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<div class="title">matrix3x3.h</div> </div>
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<a href="matrix3x3_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">matrix3x3.cpp - Handle 3D Rotation 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) 2006 by Benoit Jacob</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_MATRIX3x3_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="preprocessor">#define OB_MATRIX3x3_H</span>
<a name="l00023"></a>00023 <span class="preprocessor"></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <ostream></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="preprocessor">#include <<a class="code" href="vector3_8h.shtml" title="Handle 3D coordinates.">openbabel/math/vector3.h</a>></span> <span class="comment">// includes rand.h, which includes <math.h></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="oberror_8h.shtml" title="Handle error messages, warnings, notices, etc.">openbabel/oberror.h</a>></span>
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="preprocessor">#ifndef RAD_TO_DEG</span>
<a name="l00030"></a><a class="code" href="matrix3x3_8h.shtml#a89e47af0449640d4f15191aba5ca24c6">00030</a> <span class="preprocessor"></span><span class="preprocessor">#define RAD_TO_DEG (180.0/M_PI)</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span>
<a name="l00033"></a>00033 <span class="preprocessor">#ifndef DEG_TO_RAD</span>
<a name="l00034"></a><a class="code" href="matrix3x3_8h.shtml#a212460e743fecb084d717bb2180c5a56">00034</a> <span class="preprocessor"></span><span class="preprocessor">#define DEG_TO_RAD (M_PI/180.0)</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00036"></a>00036 <span class="preprocessor"></span>
<a name="l00037"></a>00037 <span class="keyword">namespace </span>OpenBabel
<a name="l00038"></a>00038 {
<a name="l00039"></a>00039 <span class="keyword">class </span>OBRandom; <span class="comment">// class introduction in rand.h</span>
<a name="l00040"></a>00040
<a name="l00041"></a>00041 <span class="comment">// class introduction in matrix3x3.cpp</span>
<a name="l00042"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml">00042</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>
<a name="l00043"></a>00043 {
<a name="l00045"></a>00045
<a name="l00047"></a>00047 <span class="keywordtype">double</span> ele[3][3];
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keyword">public</span>:
<a name="l00051"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a02fbfa24687cc574a29a8d1c0ff0a2db">00051</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(<span class="keywordtype">void</span>)
<a name="l00052"></a>00052 {
<a name="l00053"></a>00053 <span class="comment">// Loops are typically unrolled and/or vectorized</span>
<a name="l00054"></a>00054 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < 3; ++i)
<a name="l00055"></a>00055 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> j = 0; j < 3; ++j)
<a name="l00056"></a>00056 ele[i][j] = 0.0;
<a name="l00057"></a>00057 }
<a name="l00058"></a>00058
<a name="l00060"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#ac0461afe3f76b83a10fe99fac330f702">00060</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(<span class="keywordtype">double</span> s)
<a name="l00061"></a>00061 {
<a name="l00062"></a>00062 <span class="comment">// Loops are typically unrolled and/or vectorized</span>
<a name="l00063"></a>00063 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < 3; ++i)
<a name="l00064"></a>00064 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> j = 0; j < 3; ++j)
<a name="l00065"></a>00065 ele[i][j] = 0.0;
<a name="l00066"></a>00066
<a name="l00067"></a>00067 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < 3; ++i)
<a name="l00068"></a>00068 ele[i][i] = s;
<a name="l00069"></a>00069 }
<a name="l00070"></a>00070
<a name="l00072"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a4736c0c51dc08725c39e02a84c2390ec">00072</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> row1,<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> row2,<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> row3)
<a name="l00073"></a>00073 {
<a name="l00074"></a>00074 ele[0][0] = row1.<a class="code" href="classOpenBabel_1_1vector3.shtml#abef0821fe31ac502f2d11718aef50ae3" title="Access function to get the x-coordinate of the vector.">x</a>();
<a name="l00075"></a>00075 ele[0][1] = row1.<a class="code" href="classOpenBabel_1_1vector3.shtml#a60e843e6f8ec7cf8709da2954bd2c202" title="Access function to get the y-coordinate of the vector.">y</a>();
<a name="l00076"></a>00076 ele[0][2] = row1.<a class="code" href="classOpenBabel_1_1vector3.shtml#ac6512d9d5bc60ad02143f34ba62e010a" title="Access function to get the z-coordinate of the vector.">z</a>();
<a name="l00077"></a>00077 ele[1][0] = row2.<a class="code" href="classOpenBabel_1_1vector3.shtml#abef0821fe31ac502f2d11718aef50ae3" title="Access function to get the x-coordinate of the vector.">x</a>();
