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<hr><h1>pointgrp.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// pointgrp.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Modifications are</font>
00005 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00006 <font class="comment">//</font>
00007 <font class="comment">// Author: Edward Seidl <seidl@janed.com></font>
00008 <font class="comment">// Maintainer: LPS</font>
00009 <font class="comment">//</font>
00010 <font class="comment">// This file is part of the SC Toolkit.</font>
00011 <font class="comment">//</font>
00012 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00013 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00014 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00015 <font class="comment">// any later version.</font>
00016 <font class="comment">//</font>
00017 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00018 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00019 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00020 <font class="comment">// GNU Library General Public License for more details.</font>
00021 <font class="comment">//</font>
00022 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00023 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00024 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00025 <font class="comment">//</font>
00026 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00027 <font class="comment">//</font>
00028
00029 <font class="comment">/* pointgrp.h -- definition of the point group classes</font>
00030 <font class="comment"> *</font>
00031 <font class="comment"> * THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A</font>
00032 <font class="comment"> * "UNITED STATES GOVERNMENT WORK". IT WAS WRITTEN AS A PART OF THE</font>
00033 <font class="comment"> * AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE. THIS MEANS IT</font>
00034 <font class="comment"> * CANNOT BE COPYRIGHTED. THIS SOFTWARE IS FREELY AVAILABLE TO THE</font>
00035 <font class="comment"> * PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO</font>
00036 <font class="comment"> * RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.</font>
00037 <font class="comment"> *</font>
00038 <font class="comment"> * Author:</font>
00039 <font class="comment"> * E. T. Seidl</font>
00040 <font class="comment"> * Bldg. 12A, Rm. 2033</font>
00041 <font class="comment"> * Computer Systems Laboratory</font>
00042 <font class="comment"> * Division of Computer Research and Technology</font>
00043 <font class="comment"> * National Institutes of Health</font>
00044 <font class="comment"> * Bethesda, Maryland 20892</font>
00045 <font class="comment"> * Internet: seidl@alw.nih.gov</font>
00046 <font class="comment"> * June, 1993</font>
00047 <font class="comment"> */</font>
00048
00049 <font class="preprocessor">#ifdef __GNUC__</font>
00050 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00051 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00052 <font class="preprocessor"></font>
00053 <font class="preprocessor">#ifndef _math_symmetry_pointgrp_h</font>
00054 <font class="preprocessor"></font><font class="preprocessor">#define _math_symmetry_pointgrp_h</font>
00055 <font class="preprocessor"></font>
00056 <font class="preprocessor">#include <iostream></font>
00057
00058 <font class="preprocessor">#include <util/class/class.h></font>
00059 <font class="preprocessor">#include <util/state/state.h></font>
00060 <font class="preprocessor">#include <util/keyval/keyval.h></font>
00061 <font class="preprocessor">#include <math/scmat/vector3.h></font>
00062
00063 <font class="keyword">namespace </font>sc {
00064
00065 <font class="comment">// //////////////////////////////////////////////////////////////////</font>
00066
<a name="l00070"></a><a class="code" href="class_sc__SymmetryOperation.html">00070</a> <font class="keyword">class </font>SymmetryOperation {
00071 <font class="keyword">private</font>:
00072 <font class="keywordtype">double</font> d[3][3];
00073
00074 <font class="keyword">public</font>:
00075 SymmetryOperation();
00076 SymmetryOperation(<font class="keyword">const</font> SymmetryOperation &);
00077 ~SymmetryOperation();
00078
<a name="l00080"></a><a class="code" href="class_sc__SymmetryOperation.html#a3">00080</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__SymmetryOperation.html#a3">trace</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> d[0][0]+d[1][1]+d[2][2]; }
00081
<a name="l00083"></a><a class="code" href="class_sc__SymmetryOperation.html#a4">00083</a> <font class="keywordtype">double</font>* <a class="code" href="class_sc__SymmetryOperation.html#a4">operator[]</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> d[i]; }
00084
<a name="l00086"></a><a class="code" href="class_sc__SymmetryOperation.html#a5">00086</a> <font class="keyword">const</font> <font class="keywordtype">double</font>* <a class="code" href="class_sc__SymmetryOperation.html#a4">operator[]</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> d[i]; }
