<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/>
<title>The Gnome Chemistry Utils: gcu::SpaceGroup Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css"/>
<link href="doxygen.css" rel="stylesheet" type="text/css"/>
</head>
<body>
<!-- Generated by Doxygen 1.7.4 -->
<div id="top">
<div id="titlearea">
<table cellspacing="0" cellpadding="0">
<tbody>
<tr style="height: 56px;">
<td style="padding-left: 0.5em;">
<div id="projectname">The Gnome Chemistry Utils <span id="projectnumber">0.13.5</span></div>
</td>
</tr>
</tbody>
</table>
</div>
<div id="navrow1" class="tabs">
<ul class="tablist">
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="namespaces.html"><span>Namespaces</span></a></li>
<li class="current"><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
<li><a href="dirs.html"><span>Directories</span></a></li>
</ul>
</div>
<div id="navrow2" class="tabs2">
<ul class="tablist">
<li><a href="annotated.html"><span>Class List</span></a></li>
<li><a href="classes.html"><span>Class Index</span></a></li>
<li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li>
<li><a href="functions.html"><span>Class Members</span></a></li>
</ul>
</div>
<div id="nav-path" class="navpath">
<ul>
<li class="navelem"><a class="el" href="namespacegcu.html">gcu</a> </li>
<li class="navelem"><a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> </li>
</ul>
</div>
</div>
<div class="header">
<div class="summary">
<a href="#pub-methods">Public Member Functions</a> |
<a href="#pub-static-methods">Static Public Member Functions</a> </div>
<div class="headertitle">
<div class="title">gcu::SpaceGroup Class Reference</div> </div>
</div>
<div class="contents">
<!-- doxytag: class="gcu::SpaceGroup" -->
<p>Handle crystallographic space group symmetry.
<a href="classgcu_1_1SpaceGroup.html#details">More...</a></p>
<p><code>#include <<a class="el" href="spacegroup_8h_source.html">openbabel/math/spacegroup.h</a>></code></p>
<p><a href="classgcu_1_1SpaceGroup-members.html">List of all members.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a2d1182b3f2d9b2b56ad19806fb63d1c6">SpaceGroup</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a29acc2996ed1cf70f7c8ca8b9ad14766">~SpaceGroup</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a9f08e65bf093ed4f5bdb0fdd3300aa2c">AddTransform</a> (const std::string &s)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::list< <a class="el" href="classgcu_1_1Vector.html">Vector</a> > </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a34a2126fddcfeee6e1cefeb2d2c75c2f">Transform</a> (<a class="el" href="classgcu_1_1Vector.html">Vector</a> const &v) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a3fb5c449d79e78d3a5ab54b04dfb7b9b">GetFirstTransform</a> (std::list< <a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> * >::const_iterator &i) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a804541ee01b70ecc903d2465d2feaf64">GetNextTransform</a> (std::list< <a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> * >::const_iterator &i) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a9baa36ce114d430c4ba8e3b17dd0c1e0">RegisterSpaceGroup</a> (int nb=0,...)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#ac78694295c029b69055083a687f14f4d">operator==</a> (const <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> &group) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a81f0c34999f3a3014d1848bb0e7ed36c">operator!=</a> (const <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> &group) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a92f5b391c6d52de7f980fc5785dd2125">IsValid</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#ad5e307dc2305d7fdeb8fa16b42bdfd20">GetTransformsNumber</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a374c1a053a7ffb7ddf8617a5c0feda39">SetHMName</a> (std::string val)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a3d2cb607daa1ae9ab12154df4c52d624">GetHMName</a> (void) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a08b15cba0d7613d903efc4bb3dfd4cba">GetRefHMName</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a2fcf21aff5b7dee834d865fe23b4952b">SetHallName</a> (std::string val)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#aafcb0bb86b27b538c7520b490f0510a2">GetHallName</a> (void) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a278f937186da2755be55aa226c3cd61a">GetRefHallName</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#af7f465ad2cab7aef85107066dd1b8740">SetId</a> (unsigned val)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#ad88109d7eb78129e0055413452e4556e">GetId</a> (void) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a3cdd13669737803c663427d70616ca82">GetRefId</a> (void)</td></tr>
<tr><td colspan="2"><h2><a name="pub-static-methods"></a>
Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a6b4468ebde63c1f2371f5812a6174ffa">GetSpaceGroup</a> (char const *name)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a795343f590243c46f82314d67f20e5d9">GetSpaceGroup</a> (std::string const &name)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a963eca2197c80ded1591553db475f6d2">GetSpaceGroup</a> (unsigned id)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static std::list< <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> <br class="typebreak"/>
const * > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a119251d280da38b1f32d3841ef07a70f">GetSpaceGroups</a> (unsigned id)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const * </td><td class="memItemRight" valign="bottom"><a class="el" href="classgcu_1_1SpaceGroup.html#a9fd26e3609af8f8f31ca4d511f74ee4c">Find</a> (<a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> *group)</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Handle crystallographic space group symmetry. </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 0.12 </dd></dl>
<dl class="see"><dt><b>See also:</b></dt><dd>transform3d </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00041">41</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a2d1182b3f2d9b2b56ad19806fb63d1c6"></a><!-- doxytag: member="gcu::SpaceGroup::SpaceGroup" ref="a2d1182b3f2d9b2b56ad19806fb63d1c6" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::SpaceGroup </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Constructs a new empty, and then invalid, <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a>. </p>
</div>
</div>
<a class="anchor" id="a29acc2996ed1cf70f7c8ca8b9ad14766"></a><!-- doxytag: member="gcu::SpaceGroup::~SpaceGroup" ref="a29acc2996ed1cf70f7c8ca8b9ad14766" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::~SpaceGroup </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>The desrtuctor. Destructs everything. </p>
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a9f08e65bf093ed4f5bdb0fdd3300aa2c"></a><!-- doxytag: member="gcu::SpaceGroup::AddTransform" ref="a9f08e65bf093ed4f5bdb0fdd3300aa2c" args="(const std::string &s)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void gcu::SpaceGroup::AddTransform </td>
<td>(</td>
<td class="paramtype">const std::string & </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">s</td><td>a string representing a transformation.</td></tr>
</table>
</dd>
</dl>
<p>Adds the transformation described by <em>s</em> to the group. <em>s</em> can follow either the CIF convention (identity is "x,y,z") or the CML convention ("1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0") </p>
</div>
</div>
<a class="anchor" id="a9fd26e3609af8f8f31ca4d511f74ee4c"></a><!-- doxytag: member="gcu::SpaceGroup::Find" ref="a9fd26e3609af8f8f31ca4d511f74ee4c" args="(SpaceGroup *group)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const* gcu::SpaceGroup::Find </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> * </td>
<td class="paramname"><em>group</em></td><td>)</td>
<td><code> [static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">group</td><td>a space group.</td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>a space group from the database identical to <em>group</em> if any. </dd></dl>
</div>
</div>
<a class="anchor" id="a3fb5c449d79e78d3a5ab54b04dfb7b9b"></a><!-- doxytag: member="gcu::SpaceGroup::GetFirstTransform" ref="a3fb5c449d79e78d3a5ab54b04dfb7b9b" args="(std::list< Transform3d * >::const_iterator &i) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> const* gcu::SpaceGroup::GetFirstTransform </td>
<td>(</td>
<td class="paramtype">std::list< <a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> * >::const_iterator & </td>
<td class="paramname"><em>i</em></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">i</td><td>an uninitialized iterator.</td></tr>
</table>
</dd>
</dl>
<p>Initializes the iterator and retrieves the fist <a class="el" href="classgcu_1_1Transform3d.html" title="Handle 3D transformations, such as space group definitions.">Transform3d</a> in the group. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>the first <a class="el" href="classgcu_1_1Transform3d.html" title="Handle 3D transformations, such as space group definitions.">Transform3d</a>. </dd></dl>
</div>
</div>
<a class="anchor" id="aafcb0bb86b27b538c7520b490f0510a2"></a><!-- doxytag: member="gcu::SpaceGroup::GetHallName" ref="aafcb0bb86b27b538c7520b490f0510a2" args="(void) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetHallName </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the Hall name for the group. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00182">182</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a3d2cb607daa1ae9ab12154df4c52d624"></a><!-- doxytag: member="gcu::SpaceGroup::GetHMName" ref="a3d2cb607daa1ae9ab12154df4c52d624" args="(void) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetHMName </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the Hermann-Mauguin name for the group. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00170">170</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="ad88109d7eb78129e0055413452e4556e"></a><!-- doxytag: member="gcu::SpaceGroup::GetId" ref="ad88109d7eb78129e0055413452e4556e" args="(void) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetId </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the crystallographic group identifier. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00194">194</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a804541ee01b70ecc903d2465d2feaf64"></a><!-- doxytag: member="gcu::SpaceGroup::GetNextTransform" ref="a804541ee01b70ecc903d2465d2feaf64" args="(std::list< Transform3d * >::const_iterator &i) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> const* gcu::SpaceGroup::GetNextTransform </td>
<td>(</td>
<td class="paramtype">std::list< <a class="el" href="classgcu_1_1Transform3d.html">Transform3d</a> * >::const_iterator & </td>
<td class="paramname"><em>i</em></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">i</td><td>an iterator, initialized by <a class="el" href="classgcu_1_1SpaceGroup.html#a3fb5c449d79e78d3a5ab54b04dfb7b9b">GetFirstTransform()</a></td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>the next <a class="el" href="classgcu_1_1Transform3d.html" title="Handle 3D transformations, such as space group definitions.">Transform3d</a>. </dd></dl>
