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<a href="spacegroup_8h.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a name="l00001"></a><span class="lineno"> 1</span> <span class="comment">// -*- C++ -*-</span></div>
<div class="line"><a name="l00002"></a><span class="lineno"> 2</span> </div>
<div class="line"><a name="l00003"></a><span class="lineno"> 3</span> <span class="comment">/*</span></div>
<div class="line"><a name="l00004"></a><span class="lineno"> 4</span> <span class="comment"> * Gnome Chemistry Utils</span></div>
<div class="line"><a name="l00005"></a><span class="lineno"> 5</span> <span class="comment"> * spacegroup.h - Handle Crystallographic Space Groups.</span></div>
<div class="line"><a name="l00006"></a><span class="lineno"> 6</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00007"></a><span class="lineno"> 7</span> <span class="comment"> * Copyright (C) 2007-2012 by Jean Bréfort</span></div>
<div class="line"><a name="l00008"></a><span class="lineno"> 8</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00009"></a><span class="lineno"> 9</span> <span class="comment"> * This file was originally part of the Open Babel project.</span></div>
<div class="line"><a name="l00010"></a><span class="lineno"> 10</span> <span class="comment"> * For more information, see <http://openbabel.sourceforge.net/></span></div>
<div class="line"><a name="l00011"></a><span class="lineno"> 11</span> <span class="comment"> *</span></div>
<div class="line"><a name="l00012"></a><span class="lineno"> 12</span> <span class="comment"> * This program is free software; you can redistribute it and/or</span></div>
<div class="line"><a name="l00013"></a><span class="lineno"> 13</span> <span class="comment"> * modify it under the terms of the GNU General Public License as</span></div>
<div class="line"><a name="l00014"></a><span class="lineno"> 14</span> <span class="comment"> * published by the Free Software Foundation; either version 3 of the</span></div>
<div class="line"><a name="l00015"></a><span class="lineno"> 15</span> <span class="comment"> * License, or (at your option) any later version.</span></div>
<div class="line"><a name="l00016"></a><span class="lineno"> 16</span> <span class="comment"></span></div>
<div class="line"><a name="l00017"></a><span class="lineno"> 17</span> <span class="comment"> * This program is distributed in the hope that it will be useful,</span></div>
<div class="line"><a name="l00018"></a><span class="lineno"> 18</span> <span class="comment"> * but WITHOUT ANY WARRANTY; without even the implied warranty of</span></div>
<div class="line"><a name="l00019"></a><span class="lineno"> 19</span> <span class="comment"> * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span></div>
<div class="line"><a name="l00020"></a><span class="lineno"> 20</span> <span class="comment"> * GNU General Public License for more details.</span></div>
<div class="line"><a name="l00021"></a><span class="lineno"> 21</span> <span class="comment"> */</span></div>
<div class="line"><a name="l00022"></a><span class="lineno"> 22</span> </div>
<div class="line"><a name="l00023"></a><span class="lineno"> 23</span> <span class="preprocessor">#ifndef GCU_SPACE_GROUP_H</span></div>
<div class="line"><a name="l00024"></a><span class="lineno"> 24</span> <span class="preprocessor"></span><span class="preprocessor">#define GCU_SPACE_GROUP_H</span></div>
<div class="line"><a name="l00025"></a><span class="lineno"> 25</span> <span class="preprocessor"></span></div>
<div class="line"><a name="l00026"></a><span class="lineno"> 26</span> <span class="preprocessor">#include "<a class="code" href="macros_8h.html">macros.h</a>"</span></div>
<div class="line"><a name="l00027"></a><span class="lineno"> 27</span> <span class="preprocessor">#include <string></span></div>
<div class="line"><a name="l00028"></a><span class="lineno"> 28</span> <span class="preprocessor">#include <list></span></div>
<div class="line"><a name="l00029"></a><span class="lineno"> 29</span> </div>
<div class="line"><a name="l00030"></a><span class="lineno"> 30</span> <span class="keyword">namespace </span>gcu</div>
<div class="line"><a name="l00031"></a><span class="lineno"> 31</span> {</div>
<div class="line"><a name="l00032"></a><span class="lineno"> 32</span> </div>