00087
<a name="l00090"></a><a class="code" href="class_sc__SymmetryOperation.html#a6">00090</a> <font class="keywordtype">double</font>& <a class="code" href="class_sc__SymmetryOperation.html#a6">operator()</a>(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> </font>{ <font class="keywordflow">return</font> d[i][j]; }
00091
<a name="l00093"></a><a class="code" href="class_sc__SymmetryOperation.html#a7">00093</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__SymmetryOperation.html#a6">operator()</a>(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> d[i][j]; }
00094
<a name="l00096"></a><a class="code" href="class_sc__SymmetryOperation.html#a8">00096</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a8">zero</a>()<font class="keyword"> </font>{ memset(d,0,<font class="keyword">sizeof</font>(<font class="keywordtype">double</font>)*9); }
00097
00099 SymmetryOperation <a class="code" href="class_sc__SymmetryOperation.html#a9">operate</a>(<font class="keyword">const</font> SymmetryOperation& r) <font class="keyword">const</font>;
00100
00102 SymmetryOperation <a class="code" href="class_sc__SymmetryOperation.html#a10">transform</a>(<font class="keyword">const</font> SymmetryOperation& r) <font class="keyword">const</font>;
00103
<a name="l00105"></a><a class="code" href="class_sc__SymmetryOperation.html#a11">00105</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a11">unit</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a8">zero</a>(); d[0][0] = d[1][1] = d[2][2] = 1.0; }
00106
<a name="l00108"></a><a class="code" href="class_sc__SymmetryOperation.html#a12">00108</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a12">E</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a11">unit</a>(); }
00109
<a name="l00111"></a><a class="code" href="class_sc__SymmetryOperation.html#a13">00111</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a13">i</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a8">zero</a>(); d[0][0] = d[1][1] = d[2][2] = -1.0; }
00112
<a name="l00114"></a><a class="code" href="class_sc__SymmetryOperation.html#a14">00114</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a14">sigma_h</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a11">unit</a>(); d[2][2] = -1.0; }
00115
<a name="l00117"></a><a class="code" href="class_sc__SymmetryOperation.html#a15">00117</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a15">sigma_xz</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a11">unit</a>(); d[1][1] = -1.0; }
00118
<a name="l00120"></a><a class="code" href="class_sc__SymmetryOperation.html#a16">00120</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a16">sigma_yz</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a11">unit</a>(); d[0][0] = -1.0; }
00121
00123 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a17">rotation</a>(<font class="keywordtype">int</font> n);
00124 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a17">rotation</a>(<font class="keywordtype">double</font> theta);
00125
<a name="l00127"></a><a class="code" href="class_sc__SymmetryOperation.html#a19">00127</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a19">c2_x</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a13">i</a>(); d[0][0] = 1.0; }
00128
<a name="l00130"></a><a class="code" href="class_sc__SymmetryOperation.html#a20">00130</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a20">c2_y</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymmetryOperation.html#a13">i</a>(); d[1][1] = 1.0; }
00131
00132 <font class="keywordtype">void</font> transpose();
00133
00135 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymmetryOperation.html#a22">print</a>(std::ostream& =ExEnv::out0()) <font class="keyword">const</font>;
00136 };
00137
00138 <font class="comment">// //////////////////////////////////////////////////////////////////</font>
00139
<a name="l00145"></a><a class="code" href="class_sc__SymRep.html">00145</a> <font class="keyword">class </font>SymRep {
00146 <font class="keyword">private</font>:
00147 <font class="keywordtype">int</font> n;
00148 <font class="keywordtype">double</font> d[5][5];
00149
00150 <font class="keyword">public</font>:
00151 SymRep(<font class="keywordtype">int</font> =0);
00152 SymRep(<font class="keyword">const</font> SymmetryOperation&);
00153 ~SymRep();
00154
00156 <a class="code" href="class_sc__SymRep.html#a3">operator SymmetryOperation</a>() <font class="keyword">const</font>;
00157
00159 <font class="keyword">inline</font> <font class="keywordtype">double</font> <a class="code" href="class_sc__SymRep.html#a4">trace</a>() <font class="keyword">const</font>;
00160
<a name="l00162"></a><a class="code" href="class_sc__SymRep.html#a5">00162</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a5">set_dim</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ n=i; }