<a name="l00078"></a>00078 ele[1][1] = row2.<a class="code" href="classOpenBabel_1_1vector3.shtml#a60e843e6f8ec7cf8709da2954bd2c202" title="Access function to get the y-coordinate of the vector.">y</a>();
<a name="l00079"></a>00079 ele[1][2] = row2.<a class="code" href="classOpenBabel_1_1vector3.shtml#ac6512d9d5bc60ad02143f34ba62e010a" title="Access function to get the z-coordinate of the vector.">z</a>();
<a name="l00080"></a>00080 ele[2][0] = row3.<a class="code" href="classOpenBabel_1_1vector3.shtml#abef0821fe31ac502f2d11718aef50ae3" title="Access function to get the x-coordinate of the vector.">x</a>();
<a name="l00081"></a>00081 ele[2][1] = row3.<a class="code" href="classOpenBabel_1_1vector3.shtml#a60e843e6f8ec7cf8709da2954bd2c202" title="Access function to get the y-coordinate of the vector.">y</a>();
<a name="l00082"></a>00082 ele[2][2] = row3.<a class="code" href="classOpenBabel_1_1vector3.shtml#ac6512d9d5bc60ad02143f34ba62e010a" title="Access function to get the z-coordinate of the vector.">z</a>();
<a name="l00083"></a>00083 }
<a name="l00084"></a>00084
<a name="l00086"></a>00086
<a name="l00087"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a0a0be9b2cd186a15d56efdaaefa9a994">00087</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(<span class="keywordtype">double</span> d[3][3])
<a name="l00088"></a>00088 {
<a name="l00089"></a>00089 <span class="comment">// Loops are typically unrolled and/or vectorized</span>
<a name="l00090"></a>00090 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < 3; ++i)
<a name="l00091"></a>00091 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> j = 0; j < 3; ++j)
<a name="l00092"></a>00092 ele[i][j] = d[i][j];
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="comment">// We could also potentially use memcpy here</span>
<a name="l00095"></a>00095 }
<a name="l00096"></a>00096
<a name="l00098"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a6d3758cd834f7dd0f5c0816231349cb9">00098</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a6d3758cd834f7dd0f5c0816231349cb9" title="Destructor.">~matrix3x3</a>() {}
<a name="l00099"></a>00099
<a name="l00101"></a>00101
<a name="l00104"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a3f648014bbd17f8090159d2d93cbe30c">00104</a> <span class="keywordtype">void</span> GetArray(<span class="keywordtype">double</span> *m)
<a name="l00105"></a>00105 {
<a name="l00106"></a>00106 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < 3; ++i)
<a name="l00107"></a>00107 <span class="keywordflow">for</span> (<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> j = 0; j < 3; ++j)
<a name="l00108"></a>00108 m[3*i+j] = ele[i][j];
<a name="l00109"></a>00109 }
<a name="l00110"></a>00110
<a name="l00113"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#aa6e296b71371e9b9b334dca8c7f3314a">00113</a> <span class="keyword">const</span> <span class="keywordtype">double</span> & operator() (<span class="keywordtype">int</span> row, <span class="keywordtype">int</span> column )<span class="keyword"> const</span>
<a name="l00114"></a>00114 <span class="keyword"> </span>{
<a name="l00115"></a>00115 <span class="keywordflow">return</span> ele[row][column];
<a name="l00116"></a>00116 }
<a name="l00117"></a>00117
<a name="l00120"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a59c4092616c1d0ffc2c3e022350ee02d">00120</a> <span class="keywordtype">double</span> & operator() (<span class="keywordtype">int</span> row, <span class="keywordtype">int</span> column )
<a name="l00121"></a>00121 {
<a name="l00122"></a>00122 <span class="keywordflow">return</span> ele[row][column];
<a name="l00123"></a>00123 }
<a name="l00124"></a>00124
<a name="l00126"></a>00126 <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> inverse(<span class="keywordtype">void</span>) const
<a name="l00127"></a>00127 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00128"></a>00128 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00129"></a>00129 <span class="preprocessor">#endif</span>
<a name="l00130"></a>00130 <span class="preprocessor"></span> ;
<a name="l00131"></a>00131
<a name="l00133"></a>00133 <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> transpose(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00134"></a>00134
<a name="l00136"></a>00136 <span class="keywordtype">void</span> randomRotation(<a class="code" href="classOpenBabel_1_1OBRandom.shtml" title="Random number generator.">OBRandom</a> &rnd);
<a name="l00137"></a>00137
<a name="l00139"></a>00139 <span class="keywordtype">double</span> determinant() <span class="keyword">const</span>;
<a name="l00140"></a>00140
<a name="l00142"></a>00142 <span class="keywordtype">bool</span> isSymmetric(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00143"></a>00143
<a name="l00145"></a>00145
<a name="l00159"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#ae8249851867ad7b2795614ee2b4f0078">00159</a> <span class="keywordtype">bool</span> isOrthogonal(<span class="keywordtype">void</span>)<span class="keyword"> const</span>
