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<div class="title">internalcoord.h</div> </div>
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<a href="internalcoord_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">internalcoord.h - Handle OBInternalCoord class, Cartesian <=> Z-matrix</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison</span>
<a name="l00006"></a>00006 <span class="comment">Some portions Copyright (C) 2003 by Michael Banck</span>
<a name="l00007"></a>00007 <span class="comment"></span>
<a name="l00008"></a>00008 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00009"></a>00009 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00010"></a>00010 <span class="comment"></span>
<a name="l00011"></a>00011 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00012"></a>00012 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00013"></a>00013 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00014"></a>00014 <span class="comment"></span>
<a name="l00015"></a>00015 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00016"></a>00016 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00017"></a>00017 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00018"></a>00018 <span class="comment">GNU General Public License for more details.</span>
<a name="l00019"></a>00019 <span class="comment">***********************************************************************/</span>
<a name="l00020"></a>00020
<a name="l00021"></a>00021 <span class="preprocessor">#ifndef OB_INTERNALCOORD_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="preprocessor">#define OB_INTERNALCOORD_H</span>
<a name="l00023"></a>00023 <span class="preprocessor"></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00025"></a>00025 <span class="preprocessor">#include <stddef.h></span>
<a name="l00026"></a>00026
<a name="l00027"></a>00027 <span class="preprocessor">#ifndef EXTERN</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span><span class="preprocessor"># define EXTERN extern</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="keyword">namespace </span>OpenBabel
<a name="l00032"></a>00032 {
<a name="l00033"></a>00033
<a name="l00034"></a>00034 <span class="keyword">class </span>OBAtom;
<a name="l00035"></a>00035
<a name="l00061"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml">00061</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml" title="Used to transform from z-matrix to cartesian coordinates.">OBInternalCoord</a>
<a name="l00062"></a>00062 {
<a name="l00063"></a>00063 <span class="keyword">public</span>:
<a name="l00064"></a>00064 <span class="comment">//class members</span>
<a name="l00065"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a5641d72c2be5beec74cd3ef957e318aa">00065</a> <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *<a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a5641d72c2be5beec74cd3ef957e318aa" title="First connection for this atom (i.e., distance)">_a</a>;
<a name="l00066"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#ade87acde4e50a8cb3c14decf69f44518">00066</a> <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *<a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#ade87acde4e50a8cb3c14decf69f44518" title="Second reference atom (i.e., angle)">_b</a>;
<a name="l00067"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a65c9c9fce541eeda66af80f20525d44c">00067</a> <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *<a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a65c9c9fce541eeda66af80f20525d44c" title="Third reference atom (i.e., dihedral / torsion angle)">_c</a>;
<a name="l00068"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a9de926d6e0575fba43233a9086daa96a">00068</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a9de926d6e0575fba43233a9086daa96a" title="Distance between this atom and _a.">_dst</a>;
<a name="l00069"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a4c0b2d486f17834b1e61153d7d1736b3">00069</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#a4c0b2d486f17834b1e61153d7d1736b3" title="Angle between this, _a, and _b (i.e., _a is the vertex)">_ang</a>;
<a name="l00070"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#af7fa3a43c649400301cd1cff25eb1329">00070</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#af7fa3a43c649400301cd1cff25eb1329" title="Torsional/dihedral angle between this, _a, _b, and _c.">_tor</a>;
<a name="l00071"></a>00071
<a name="l00073"></a><a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml#af9e18e089dc6ac67726900235fd25221">00073</a> <a class="code" href="classOpenBabel_1_1OBInternalCoord.shtml" title="Used to transform from z-matrix to cartesian coordinates.">OBInternalCoord</a>(<a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *a= NULL, <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *b= NULL, <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *c= NULL,
<a name="l00074"></a>00074 <span class="keywordtype">double</span> dst = 0.0, <span class="keywordtype">double</span> ang = 0.0, <span class="keywordtype">double</span> tor = 0.0) :
<a name="l00075"></a>00075 _a(a), _b(b), _c(c), _dst(dst), _ang(ang), _tor(tor)
<a name="l00076"></a>00076 {}
<a name="l00077"></a>00077 };
<a name="l00078"></a>00078
<a name="l00079"></a>00079 } <span class="comment">// end namespace</span>
<a name="l00080"></a>00080
<a name="l00081"></a>00081 <span class="preprocessor">#endif // OB_INTERNALCOORD_H</span>
<a name="l00082"></a>00082 <span class="preprocessor"></span>
</pre></div></div>
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