class="fragment"><pre class="fragment"> <span class="charliteral">'*'</span>
/
/
a----b
/
/
c
</pre></div><p>where the <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml" title="Used to transform from z-matrix to cartesian coordinates.">OBInternalCoord</a> record reflects the '*' atom.</p>
<dl class="warning"><dt><b>Warning:</b></dt><dd>Does not detect if NULL pointers are used. You should be careful. </dd></dl>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="af9e18e089dc6ac67726900235fd25221"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::OBInternalCoord" ref="af9e18e089dc6ac67726900235fd25221" args="(OBAtom *a=NULL, OBAtom *b=NULL, OBAtom *c=NULL, double dst=0.0, double ang=0.0, double tor=0.0)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml">OBInternalCoord</a> </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>a</em> = <code>NULL</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>b</em> = <code>NULL</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>c</em> = <code>NULL</code>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"><em>dst</em> = <code>0.0</code>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"><em>ang</em> = <code>0.0</code>, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"><em>tor</em> = <code>0.0</code> </td>
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<td>)</td>
<td></td><td><code> [inline]</code></td>
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<p>Constructor. </p>
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<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a5641d72c2be5beec74cd3ef957e318aa"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_a" ref="a5641d72c2be5beec74cd3ef957e318aa" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a5641d72c2be5beec74cd3ef957e318aa">_a</a></td>
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<p>First connection for this atom (i.e., distance) </p>
</div>
</div>
<a class="anchor" id="ade87acde4e50a8cb3c14decf69f44518"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_b" ref="ade87acde4e50a8cb3c14decf69f44518" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#ade87acde4e50a8cb3c14decf69f44518">_b</a></td>
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</div>
<div class="memdoc">
<p>Second reference atom (i.e., angle) </p>
</div>
</div>
<a class="anchor" id="a65c9c9fce541eeda66af80f20525d44c"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_c" ref="a65c9c9fce541eeda66af80f20525d44c" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a65c9c9fce541eeda66af80f20525d44c">_c</a></td>
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<div class="memdoc">
<p>Third reference atom (i.e., dihedral / torsion angle) </p>
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<a class="anchor" id="a9de926d6e0575fba43233a9086daa96a"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_dst" ref="a9de926d6e0575fba43233a9086daa96a" args="" -->
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<td class="memname">double <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a9de926d6e0575fba43233a9086daa96a">_dst</a></td>
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<div class="memdoc">
<p>Distance between this atom and _a. </p>
</div>
</div>
<a class="anchor" id="a4c0b2d486f17834b1e61153d7d1736b3"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_ang" ref="a4c0b2d486f17834b1e61153d7d1736b3" args="" -->
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<td class="memname">double <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#a4c0b2d486f17834b1e61153d7d1736b3">_ang</a></td>
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<div class="memdoc">
<p>Angle between this, _a, and _b (i.e., _a is the vertex) </p>
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</div>
<a class="anchor" id="af7fa3a43c649400301cd1cff25eb1329"></a><!-- doxytag: member="OpenBabel::OBInternalCoord::_tor" ref="af7fa3a43c649400301cd1cff25eb1329" args="" -->
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<td class="memname">double <a class="el" href="classOpenBabel_1_1OBInternalCoord.shtml#af7fa3a43c649400301cd1cff25eb1329">_tor</a></td>
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<p>Torsional/dihedral angle between this, _a, _b, and _c. </p>
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</div>
<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="internalcoord_8h_source.shtml">internalcoord.h</a></li>
</ul>
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