</div>
</div>
<a class="anchor" id="a278f937186da2755be55aa226c3cd61a"></a><!-- doxytag: member="gcu::SpaceGroup::GetRefHallName" ref="a278f937186da2755be55aa226c3cd61a" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetRefHallName </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the Hall name for the group as a reference. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00182">182</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a08b15cba0d7613d903efc4bb3dfd4cba"></a><!-- doxytag: member="gcu::SpaceGroup::GetRefHMName" ref="a08b15cba0d7613d903efc4bb3dfd4cba" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetRefHMName </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the Hermann-Mauguin name for the group as a reference. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00170">170</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a3cdd13669737803c663427d70616ca82"></a><!-- doxytag: member="gcu::SpaceGroup::GetRefId" ref="a3cdd13669737803c663427d70616ca82" args="(void)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::GetRefId </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the crystallographic group identifier as a reference. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00194">194</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a6b4468ebde63c1f2371f5812a6174ffa"></a><!-- doxytag: member="gcu::SpaceGroup::GetSpaceGroup" ref="a6b4468ebde63c1f2371f5812a6174ffa" args="(char const *name)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const* gcu::SpaceGroup::GetSpaceGroup </td>
<td>(</td>
<td class="paramtype">char const * </td>
<td class="paramname"><em>name</em></td><td>)</td>
<td><code> [static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">name</td><td>a group name.</td></tr>
</table>
</dd>
</dl>
<p>Retrieves the group corresopnding to <em>name</em>, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2". </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>the found <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> if any. </dd></dl>
</div>
</div>
<a class="anchor" id="a795343f590243c46f82314d67f20e5d9"></a><!-- doxytag: member="gcu::SpaceGroup::GetSpaceGroup" ref="a795343f590243c46f82314d67f20e5d9" args="(std::string const &name)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const* gcu::SpaceGroup::GetSpaceGroup </td>
<td>(</td>
<td class="paramtype">std::string const & </td>
<td class="paramname"><em>name</em></td><td>)</td>
<td><code> [static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">name</td><td>a group name.</td></tr>
</table>
</dd>
</dl>
<p>Retrieves the group corresopnding to <em>name</em>, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2". </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>the found <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> if any. </dd></dl>
</div>
</div>
<a class="anchor" id="a963eca2197c80ded1591553db475f6d2"></a><!-- doxytag: member="gcu::SpaceGroup::GetSpaceGroup" ref="a963eca2197c80ded1591553db475f6d2" args="(unsigned id)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">static <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const* gcu::SpaceGroup::GetSpaceGroup </td>
<td>(</td>
<td class="paramtype">unsigned </td>
<td class="paramname"><em>id</em></td><td>)</td>
<td><code> [static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">id</td><td>a space group conventional identifier (between 1 and 230).</td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>a <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a> corresponding to the identifier. </dd></dl>
</div>
</div>
<a class="anchor" id="a119251d280da38b1f32d3841ef07a70f"></a><!-- doxytag: member="gcu::SpaceGroup::GetSpaceGroups" ref="a119251d280da38b1f32d3841ef07a70f" args="(unsigned id)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">static std::list<<a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> const *>& gcu::SpaceGroup::GetSpaceGroups </td>
<td>(</td>
<td class="paramtype">unsigned </td>
<td class="paramname"><em>id</em></td><td>)</td>
<td><code> [static]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">id</td><td>a space group conventional identifier (between 1 and 230).</td></tr>
</table>
</dd>
</dl>
<dl class="return"><dt><b>Returns:</b></dt><dd>a list of all group variants corresponding to the identifier. </dd></dl>
</div>
</div>
<a class="anchor" id="ad5e307dc2305d7fdeb8fa16b42bdfd20"></a><!-- doxytag: member="gcu::SpaceGroup::GetTransformsNumber" ref="ad5e307dc2305d7fdeb8fa16b42bdfd20" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">unsigned gcu::SpaceGroup::GetTransformsNumber </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>the number of transformations in the group definition. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00154">154</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a92f5b391c6d52de7f980fc5785dd2125"></a><!-- doxytag: member="gcu::SpaceGroup::IsValid" ref="a92f5b391c6d52de7f980fc5785dd2125" args="() const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool gcu::SpaceGroup::IsValid </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<dl class="return"><dt><b>Returns:</b></dt><dd>true if the group definition is valid. </dd></dl>
</div>
</div>
