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<hr><h1>transform.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// transform.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 &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">#if defined(__GNUC__)</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00031 <font class="preprocessor"></font>
00032 <font class="preprocessor">#ifndef _chemistry_qc_basis_transform_h</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_transform_h</font>
00034 <font class="preprocessor"></font>
00035 <font class="keyword">namespace </font>sc {
00036 
00037 <font class="comment">// ///////////////////////////////////////////////////////////////////////////</font>
00038 
<a name="l00041"></a><a class="code" href="class_sc__SphericalTransformComponent.html">00041</a> <font class="keyword">class </font>SphericalTransformComponent {
00042   <font class="keyword">protected</font>:
00043     <font class="keywordtype">double</font> coef_;
00044     <font class="keywordtype">int</font> a_, b_, c_, cartindex_, pureindex_;
00045 
00046   <font class="keyword">public</font>:
<a name="l00048"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a0">00048</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a0">a</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> a_; }
<a name="l00050"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a1">00050</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a1">b</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> b_; }
<a name="l00052"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a2">00052</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a2">c</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> c_; }
<a name="l00054"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a3">00054</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a3">cartindex</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> cartindex_; }
<a name="l00056"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a4">00056</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a4">pureindex</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> pureindex_; }
<a name="l00058"></a><a class="code" href="class_sc__SphericalTransformComponent.html#a5">00058</a>     <font class="keywordtype">double</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a5">coef</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> coef_; }
00059 
00068     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__SphericalTransformComponent.html#a6">init</a>(<font class="keywordtype">int</font> a, <font class="keywordtype">int</font> b, <font class="keywordtype">int</font> c, <font class="keywordtype">double</font> coef, <font class="keywordtype">int</font> pureindex) =0;
00069 };
00070 
00071 <font class="comment">// ///////////////////////////////////////////////////////////////////////////</font>
00072 
<a name="l00075"></a><a class="code" href="class_sc__SphericalTransform.html">00075</a> <font class="keyword">class </font>SphericalTransform {
00076   <font class="keyword">protected</font>:
00077     <font class="keywordtype">int</font> n_;
00078     <font class="keywordtype">int</font> l_;
00079     <font class="keywordtype">int</font> subl_;
00080     SphericalTransformComponent *components_;
00081 
00082     <a class="code" href="class_sc__SphericalTransform.html#b1">SphericalTransform</a>();
00083 
00091     <a class="code" href="class_sc__SphericalTransform.html#b1">SphericalTransform</a>(<font class="keywordtype">int</font> l, <font class="keywordtype">int</font> subl = -1);
00092 
00097     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__SphericalTransform.html#b2">init</a>();
00098     
00099   <font class="keyword">public</font>:
00100     <font class="keyword">virtual</font> ~SphericalTransform();
00101 
00103     <font class="keywordtype">void</font> <a class="code" href="class_sc__SphericalTransform.html#a1">add</a>(<font class="keywordtype">int</font> a, <font class="keywordtype">int</font> b, <font class="keywordtype">int</font> c, <font class="keywordtype">double</font> coef, <font class="keywordtype">int</font> pureindex);
00104 
<a name="l00106"></a><a class="code" href="class_sc__SphericalTransform.html#a2">00106</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a2">cartindex</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].cartindex(); }
<a name="l00108"></a><a class="code" href="class_sc__SphericalTransform.html#a3">00108</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a3">pureindex</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].pureindex(); }
<a name="l00110"></a><a class="code" href="class_sc__SphericalTransform.html#a4">00110</a>     <font class="keywordtype">double</font> <a class="code" href="class_sc__SphericalTransform.html#a4">coef</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].coef(); }
<a name="l00112"></a><a class="code" href="class_sc__SphericalTransform.html#a5">00112</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a5">a</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].a(); }
<a name="l00114"></a><a class="code" href="class_sc__SphericalTransform.html#a6">00114</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a6">b</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].b(); }
<a name="l00116"></a><a class="code" href="class_sc__SphericalTransform.html#a7">00116</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a7">c</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> components_[i].c(); }
<a name="l00118"></a><a class="code" href="class_sc__SphericalTransform.html#a8">00118</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a8">l</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> l_; }
<a name="l00120"></a><a class="code" href="class_sc__SphericalTransform.html#a9">00120</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__SphericalTransform.html#a9">n</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> n_; }
00121 
00124     <font class="keyword">virtual</font> SphericalTransformComponent * <a class="code" href="class_sc__SphericalTransform.html#a10">new_components</a>() = 0;
00125 };
00126 
<a name="l00128"></a><a class="code" href="class_sc__ISphericalTransform.html">00128</a> <font class="keyword">class </font>ISphericalTransform: <font class="keyword">public</font> SphericalTransform {
00129   <font class="keyword">protected</font>:
00130     ISphericalTransform();
00131     ISphericalTransform(<font class="keywordtype">int</font> l,<font class="keywordtype">int</font> subl=-1);
00132     <font class="keywordtype">void</font> <a class="code" href="class_sc__ISphericalTransform.html#b2">init</a>();
00133 };
00134 
00135 <font class="comment">// ///////////////////////////////////////////////////////////////////////////</font>
00136 
<a name="l00138"></a><a class="code" href="class_sc__SphericalTransformIter.html">00138</a> <font class="keyword">class </font>SphericalTransformIter {
00139   <font class="keyword">private</font>:
00140     <font class="keywordtype">int</font> i_;
00141 
00142   <font class="keyword">protected</font>:
00143     <font class="keyword">const</font> SphericalTransform *transform_;
00144     
00145   <font class="keyword">public</font>:
00146     SphericalTransformIter();
00147     SphericalTransformIter(<font class="keyword">const</font> SphericalTransform*);
00148 
00149     <font class="keywordtype">void</font> begin()<font class="keyword"> </font>{ i_ = 0; }
00150     <font class="keywordtype">void</font> start()<font class="keyword"> </font>{ begin(); }
00151     <font class="keywordtype">void</font> next()<font class="keyword"> </font>{ i_++; }
00152     <font class="keywordtype">int</font> ready()<font class="keyword"> </font>{ <font class="keywordflow">return</font> i_ &lt; transform_-&gt;n(); }
00153     operator int()<font class="keyword"> </font>{ <font class="keywordflow">return</font> ready(); }
00154     <font class="keywordtype">int</font> l()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;l(); }
00155     <font class="keywordtype">int</font> cartindex()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;cartindex(i_); }
00156     <font class="keywordtype">int</font> pureindex()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;pureindex(i_); }
00157     <font class="keywordtype">int</font> bfn()<font class="keyword"> </font>{ <font class="keywordflow">return</font> pureindex(); }
00158     <font class="keywordtype">double</font> coef()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;coef(i_); }
00159     <font class="keywordtype">int</font> a()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;a(i_); }
00160     <font class="keywordtype">int</font> b()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;b(i_); }
00161     <font class="keywordtype">int</font> c()<font class="keyword"> </font>{ <font class="keywordflow">return</font> transform_-&gt;c(i_); }
00162     <font class="keywordtype">int</font> l(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> i?(i==1?b():c()):a(); }
00163     <font class="keywordtype">int</font> n()<font class="keyword"> </font>{ <font class="keywordflow">return</font> 2*l() + 1; }
00164 };
00165 
00166 }
00167 
00168 <font class="preprocessor">#endif</font>
00169 <font class="preprocessor"></font>
00170 <font class="comment">// Local Variables:</font>
00171 <font class="comment">// mode: c++</font>
00172 <font class="comment">// c-file-style: "ETS"</font>
00173 <font class="comment">// End:</font>
</div></pre><hr>
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