<div class="line"><a name="l00033"></a><span class="lineno"> 33</span> <span class="keyword">class </span>Transform3d;</div>
<div class="line"><a name="l00034"></a><span class="lineno"> 34</span> <span class="keyword">class </span>Vector;</div>
<div class="line"><a name="l00035"></a><span class="lineno"> 35</span> </div>
<div class="line"><a name="l00041"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html"> 41</a></span> <span class="keyword">class </span><a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a></div>
<div class="line"><a name="l00042"></a><span class="lineno"> 42</span> {</div>
<div class="line"><a name="l00043"></a><span class="lineno"> 43</span> <span class="keyword">friend</span> <span class="keyword">class </span>SpaceGroupPrivate;</div>
<div class="line"><a name="l00044"></a><span class="lineno"> 44</span> <span class="keyword">public</span>:</div>
<div class="line"><a name="l00048"></a><span class="lineno"> 48</span>  <a class="code" href="classgcu_1_1SpaceGroup.html#a2d1182b3f2d9b2b56ad19806fb63d1c6">SpaceGroup</a>();</div>
<div class="line"><a name="l00052"></a><span class="lineno"> 52</span>  <a class="code" href="classgcu_1_1SpaceGroup.html#a29acc2996ed1cf70f7c8ca8b9ad14766">~SpaceGroup</a>();</div>
<div class="line"><a name="l00053"></a><span class="lineno"> 53</span> </div>
<div class="line"><a name="l00061"></a><span class="lineno"> 61</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1SpaceGroup.html#a9f08e65bf093ed4f5bdb0fdd3300aa2c">AddTransform</a>(<span class="keyword">const</span> std::string &s);</div>
<div class="line"><a name="l00062"></a><span class="lineno"> 62</span> </div>
<div class="line"><a name="l00070"></a><span class="lineno"> 70</span>  std::list<Vector> <a class="code" href="classgcu_1_1SpaceGroup.html#a34a2126fddcfeee6e1cefeb2d2c75c2f">Transform</a> (<a class="code" href="classgcu_1_1Vector.html" title="3D vector.">Vector</a> <span class="keyword">const</span> &v) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00071"></a><span class="lineno"> 71</span> </div>
<div class="line"><a name="l00078"></a><span class="lineno"> 78</span>  <a class="code" href="classgcu_1_1Transform3d.html" title="Handle 3D transformations, such as space group definitions.">Transform3d</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a3fb5c449d79e78d3a5ab54b04dfb7b9b">GetFirstTransform</a> (std::list <Transform3d*>::const_iterator &i) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00084"></a><span class="lineno"> 84</span>  <a class="code" href="classgcu_1_1Transform3d.html" title="Handle 3D transformations, such as space group definitions.">Transform3d</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a804541ee01b70ecc903d2465d2feaf64">GetNextTransform</a> (std::list <Transform3d*>::const_iterator &i) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00085"></a><span class="lineno"> 85</span> </div>
<div class="line"><a name="l00086"></a><span class="lineno"> 86</span>  <span class="comment">// static methods</span></div>
<div class="line"><a name="l00087"></a><span class="lineno"> 87</span>  <span class="comment">/* The name might be either a HM or Hall name */</span></div>
<div class="line"><a name="l00096"></a><span class="lineno"> 96</span>  <span class="keyword">static</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a6b4468ebde63c1f2371f5812a6174ffa">GetSpaceGroup</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *name);</div>
<div class="line"><a name="l00105"></a><span class="lineno"> 105</span>  <span class="keyword">static</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a6b4468ebde63c1f2371f5812a6174ffa">GetSpaceGroup</a> (std::string <span class="keyword">const</span> &name);</div>
<div class="line"><a name="l00111"></a><span class="lineno"> 111</span>  <span class="keyword">static</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a6b4468ebde63c1f2371f5812a6174ffa">GetSpaceGroup</a> (<span class="keywordtype">unsigned</span> <span class="keywordtype">id</span>);</div>
<div class="line"><a name="l00117"></a><span class="lineno"> 117</span>  <span class="keyword">static</span> std::list <SpaceGroup const *> &<a class="code" href="classgcu_1_1SpaceGroup.html#a119251d280da38b1f32d3841ef07a70f">GetSpaceGroups</a> (<span class="keywordtype">unsigned</span> <span class="keywordtype">id</span>);</div>