00163
<a name="l00165"></a><a class="code" href="class_sc__SymRep.html#a6">00165</a> <font class="keywordtype">double</font>* <a class="code" href="class_sc__SymRep.html#a6">operator[]</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> d[i]; }
<a name="l00167"></a><a class="code" href="class_sc__SymRep.html#a7">00167</a> <font class="keyword">const</font> <font class="keywordtype">double</font>* <a class="code" href="class_sc__SymRep.html#a6">operator[]</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> d[i]; }
00168
<a name="l00171"></a><a class="code" href="class_sc__SymRep.html#a8">00171</a> <font class="keywordtype">double</font>& <a class="code" href="class_sc__SymRep.html#a8">operator()</a>(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> </font>{ <font class="keywordflow">return</font> d[i][j]; }
<a name="l00173"></a><a class="code" href="class_sc__SymRep.html#a9">00173</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__SymRep.html#a8">operator()</a>(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> d[i][j]; }
00174
<a name="l00176"></a><a class="code" href="class_sc__SymRep.html#a10">00176</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a10">zero</a>()<font class="keyword"> </font>{ memset(d,0,<font class="keyword">sizeof</font>(<font class="keywordtype">double</font>)*25); }
00177
00179 SymRep <a class="code" href="class_sc__SymRep.html#a11">operate</a>(<font class="keyword">const</font> SymRep& r) <font class="keyword">const</font>;
00180
00182 SymRep <a class="code" href="class_sc__SymRep.html#a12">transform</a>(<font class="keyword">const</font> SymRep& r) <font class="keyword">const</font>;
00183
<a name="l00185"></a><a class="code" href="class_sc__SymRep.html#a13">00185</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a13">unit</a>()<font class="keyword"> </font>{
00186 <a class="code" href="class_sc__SymRep.html#a10">zero</a>(); d[0][0] = d[1][1] = d[2][2] = d[3][3] = d[4][4] = 1.0;
00187 }
00188
<a name="l00190"></a><a class="code" href="class_sc__SymRep.html#a14">00190</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a14">E</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymRep.html#a13">unit</a>(); }
00191
<a name="l00193"></a><a class="code" href="class_sc__SymRep.html#a15">00193</a> <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a15">i</a>()<font class="keyword"> </font>{ <a class="code" href="class_sc__SymRep.html#a10">zero</a>(); d[0][0] = d[1][1] = d[2][2] = d[3][3] = d[4][4] = -1.0;}
00194
00196 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a16">sigma_h</a>();
00197
00199 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a17">sigma_xz</a>();
00200
00202 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a18">sigma_yz</a>();
00203
00205 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a19">rotation</a>(<font class="keywordtype">int</font> n);
00206 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a19">rotation</a>(<font class="keywordtype">double</font> theta);
00207
00209 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a21">c2_x</a>();
00210
00212 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a22">c2_y</a>();
00213
00215 <font class="keywordtype">void</font> <a class="code" href="class_sc__SymRep.html#a23">print</a>(std::ostream& =ExEnv::out0()) <font class="keyword">const</font>;
00216 };
00217
00218 <font class="keyword">inline</font> <font class="keywordtype">double</font>
<a name="l00219"></a><a class="code" href="class_sc__SymRep.html#a4">00219</a> SymRep::trace()<font class="keyword"> const</font>
00220 <font class="keyword"></font>{
00221 <font class="keywordtype">double</font> r=0;
00222 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> i=0; i < n; i++)
00223 r += d[i][i];
00224 <font class="keywordflow">return</font> r;
00225 }
00226
00227 <font class="comment">// //////////////////////////////////////////////////////////////////</font>
00228
00229
00230 <font class="keyword">class </font>CharacterTable;
00231
<a name="l00239"></a><a class="code" href="class_sc__IrreducibleRepresentation.html">00239</a> <font class="keyword">class </font>IrreducibleRepresentation {
00240 <font class="keyword">friend</font> <font class="keyword">class </font>CharacterTable;
00241
00242 <font class="keyword">private</font>:
00243 <font class="keywordtype">int</font> g; <font class="comment">// the order of the group</font>
00244 <font class="keywordtype">int</font> degen; <font class="comment">// the degeneracy of the irrep</font>
00245 <font class="keywordtype">int</font> nrot_; <font class="comment">// the number of rotations in this irrep</font>
00246 <font class="keywordtype">int</font> ntrans_; <font class="comment">// the number of translations in this irrep</font>
00247 <font class="keywordtype">int</font> complex_; <font class="comment">// true if this irrep has a complex representation</font>
