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<div class="title">transform3d.h</div> </div>
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<a href="transform3d_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">transform3d.h - Handle 3D transformations in space groups.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 2007 by Jean Bréfort</span>
<a name="l00005"></a>00005 <span class="comment"></span>
<a name="l00006"></a>00006 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00007"></a>00007 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment">This program is free software; you can redistribute it and/or</span>
<a name="l00010"></a>00010 <span class="comment">modify it under the terms of the GNU General Public License as</span>
<a name="l00011"></a>00011 <span class="comment">published by the Free Software Foundation; either version 2 of the</span>
<a name="l00012"></a>00012 <span class="comment">License, or (at your option) any later version.</span>
<a name="l00013"></a>00013 <span class="comment"></span>
<a name="l00014"></a>00014 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00015"></a>00015 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00016"></a>00016 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00017"></a>00017 <span class="comment">GNU General Public License for more details.</span>
<a name="l00018"></a>00018 <span class="comment">***********************************************************************/</span>
<a name="l00019"></a>00019
<a name="l00020"></a>00020 <span class="preprocessor">#ifndef OB_TRANSFORM_3D_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_TRANSFORM_3D_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <<a class="code" href="matrix3x3_8h.shtml" title="Handle 3D Rotation matrix.">openbabel/math/matrix3x3.h</a>></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <list></span>
<a name="l00025"></a>00025 <span class="preprocessor">#include <string></span>
<a name="l00026"></a>00026
<a name="l00027"></a>00027 <span class="keyword">namespace </span>OpenBabel
<a name="l00028"></a>00028 {
<a name="l00029"></a>00029
<a name="l00035"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml">00035</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a>: <span class="keyword">private</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>, <span class="keyword">private</span> <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a>
<a name="l00036"></a>00036 {
<a name="l00037"></a>00037 <span class="keyword">public</span>:
<a name="l00038"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml#a0a78f8c2d77f9ca68c328cff6d46c610">00038</a> <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a>(<span class="keywordtype">void</span>): <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>()
<a name="l00039"></a>00039 {
<a name="l00040"></a>00040 }
<a name="l00041"></a>00041
<a name="l00042"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml#a5d5c44a104265517860c9d695f03c3d7">00042</a> <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a> &m, <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 class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(m), <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a>(v)
<a name="l00043"></a>00043 {
<a name="l00044"></a>00044 Normalize();
<a name="l00045"></a>00045 }
<a name="l00046"></a>00046
<a name="l00047"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml#a1ec90e69b3b2684b37773c15907b1fe0">00047</a> <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a>(<span class="keywordtype">double</span> s): <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(s), <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a>()
<a name="l00048"></a>00048 {
<a name="l00049"></a>00049 }
<a name="l00050"></a>00050
<a name="l00052"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml#a272c7ae3e0b8547a31f5c68ec2a43710">00052</a> <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</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 class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> translation):
<a name="l00053"></a>00053 <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(row1, row2, row3), <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a>(translation)
<a name="l00054"></a>00054 {
<a name="l00055"></a>00055 Normalize();
<a name="l00056"></a>00056 }
<a name="l00057"></a>00057
<a name="l00059"></a>00059
<a name="l00060"></a><a class="code" href="classOpenBabel_1_1transform3d.shtml#a4748a71890565072e61ed711ad218a38">00060</a> <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a>(<span class="keywordtype">double</span> d[3][3], <span class="keywordtype">double</span> t[3]): <a class="code" href="classOpenBabel_1_1matrix3x3.shtml" title="Represents a real 3x3 matrix.">matrix3x3</a>(d), <a class="code" href="classOpenBabel_1_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a>(t)
<a name="l00061"></a>00061 {
<a name="l00062"></a>00062 Normalize();
<a name="l00063"></a>00063 }
<a name="l00064"></a>00064
<a name="l00065"></a>00065 <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_1vector3.shtml" title="Represents a vector in 3-dimensional real space.">vector3</a> &) <span class="keyword">const</span>;
<a name="l00066"></a>00066
<a name="l00067"></a>00067 <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</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_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a> &) <span class="keyword">const</span>;
<a name="l00068"></a>00068
<a name="l00069"></a>00069 std::string DescribeAsString() <span class="keyword">const</span>;
<a name="l00070"></a>00070 std::string DescribeAsValues() <span class="keyword">const</span>;
<a name="l00071"></a>00071
<a name="l00072"></a>00072 <span class="keywordtype">void</span> Normalize();
<a name="l00073"></a>00073 };
<a name="l00074"></a>00074
<a name="l00075"></a><a class="code" href="namespaceOpenBabel.shtml#a7ae0ba0c317c360c22eaa4b481e2dc87">00075</a> <span class="keyword">typedef</span> std::list<transform3d*>::const_iterator <a class="code" href="namespaceOpenBabel.shtml#a7ae0ba0c317c360c22eaa4b481e2dc87">transform3dIterator</a>;
<a name="l00076"></a>00076
<a name="l00077"></a>00077 }
<a name="l00078"></a>00078
<a name="l00079"></a>00079 <span class="preprocessor">#endif // OB_TRANSFORM_3D_H</span>
<a name="l00080"></a>00080 <span class="preprocessor"></span>
</pre></div></div>
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