<a name="l00160"></a>00160 <span class="keyword"> </span>{
<a name="l00161"></a>00161 <span class="keywordflow">return</span> (*<span class="keyword">this</span> * transpose()).isUnitMatrix();
<a name="l00162"></a>00162 };
<a name="l00163"></a>00163
<a name="l00165"></a>00165 <span class="keywordtype">bool</span> isDiagonal(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00166"></a>00166
<a name="l00168"></a>00168 <span class="keywordtype">bool</span> isUnitMatrix(<span class="keywordtype">void</span>) <span class="keyword">const</span>;
<a name="l00169"></a>00169
<a name="l00171"></a>00171
<a name="l00174"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a0aba6c9a55fa03689378594bb58f1ff1">00174</a> <span class="keywordtype">double</span> Get(<span class="keywordtype">int</span> row,<span class="keywordtype">int</span> column)<span class="keyword"> const</span>
<a name="l00175"></a>00175 <span class="keyword"> </span>{
<a name="l00176"></a>00176 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00177"></a>00177 <span class="preprocessor"></span> <span class="keywordflow">if</span> (row >= 0 && row <= 2 && column >= 0 && column <= 2)
<a name="l00178"></a>00178 <span class="keywordflow">return</span>(ele[row][column]);
<a name="l00179"></a>00179 <span class="keywordflow">else</span>
<a name="l00180"></a>00180 <span class="keywordflow">return</span> 0.0f;
<a name="l00181"></a>00181 <span class="preprocessor">#else</span>
<a name="l00182"></a>00182 <span class="preprocessor"></span> <span class="keywordflow">return</span>(ele[row][column]);
<a name="l00183"></a>00183 <span class="preprocessor">#endif</span>
<a name="l00184"></a>00184 <span class="preprocessor"></span> }
<a name="l00185"></a>00185
<a name="l00187"></a>00187
<a name="l00190"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#aae7e56afba0365c34add2d93288995ca">00190</a> <span class="keywordtype">void</span> Set(<span class="keywordtype">int</span> row,<span class="keywordtype">int</span> column, <span class="keywordtype">double</span> v)
<a name="l00191"></a>00191 {
<a name="l00192"></a>00192 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00193"></a>00193 <span class="preprocessor"></span> <span class="keywordflow">if</span> (row >= 0 && row <= 2 && column >= 0 && column <= 2)
<a name="l00194"></a>00194 ele[row][column]= v;
<a name="l00195"></a>00195 <span class="preprocessor">#else</span>
<a name="l00196"></a>00196 <span class="preprocessor"></span> ele[row][column]= v;
<a name="l00197"></a>00197 <span class="preprocessor">#endif</span>
<a name="l00198"></a>00198 <span class="preprocessor"></span> }
<a name="l00199"></a>00199
<a name="l00201"></a>00201
<a name="l00203"></a>00203 <span class="keywordtype">void</span> SetColumn(<span class="keywordtype">int</span> column, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &v)
<a name="l00204"></a>00204 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00205"></a>00205 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00206"></a>00206 <span class="preprocessor">#endif</span>
<a name="l00207"></a>00207 <span class="preprocessor"></span> ;
<a name="l00208"></a>00208
<a name="l00210"></a>00210
<a name="l00212"></a>00212 <span class="keywordtype">void</span> SetRow(<span class="keywordtype">int</span> row, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &v)
<a name="l00213"></a>00213 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00214"></a>00214 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00215"></a>00215 <span class="preprocessor">#endif</span>
<a name="l00216"></a>00216 <span class="preprocessor"></span> ;
<a name="l00217"></a>00217
<a name="l00219"></a>00219
<a name="l00221"></a>00221 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetColumn(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> col) <span class="keyword">const</span>
<a name="l00222"></a>00222 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00223"></a>00223 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00224"></a>00224 <span class="preprocessor">#endif</span>
<a name="l00225"></a>00225 <span class="preprocessor"></span> ;
<a name="l00226"></a>00226
<a name="l00228"></a>00228
<a name="l00230"></a>00230 <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> GetRow(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> row) <span class="keyword">const</span>
<a name="l00231"></a>00231 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00232"></a>00232 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00233"></a>00233 <span class="preprocessor">#endif</span>
<a name="l00234"></a>00234 <span class="preprocessor"></span> ;
<a name="l00235"></a>00235
<a name="l00237"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a4623ee2f3c5b2b7cc4c2efb081273f62">00237</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &operator*=(<span class="keyword">const</span> <span class="keywordtype">double</span> &c)
