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<hr><h1>orbital.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// orbital.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1997 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen &lt;cljanss@limitpt.com&gt;</font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027 
00028 <font class="preprocessor">#ifndef _chemistry_qc_wfn_orbital_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_wfn_orbital_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include &lt;math/isosurf/volume.h&gt;</font>
00036 <font class="preprocessor">#include &lt;chemistry/qc/wfn/obwfn.h&gt;</font>
00037 
00038 <font class="keyword">namespace </font>sc {
00039 
00040 <font class="keyword">class </font>Orbital: <font class="keyword">public</font> Volume {
00041   <font class="keyword">protected</font>:
00042     Ref&lt;OneBodyWavefunction&gt; wfn_;
00043     <font class="keywordtype">int</font> orbital_;
00044 
00045     <font class="keyword">virtual</font> <font class="keywordtype">void</font> compute();
00046   <font class="keyword">public</font>:
00047     Orbital(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00048     Orbital(<font class="keyword">const</font> Ref&lt;OneBodyWavefunction&gt;&amp;, <font class="keywordtype">int</font> orbital);
00049     ~Orbital();
00050     <font class="keyword">virtual</font> <font class="keywordtype">void</font> boundingbox(<font class="keywordtype">double</font> valuemin,
00051                              <font class="keywordtype">double</font> valuemax,
00052                              SCVector3&amp; p1, SCVector3&amp; p2);
00053 };
00054 
00055 }
00056 
00057 <font class="preprocessor">#endif</font>
00058 <font class="preprocessor"></font>
00059 <font class="comment">// Local Variables:</font>
00060 <font class="comment">// mode: c++</font>
00061 <font class="comment">// c-file-style: "CLJ"</font>
00062 <font class="comment">// End:</font>
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