<a class="anchor" id="a81f0c34999f3a3014d1848bb0e7ed36c"></a><!-- doxytag: member="gcu::SpaceGroup::operator!=" ref="a81f0c34999f3a3014d1848bb0e7ed36c" args="(const SpaceGroup &group) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int gcu::SpaceGroup::operator!= </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> & </td>
<td class="paramname"><em>group</em></td><td>)</td>
<td> const<code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">group</td><td>a <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a>.</td></tr>
</table>
</dd>
</dl>
<p>Inequality operator. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>true if the groups are different. </dd></dl>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00146">146</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="ac78694295c029b69055083a687f14f4d"></a><!-- doxytag: member="gcu::SpaceGroup::operator==" ref="ac78694295c029b69055083a687f14f4d" args="(const SpaceGroup &group) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">bool gcu::SpaceGroup::operator== </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classgcu_1_1SpaceGroup.html">SpaceGroup</a> & </td>
<td class="paramname"><em>group</em></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">group</td><td>a <a class="el" href="classgcu_1_1SpaceGroup.html" title="Handle crystallographic space group symmetry.">SpaceGroup</a>.</td></tr>
</table>
</dd>
</dl>
<p>Equality operator. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>true if the groups are identical, that is have the same list of transformations. </dd></dl>
</div>
</div>
<a class="anchor" id="a9baa36ce114d430c4ba8e3b17dd0c1e0"></a><!-- doxytag: member="gcu::SpaceGroup::RegisterSpaceGroup" ref="a9baa36ce114d430c4ba8e3b17dd0c1e0" args="(int nb=0,...)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void gcu::SpaceGroup::RegisterSpaceGroup </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>nb</em> = <code>0</code>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"> </td>
<td class="paramname"><em>...</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">nb</td><td>a number of names</td></tr>
</table>
</dd>
</dl>
<p>Use it if the space group is unknown (might happen if no database has been loaded or if the HM name is not usual). <em>nb</em> is the number of optional alternative names known for the space group. It must be followed by these names. </p>
</div>
</div>
<a class="anchor" id="a2fcf21aff5b7dee834d865fe23b4952b"></a><!-- doxytag: member="gcu::SpaceGroup::SetHallName" ref="a2fcf21aff5b7dee834d865fe23b4952b" args="(std::string val)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::SetHallName </td>
<td>(</td>
<td class="paramtype">std::string </td>
<td class="paramname"><em>name</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">name</td><td>the Hall name.</td></tr>
</table>
</dd>
</dl>
<p>Sets the Hall name for the group. </p>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00182">182</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a374c1a053a7ffb7ddf8617a5c0feda39"></a><!-- doxytag: member="gcu::SpaceGroup::SetHMName" ref="a374c1a053a7ffb7ddf8617a5c0feda39" args="(std::string val)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::SetHMName </td>
<td>(</td>
<td class="paramtype">std::string </td>
<td class="paramname"><em>name</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">name</td><td>the Hermann-Maugin name.</td></tr>
</table>
</dd>
</dl>
<p>Sets the Hermann-Mauguin name for the group. </p>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00170">170</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="af7f465ad2cab7aef85107066dd1b8740"></a><!-- doxytag: member="gcu::SpaceGroup::SetId" ref="af7f465ad2cab7aef85107066dd1b8740" args="(unsigned val)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">gcu::SpaceGroup::SetId </td>
<td>(</td>
<td class="paramtype">unsigned </td>
<td class="paramname"><em>id</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">id</td><td>a crystallographic group identifier.</td></tr>
</table>
</dd>
</dl>
<p>Sets the crystallographic group identifier. </p>
<p>Definition at line <a class="el" href="spacegroup_8h_source.html#l00194">194</a> of file <a class="el" href="spacegroup_8h_source.html">spacegroup.h</a>.</p>
</div>
</div>
<a class="anchor" id="a34a2126fddcfeee6e1cefeb2d2c75c2f"></a><!-- doxytag: member="gcu::SpaceGroup::Transform" ref="a34a2126fddcfeee6e1cefeb2d2c75c2f" args="(Vector const &v) const " -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">std::list<<a class="el" href="classgcu_1_1Vector.html">Vector</a>> gcu::SpaceGroup::Transform </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classgcu_1_1Vector.html">Vector</a> const & </td>
<td class="paramname"><em>v</em></td><td>)</td>
<td> const</td>
</tr>
</table>
</div>
<div class="memdoc">
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">v</td><td>a <a class="el" href="classgcu_1_1Vector.html" title="3D vector.">Vector</a>.</td></tr>
</table>
</dd>
</dl>
<p>Evaluates the list of the effect of each transform in the group on <em>v</em> and eliminates duplicates. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>the list of the images of <em>v</em>. </dd></dl>
</div>
</div>
<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="spacegroup_8h_source.html">spacegroup.h</a></li>
</ul>
</div>
<hr class="footer"/><address class="footer"><small>Generated on Fri Nov 11 2011 18:01:07 for The Gnome Chemistry Utils by 
<a href="http://www.doxygen.org/index.html">
<img class="footer" src="doxygen.png" alt="doxygen"/></a> 1.7.4 </small></address>
</body>
</html>