<a name="l00238"></a>00238 {
<a name="l00239"></a>00239 <span class="keywordflow">for</span>( <span class="keywordtype">int</span> i = 0; i < 3; i++ )
<a name="l00240"></a>00240 <span class="keywordflow">for</span>( <span class="keywordtype">int</span> j = 0; j < 3; j++ )
<a name="l00241"></a>00241 ele[i][j] *= c;
<a name="l00242"></a>00242 <span class="keywordflow">return</span> *<span class="keyword">this</span>;
<a name="l00243"></a>00243 }
<a name="l00244"></a>00244
<a name="l00246"></a><a class="code" href="classOpenBabel_1_1matrix3x3.shtml#a56c27ea39208380495f812df6b865289">00246</a> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &operator/=(<span class="keyword">const</span> <span class="keywordtype">double</span> &c)
<a name="l00247"></a>00247 {
<a name="l00248"></a>00248 <span class="keywordflow">return</span>( (*<span class="keyword">this</span>) *= ( 1.0 / c ) );
<a name="l00249"></a>00249 }
<a name="l00250"></a>00250
<a name="l00253"></a>00253 <span class="keywordtype">void</span> SetupRotMat(<span class="keywordtype">double</span> x, <span class="keywordtype">double</span> y, <span class="keywordtype">double</span> z);
<a name="l00254"></a>00254
<a name="l00256"></a>00256 <span class="keywordtype">void</span> PlaneReflection(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &norm);
<a name="l00257"></a>00257
<a name="l00260"></a>00260 <span class="keywordtype">void</span> RotAboutAxisByAngle(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &axis, <span class="keyword">const</span> <span class="keywordtype">double</span> angle);
<a name="l00261"></a>00261
<a name="l00267"></a>00267 <span class="keywordtype">void</span> FillOrth(<span class="keywordtype">double</span> alpha, <span class="keywordtype">double</span> beta, <span class="keywordtype">double</span> gamma,
<a name="l00268"></a>00268 <span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b, <span class="keywordtype">double</span> c);
<a name="l00269"></a>00269
<a name="l00271"></a>00271 <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> findEigenvectorsIfSymmetric(<a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &eigenvals) <span class="keyword">const</span>
<a name="l00272"></a>00272 <span class="preprocessor">#ifdef OB_OLD_MATH_CHECKS</span>
<a name="l00273"></a>00273 <span class="preprocessor"></span> <span class="keywordflow">throw</span>(<a class="code" href="classOpenBabel_1_1OBError.shtml" title="Customizable error handling and logging -- store a message, including the method yielding the error...">OBError</a>)
<a name="l00274"></a>00274 <span class="preprocessor">#endif</span>
<a name="l00275"></a>00275 <span class="preprocessor"></span> ;
<a name="l00276"></a>00276
<a name="l00278"></a>00278 <span class="keyword">friend</span> OBAPI <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> <a class="code" href="namespaceOpenBabel.shtml#a56b20579149ab8b5807475d4302c33a2" title="Multiplication with a scalar.">operator *</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &,<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &);
<a name="l00279"></a>00279
<a name="l00281"></a>00281 <span class="keyword">friend</span> OBAPI <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> <a class="code" href="namespaceOpenBabel.shtml#a56b20579149ab8b5807475d4302c33a2" title="Multiplication with a scalar.">operator *</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &,<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &);
<a name="l00282"></a>00282
<a name="l00284"></a>00284 <span class="keyword">friend</span> OBAPI std::ostream& <a class="code" href="namespaceOpenBabel.shtml#a70c653ee69fdbd27f77d430e4aed3cad" title="Prints a representation of the vector as a row vector of the form "<0.1,1,2>".">operator<< </a>( std::ostream&, <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> & ) ;
<a name="l00285"></a>00285
<a name="l00287"></a>00287 <span class="keyword">static</span> <span class="keywordtype">void</span> jacobi(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> n, <span class="keywordtype">double</span> *a, <span class="keywordtype">double</span> *d, <span class="keywordtype">double</span> *v);
<a name="l00288"></a>00288 };
<a name="l00289"></a>00289
<a name="l00290"></a>00290 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00291"></a>00291 <span class="preprocessor"></span> OBAPI vector3 <a class="code" href="namespaceOpenBabel.shtml#af1a9769dcdfc9bb77a3747a3c89c3d03">center_coords</a>(<span class="keywordtype">double</span>*,<span class="keywordtype">int</span>);
<a name="l00292"></a>00292 <span class="preprocessor">#endif</span>
<a name="l00293"></a>00293 <span class="preprocessor"></span>}
<a name="l00294"></a>00294
<a name="l00295"></a>00295 <span class="preprocessor">#endif // OB_MATRIX3x3_H</span>
<a name="l00296"></a>00296 <span class="preprocessor"></span>
</pre></div></div>
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