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<div class="title">spacegroup.h</div> </div>
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<a href="spacegroup_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">spacegroup.h - Handle Crystallographic 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_SPACE_GROUP_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_SPACE_GROUP_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <<a class="code" href="transform3d_8h.shtml" title="Handle 3D transformations in space groups.">openbabel/math/transform3d.h</a>></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <string></span>
<a name="l00025"></a>00025 <span class="preprocessor">#include <list></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_1SpaceGroup.shtml">00035</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a>
<a name="l00036"></a>00036 {
<a name="l00037"></a>00037 <span class="keyword">public</span>:
<a name="l00038"></a>00038 <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a>();
<a name="l00039"></a>00039 ~<a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a>();
<a name="l00040"></a>00040
<a name="l00041"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#aac8bbb3e3c283722a681c012daf6d31d">00041</a> <span class="keywordtype">void</span> SetHMName(<span class="keyword">const</span> <span class="keywordtype">char</span> *name)
<a name="l00042"></a>00042 { m_HM = name; }
<a name="l00043"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#a187cb02cf6cfc7ff146f12940c1ba4a1">00043</a> <span class="keywordtype">void</span> SetHMName(<span class="keyword">const</span> std::string &name)
<a name="l00044"></a>00044 { m_HM = name; }
<a name="l00045"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#ae7455f5d6c96b0ae2e36fc11965c34bc">00045</a> <span class="keywordtype">void</span> SetHallName(<span class="keyword">const</span> <span class="keywordtype">char</span> *name)
<a name="l00046"></a>00046 { m_Hall = name; }
<a name="l00047"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#a50e5af834059842019b2383154556856">00047</a> <span class="keywordtype">void</span> SetHallName(<span class="keyword">const</span> std::string &name)
<a name="l00048"></a>00048 { m_Hall = name; }
<a name="l00049"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#ac5c8d608f8b5fa8c20b79b2f3780d2ba">00049</a> <span class="keywordtype">void</span> SetId(<span class="keywordtype">unsigned</span> n)
<a name="l00050"></a>00050 { m_id = n; }
<a name="l00051"></a>00051 <span class="keywordtype">void</span> AddTransform(<span class="keyword">const</span> std::string &s);
<a name="l00052"></a>00052
<a name="l00053"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#a3e25be88ad9a6307553165a6415bffff">00053</a> <span class="keyword">const</span> std::string & GetHMName()<span class="keyword"> const</span>
<a name="l00054"></a>00054 <span class="keyword"> </span>{ <span class="keywordflow">return</span> m_HM;}
<a name="l00055"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#a877504662caba7eeaa68f09cd09cb26d">00055</a> <span class="keyword">const</span> std::string & GetHallName()<span class="keyword">const</span>
<a name="l00056"></a>00056 <span class="keyword"> </span>{ <span class="keywordflow">return</span> m_Hall;}
<a name="l00057"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#add8ee090e8f38e79e0070c0e9628631e">00057</a> <span class="keywordtype">unsigned</span> GetId()<span class="keyword"> const</span>
<a name="l00058"></a>00058 <span class="keyword"> </span>{ <span class="keywordflow">return</span> m_id; }
<a name="l00059"></a>00059 std::list<vector3> Transform(<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) <span class="keyword">const</span>;
<a name="l00060"></a>00060
<a name="l00061"></a>00061 <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a> <span class="keyword">const</span> * BeginTransform(<a class="code" href="namespaceOpenBabel.shtml#a7ae0ba0c317c360c22eaa4b481e2dc87">transform3dIterator</a> &i) <span class="keyword">const</span>;
<a name="l00062"></a>00062 <a class="code" href="classOpenBabel_1_1transform3d.shtml" title="Handle 3D transformations, such as space group definitions.">transform3d</a> <span class="keyword">const</span> * NextTransform(<a class="code" href="namespaceOpenBabel.shtml#a7ae0ba0c317c360c22eaa4b481e2dc87">transform3dIterator</a> &i) <span class="keyword">const</span>;
<a name="l00063"></a>00063
<a name="l00064"></a>00064 <span class="comment">// static methods</span>
<a name="l00065"></a>00065 <span class="comment">/* The name might be either a HM or Hall name */</span>
<a name="l00066"></a>00066 <span class="keyword">static</span> <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> * GetSpaceGroup (<span class="keywordtype">char</span> <span class="keyword">const</span> *name);
<a name="l00067"></a>00067 <span class="keyword">static</span> <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> * GetSpaceGroup (<span class="keyword">const</span> std::string &name);
<a name="l00068"></a>00068 <span class="keyword">static</span> <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> * GetSpaceGroup (<span class="keywordtype">unsigned</span> <span class="keywordtype">id</span>);
<a name="l00069"></a>00069 <span class="keyword">static</span> <span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> * Find (<a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a>* group);
<a name="l00070"></a>00070 <span class="comment">/* Use it if the space group is unknown (might happen if no database has</span>
<a name="l00071"></a>00071 <span class="comment"> been loaded or if the HM name is not usual. */</span>
<a name="l00072"></a>00072 <span class="comment">// Unfortunately, this seems to confuse the SWIG parser</span>
<a name="l00073"></a>00073 <span class="comment">// Fortunately, it's not needed for the scripting bindings,</span>
<a name="l00074"></a>00074 <span class="comment">// since this is internal code</span>
<a name="l00075"></a>00075 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00076"></a>00076 <span class="preprocessor"></span> <span class="keywordtype">void</span> RegisterSpaceGroup (<span class="keywordtype">int</span> nb = 0, ...);
<a name="l00077"></a>00077 <span class="preprocessor">#endif</span>
<a name="l00078"></a>00078 <span class="preprocessor"></span>
<a name="l00079"></a>00079 <span class="keywordtype">bool</span> <a class="code" href="namespaceOpenBabel.shtml#ac001b331f648fbbd8590576f59d4d2ab">operator ==</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> &) <span class="keyword">const</span>;
<a name="l00080"></a><a class="code" href="classOpenBabel_1_1SpaceGroup.shtml#ac8fd6a9c5f8df50ac3a9665b8b075f1e">00080</a> <span class="keywordtype">int</span> operator!=(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1SpaceGroup.shtml" title="Handle crystallographic space group symmetry.">SpaceGroup</a> &other)<span class="keyword"> const</span>
<a name="l00081"></a>00081 <span class="keyword"> </span>{
<a name="l00082"></a>00082 <span class="keywordflow">return</span> !((*this) == other);
<a name="l00083"></a>00083 }
<a name="l00084"></a>00084 <span class="keywordtype">bool</span> IsValid() <span class="keyword">const</span>;
<a name="l00085"></a>00085
<a name="l00086"></a>00086 <span class="keyword">private</span>:
<a name="l00090"></a>00090 std::string m_HM;
<a name="l00091"></a>00091 std::string m_Hall;
<a name="l00092"></a>00092 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> m_id;
<a name="l00093"></a>00093 std::list<transform3d*> m_transforms;
<a name="l00094"></a>00094 };
<a name="l00095"></a>00095
<a name="l00096"></a>00096 }
<a name="l00097"></a>00097
<a name="l00098"></a>00098 <span class="preprocessor">#endif // OB_SPACE_GROUP_H</span>
<a name="l00099"></a>00099 <span class="preprocessor"></span>
</pre></div></div>
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