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<hr><h1>shellrot.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// shellrot.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></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_basis_shellrot_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_shellrot_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 <math/symmetry/pointgrp.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 <font class="keyword">class </font>Integral;
<a name="l00043"></a><a class="code" href="class_sc__ShellRotation.html">00043</a> <font class="keyword">class </font>ShellRotation {
00044 <font class="keyword">private</font>:
00045 <font class="keywordtype">int</font> n_;
00046 <font class="keywordtype">int</font> am_;
00047 <font class="keywordtype">double</font> **r;
00048
00049 <font class="keywordtype">void</font> done();
00050
00051 <font class="keyword">public</font>:
00054 <font class="keywordtype">void</font> <a class="code" href="class_sc__ShellRotation.html#a0">init</a>(<font class="keywordtype">int</font> a, SymmetryOperation&, <font class="keyword">const</font> Ref<Integral>&);
00058 <font class="keywordtype">void</font> <a class="code" href="class_sc__ShellRotation.html#a1">init_pure</a>(<font class="keywordtype">int</font> a, SymmetryOperation&, <font class="keyword">const</font> Ref<Integral>&);
00059
00061 <a class="code" href="class_sc__ShellRotation.html#a2">ShellRotation</a>(<font class="keywordtype">int</font> n);
00063 <a class="code" href="class_sc__ShellRotation.html#a2">ShellRotation</a>(<font class="keyword">const</font> ShellRotation&);
00065 <a class="code" href="class_sc__ShellRotation.html#a2">ShellRotation</a>(<font class="keywordtype">int</font> a, SymmetryOperation&, <font class="keyword">const</font> Ref<Integral>&, <font class="keywordtype">int</font> pure =0);
00066 <font class="keyword">virtual</font> ~ShellRotation();
00067
00069 ShellRotation& <a class="code" href="class_sc__ShellRotation.html#a6">operator=</a>(<font class="keyword">const</font> ShellRotation&);
00070
<a name="l00072"></a><a class="code" href="class_sc__ShellRotation.html#a7">00072</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__ShellRotation.html#a7">am</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> am_; }
<a name="l00074"></a><a class="code" href="class_sc__ShellRotation.html#a8">00074</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__ShellRotation.html#a8">dim</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> n_; }
00075
<a name="l00077"></a><a class="code" href="class_sc__ShellRotation.html#a9">00077</a> <font class="keywordtype">double</font>& <a class="code" href="class_sc__ShellRotation.html#a9">operator()</a>(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> </font>{ <font class="keywordflow">return</font> r[i][j]; }
<a name="l00079"></a><a class="code" href="class_sc__ShellRotation.html#a10">00079</a> <font class="keywordtype">double</font>* <a class="code" href="class_sc__ShellRotation.html#a10">operator[]</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> r[i]; }
00080
00082 ShellRotation <a class="code" href="class_sc__ShellRotation.html#a11">operate</a>(<font class="keyword">const</font> ShellRotation&rot) <font class="keyword">const</font>;
00084 ShellRotation <a class="code" href="class_sc__ShellRotation.html#a12">transform</a>(<font class="keyword">const</font> ShellRotation&rot) <font class="keyword">const</font>;
00085
00087 <font class="keywordtype">double</font> <a class="code" href="class_sc__ShellRotation.html#a13">trace</a>() <font class="keyword">const</font>;
00088
00090 <font class="keywordtype">void</font> <a class="code" href="class_sc__ShellRotation.html#a14">print</a>() <font class="keyword">const</font>;
00091 };
00092
00093 }
00094
00095 <font class="preprocessor">#endif</font>
00096 <font class="preprocessor"></font>
00097 <font class="comment">// Local Variables:</font>
00098 <font class="comment">// mode: c++</font>
00099 <font class="comment">// c-file-style: "ETS"</font>
00100 <font class="comment">// End:</font>
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