00248 <font class="keywordtype">char</font> *symb; <font class="comment">// mulliken symbol for this irrep</font>
00249 <font class="keywordtype">char</font> *csymb; <font class="comment">// mulliken symbol for this irrep w/o special characters</font>
00250
00251 SymRep *rep; <font class="comment">// representation matrices for the symops</font>
00252
00253 <font class="keyword">public</font>:
00254 <a class="code" href="class_sc__IrreducibleRepresentation.html#a2">IrreducibleRepresentation</a>();
00255 <a class="code" href="class_sc__IrreducibleRepresentation.html#a2">IrreducibleRepresentation</a>(<font class="keyword">const</font> IrreducibleRepresentation&);
00259 <a class="code" href="class_sc__IrreducibleRepresentation.html#a2">IrreducibleRepresentation</a>(<font class="keywordtype">int</font>,<font class="keywordtype">int</font>,<font class="keyword">const</font> <font class="keywordtype">char</font>*,<font class="keyword">const</font> <font class="keywordtype">char</font>* =0);
00260
00261 ~IrreducibleRepresentation();
00262
00263 IrreducibleRepresentation& operator=(<font class="keyword">const</font> IrreducibleRepresentation&);
00264
00266 <font class="keywordtype">void</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a5">init</a>(<font class="keywordtype">int</font> =0, <font class="keywordtype">int</font> =0, <font class="keyword">const</font> <font class="keywordtype">char</font>* =0, <font class="keyword">const</font> <font class="keywordtype">char</font>* =0);
00267
<a name="l00269"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a6">00269</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a6">order</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> g; }
00270
<a name="l00272"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a7">00272</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a7">degeneracy</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> degen; }
00273
<a name="l00275"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a8">00275</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a8">complex</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> complex_; }
00276
<a name="l00278"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a9">00278</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a9">nproj</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> degen*degen; }
00279
<a name="l00281"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a10">00281</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a10">nrot</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nrot_; }
00282
<a name="l00284"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a11">00284</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a11">ntrans</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ntrans_; }
00285
<a name="l00287"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a12">00287</a> <font class="keyword">const</font> <font class="keywordtype">char</font> * <a class="code" href="class_sc__IrreducibleRepresentation.html#a12">symbol</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> symb; }
00288
<a name="l00292"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a13">00292</a> <font class="keyword">const</font> <font class="keywordtype">char</font> * <a class="code" href="class_sc__IrreducibleRepresentation.html#a13">symbol_ns</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (csymb?csymb:symb); }
00293
<a name="l00296"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a14">00296</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a14">character</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{
00297 <font class="keywordflow">return</font> complex_ ? 0.5*rep[i].trace() : rep[i].trace();
00298 }
00299
<a name="l00301"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a15">00301</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a15">p</a>(<font class="keywordtype">int</font> x1, <font class="keywordtype">int</font> x2, <font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rep[i](x1,x2); }
00302
<a name="l00305"></a><a class="code" href="class_sc__IrreducibleRepresentation.html#a16">00305</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a15">p</a>(<font class="keywordtype">int</font> d, <font class="keywordtype">int</font> i)<font class="keyword"> const </font>{
00306 <font class="keywordtype">int</font> dc=d/degen; <font class="keywordtype">int</font> dr=d%degen;
00307 <font class="keywordflow">return</font> rep[i](dr,dc);
00308 }
00309
00313 <font class="keywordtype">void</font> <a class="code" href="class_sc__IrreducibleRepresentation.html#a17">print</a>(std::ostream& =ExEnv::out0()) <font class="keyword">const</font>;
00314 };
00315
00316 <font class="comment">// ///////////////////////////////////////////////////////////</font>
<a name="l00325"></a><a class="code" href="class_sc__CharacterTable.html">00325</a> <font class="comment"></font><font class="keyword">class </font>CharacterTable {