<div class="line"><a name="l00123"></a><span class="lineno"> 123</span>  <span class="keyword">static</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1SpaceGroup.html#a9fd26e3609af8f8f31ca4d511f74ee4c">Find</a> (<a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a>* group);</div>
<div class="line"><a name="l00131"></a><span class="lineno"> 131</span>  <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1SpaceGroup.html#a9baa36ce114d430c4ba8e3b17dd0c1e0">RegisterSpaceGroup</a> (<span class="keywordtype">int</span> nb = 0, ...);</div>
<div class="line"><a name="l00132"></a><span class="lineno"> 132</span> </div>
<div class="line"><a name="l00140"></a><span class="lineno"> 140</span>  <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1SpaceGroup.html#ac78694295c029b69055083a687f14f4d">operator ==</a>(<span class="keyword">const</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> &group) <span class="keyword">const</span>;</div>
<div class="line"><a name="l00147"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#a81f0c34999f3a3014d1848bb0e7ed36c"> 147</a></span>  <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1SpaceGroup.html#a81f0c34999f3a3014d1848bb0e7ed36c">operator!=</a>(<span class="keyword">const</span> <a class="code" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> &group)<span class="keyword"> const </span>{<span class="keywordflow">return</span> !((*this) == group);}</div>
<div class="line"><a name="l00151"></a><span class="lineno"> 151</span>  <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1SpaceGroup.html#a92f5b391c6d52de7f980fc5785dd2125">IsValid</a>() <span class="keyword">const</span>;</div>
<div class="line"><a name="l00155"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#ad5e307dc2305d7fdeb8fa16b42bdfd20"> 155</a></span>  <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1SpaceGroup.html#ad5e307dc2305d7fdeb8fa16b42bdfd20">GetTransformsNumber</a> ()<span class="keyword"> const </span>{<span class="keywordflow">return</span> m_Transforms.size ();}</div>
<div class="line"><a name="l00156"></a><span class="lineno"> 156</span> </div>
<div class="line"><a name="l00157"></a><span class="lineno"> 157</span> <span class="keyword">private</span>:</div>
<div class="line"><a name="l00158"></a><span class="lineno"> 158</span>  std::list<Transform3d*> m_Transforms;</div>
<div class="line"><a name="l00159"></a><span class="lineno"> 159</span> </div>
<div class="line"><a name="l00171"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#a374c1a053a7ffb7ddf8617a5c0feda39"> 171</a></span> <a class="code" href="macros_8h.html#a2e6e8322502a538f4583d41206cea297">GCU_PROP</a> (std::string, HMName)</div>
<div class="line"><a name="l00183"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#a2fcf21aff5b7dee834d865fe23b4952b"> 183</a></span> <a class="code" href="macros_8h.html#a2e6e8322502a538f4583d41206cea297">GCU_PROP</a> (std::<span class="keywordtype">string</span>, HallName)</div>
<div class="line"><a name="l00195"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#af7f465ad2cab7aef85107066dd1b8740"> 195</a></span> <a class="code" href="macros_8h.html#a2e6e8322502a538f4583d41206cea297">GCU_PROP</a> (<span class="keywordtype">unsigned</span>, Id)</div>
<div class="line"><a name="l00200"></a><span class="lineno"><a class="code" href="classgcu_1_1SpaceGroup.html#a416a133c19f885d1f4b8521286464f9b"> 200</a></span> <a class="code" href="macros_8h.html#ae59df402113b58e8e28a7898e09a19a2">GCU_RO_PROP</a> (<span class="keywordtype">unsigned</span>, CoordinateAlternative)</div>
<div class="line"><a name="l00201"></a><span class="lineno"> 201</span> };</div>
<div class="line"><a name="l00202"></a><span class="lineno"> 202</span> </div>
<div class="line"><a name="l00203"></a><span class="lineno"> 203</span> }</div>
<div class="line"><a name="l00204"></a><span class="lineno"> 204</span> </div>
<div class="line"><a name="l00205"></a><span class="lineno"> 205</span> <span class="preprocessor">#endif // GCU_SPACE_GROUP_H</span></div>
<div class="line"><a name="l00206"></a><span class="lineno"> 206</span> <span class="preprocessor"></span></div>
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