00326 <font class="keyword">public</font>:
00327 <font class="keyword">enum</font> pgroups {C1, CS, CI, CN, CNV, CNH, DN, DND, DNH, SN, T, TH, TD, O,
00328 OH, I, IH};
00329
00330 <font class="keyword">private</font>:
00331 <font class="keywordtype">int</font> g; <font class="comment">// the order of the point group</font>
00332 <font class="keywordtype">int</font> nt; <font class="comment">// order of the princ rot axis</font>
00333 pgroups pg; <font class="comment">// the class of the point group</font>
00334 <font class="keywordtype">int</font> nirrep_; <font class="comment">// the number of irreps in this pg</font>
00335 IrreducibleRepresentation *gamma_; <font class="comment">// an array of irreps</font>
00336 SymmetryOperation *symop; <font class="comment">// the matrices describing sym ops</font>
00337 <font class="keywordtype">int</font> *_inv; <font class="comment">// index of the inverse symop</font>
00338 <font class="keywordtype">char</font> *symb; <font class="comment">// the Schoenflies symbol for the pg</font>
00339
00341 <font class="keywordtype">int</font> parse_symbol();
00343 <font class="keywordtype">int</font> make_table();
00344
00345 <font class="comment">// these create the character tables for the cubic groups</font>
00346 <font class="keywordtype">void</font> t();
00347 <font class="keywordtype">void</font> th();
00348 <font class="keywordtype">void</font> td();
00349 <font class="keywordtype">void</font> o();
00350 <font class="keywordtype">void</font> oh();
00351 <font class="keywordtype">void</font> i();
00352 <font class="keywordtype">void</font> ih();
00353
00354 <font class="keyword">public</font>:
00355 <a class="code" href="class_sc__CharacterTable.html#a1">CharacterTable</a>();
00358 <a class="code" href="class_sc__CharacterTable.html#a1">CharacterTable</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*);
00362 <a class="code" href="class_sc__CharacterTable.html#a1">CharacterTable</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*,<font class="keyword">const</font> SymmetryOperation&);
00363
00364 <a class="code" href="class_sc__CharacterTable.html#a1">CharacterTable</a>(<font class="keyword">const</font> CharacterTable&);
00365 ~CharacterTable();
00366
00367 CharacterTable& operator=(<font class="keyword">const</font> CharacterTable&);
00368
<a name="l00370"></a><a class="code" href="class_sc__CharacterTable.html#a6">00370</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a6">nirrep</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nirrep_; }
<a name="l00372"></a><a class="code" href="class_sc__CharacterTable.html#a7">00372</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a7">order</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> g; }
<a name="l00374"></a><a class="code" href="class_sc__CharacterTable.html#a8">00374</a> <font class="keyword">const</font> <font class="keywordtype">char</font> * <a class="code" href="class_sc__CharacterTable.html#a8">symbol</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> symb; }
<a name="l00376"></a><a class="code" href="class_sc__CharacterTable.html#a9">00376</a> IrreducibleRepresentation& <a class="code" href="class_sc__CharacterTable.html#a9">gamma</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> gamma_[i]; }
<a name="l00378"></a><a class="code" href="class_sc__CharacterTable.html#a10">00378</a> SymmetryOperation& <a class="code" href="class_sc__CharacterTable.html#a10">symm_operation</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{ <font class="keywordflow">return</font> symop[i]; }
00379
<a name="l00383"></a><a class="code" href="class_sc__CharacterTable.html#a11">00383</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a11">complex</a>()<font class="keyword"> const </font>{
00384 <font class="keywordflow">if</font> (pg==CN || pg==SN || pg==CNH || pg==T || pg==TH)
00385 <font class="keywordflow">return</font> 1;
00386 <font class="keywordflow">return</font> 0;
00387 }
00388
<a name="l00390"></a><a class="code" href="class_sc__CharacterTable.html#a12">00390</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a12">inverse</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> _inv[i]; }
00391
00392 <font class="keywordtype">int</font> ncomp()<font class="keyword"> const </font>{
00393 <font class="keywordtype">int</font> ret=0;
00394 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> i=0; i < nirrep_; i++) {
00395 <font class="keywordtype">int</font> nc = (gamma_[i].complex()) ? 1 : gamma_[i].degen;
00396 ret += nc;
00397 }
00398 <font class="keywordflow">return</font> ret;
00399 }
00400
<a name="l00402"></a><a class="code" href="class_sc__CharacterTable.html#a14">00402</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a14">which_irrep</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{
00403 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> ir=0, cn=0; ir < nirrep_; ir++) {
00404 <font class="keywordtype">int</font> nc = (gamma_[ir].complex()) ? 1 : gamma_[ir].degen;
00405 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> c=0; c < nc; c++,cn++)
00406 <font class="keywordflow">if</font> (cn==i)
00407 <font class="keywordflow">return</font> ir;
00408 }
00409 <font class="keywordflow">return</font> -1;
00410 }
00411
<a name="l00413"></a><a class="code" href="class_sc__CharacterTable.html#a15">00413</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__CharacterTable.html#a15">which_comp</a>(<font class="keywordtype">int</font> i)<font class="keyword"> </font>{
00414 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> ir=0, cn=0; ir < nirrep_; ir++) {
00415 <font class="keywordtype">int</font> nc = (gamma_[ir].complex()) ? 1 : gamma_[ir].degen;
00416 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> c=0; c < nc; c++,cn++)
00417 <font class="keywordflow">if</font> (cn==i)
00418 <font class="keywordflow">return</font> c;
00419 }
00420 <font class="keywordflow">return</font> -1;
00421 }
00422
00424 <font class="keywordtype">void</font> <a class="code" href="class_sc__CharacterTable.html#a16">print</a>(std::ostream& =ExEnv::out0()) <font class="keyword">const</font>;
00425 };
00426
00427 <font class="comment">// ///////////////////////////////////////////////////////////</font>
00428
<a name="l00436"></a><a class="code" href="class_sc__PointGroup.html">00436</a> <font class="keyword">class </font>PointGroup: <font class="keyword">public</font> SavableState {
00437 <font class="keyword">private</font>:
00438 <font class="keywordtype">char</font> *symb;
00439 SymmetryOperation frame;
00440 SCVector3 origin_;
00441
00442 <font class="keyword">public</font>:
00443 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>();
00446 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*);
00449 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*,SymmetryOperation&);
00452 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*,SymmetryOperation&,<font class="keyword">const</font> SCVector3&);
00487 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00488
00489 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(StateIn&);
00490 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> PointGroup&);
00491 <a class="code" href="class_sc__PointGroup.html#a1">PointGroup</a>(<font class="keyword">const</font> Ref<PointGroup>&);
00492 ~PointGroup();
00493
00494 PointGroup& operator=(<font class="keyword">const</font> PointGroup&);
00495
00497 <font class="keywordtype">int</font> <a class="code" href="class_sc__PointGroup.html#a10">equiv</a>(<font class="keyword">const</font> Ref<PointGroup> &, <font class="keywordtype">double</font> tol = 1.0e-6) <font class="keyword">const</font>;
00498
00500 CharacterTable <a class="code" href="class_sc__PointGroup.html#a11">char_table</a>() <font class="keyword">const</font>;
<a name="l00502"></a><a class="code" href="class_sc__PointGroup.html#a12">00502</a> <font class="keyword">const</font> <font class="keywordtype">char</font> * <a class="code" href="class_sc__PointGroup.html#a12">symbol</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> symb; }
<a name="l00504"></a><a class="code" href="class_sc__PointGroup.html#a13">00504</a> SymmetryOperation& <a class="code" href="class_sc__PointGroup.html#a13">symm_frame</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> frame; }
<a name="l00506"></a><a class="code" href="class_sc__PointGroup.html#a14">00506</a> <font class="keyword">const</font> SymmetryOperation& <a class="code" href="class_sc__PointGroup.html#a13">symm_frame</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> frame; }
<a name="l00508"></a><a class="code" href="class_sc__PointGroup.html#a15">00508</a> SCVector3& <a class="code" href="class_sc__PointGroup.html#a15">origin</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> origin_; }
00509 <font class="keyword">const</font> SCVector3& <a class="code" href="class_sc__PointGroup.html#a15">origin</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> origin_; }
00510
00512 <font class="keywordtype">void</font> <a class="code" href="class_sc__PointGroup.html#a17">set_symbol</a>(<font class="keyword">const</font> <font class="keywordtype">char</font>*);
00513
00514 <font class="keywordtype">void</font> <a class="code" href="class_sc__PointGroup.html#a18">save_data_state</a>(StateOut& so);
00515
00516 <font class="keywordtype">void</font> <a class="code" href="class_sc__PointGroup.html#a19">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00517 };
00518
00519 }
00520
00521 <font class="preprocessor">#endif</font>
00522 <font class="preprocessor"></font>
00523 <font class="comment">// Local Variables:</font>
00524 <font class="comment">// mode: c++</font>
00525 <font class="comment">// c-file-style: "ETS"</font>
00526 <font class="comment">// End:</font>
</div></pre><hr>
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