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56  <div class="section" id="module-GSASIIdata">
57<span id="gsas-ii-utility-modules"></span><h1><em>GSAS-II Utility Modules</em><a class="headerlink" href="#module-GSASIIdata" title="Permalink to this headline">¶</a></h1>
58<div class="section" id="gsasiidata-data-for-computations">
59<h2><em>GSASIIdata: Data for computations</em><a class="headerlink" href="#gsasiidata-data-for-computations" title="Permalink to this headline">¶</a></h2>
60<p>At present this module defines one dict, <tt class="docutils literal"><span class="pre">ramachandranDist</span></tt>,
61which contains arrays for All and specific amino acids</p>
62</div>
63<span class="target" id="module-GSASIIpath"></span><div class="section" id="gsasiipath-locations-updates">
64<h2><em>GSASIIpath: locations &amp; updates</em><a class="headerlink" href="#gsasiipath-locations-updates" title="Permalink to this headline">¶</a></h2>
65<p>Routines for dealing with file locations, etc.</p>
66<p>Determines the location of the compiled (.pyd or .so) libraries.</p>
67<p>Interfaces with subversion (svn):
68Determine the subversion release number by determining the highest version number
69where <a class="reference internal" href="#GSASIIpath.SetVersionNumber" title="GSASIIpath.SetVersionNumber"><tt class="xref py py-func docutils literal"><span class="pre">SetVersionNumber()</span></tt></a> is called (best done in every GSASII file).
70Other routines will update GSASII from the subversion server if svn can be
71found.</p>
72<p>Accesses configuration options, as defined in config.py</p>
73<dl class="function">
74<dt id="GSASIIpath.DoNothing">
75<tt class="descclassname">GSASIIpath.</tt><tt class="descname">DoNothing</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#DoNothing"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.DoNothing" title="Permalink to this definition">¶</a></dt>
76<dd><p>A routine that does nothing. This is called in place of IPyBreak and pdbBreak
77except when the debug option is set True in config.py</p>
78</dd></dl>
79
80<dl class="function">
81<dt id="GSASIIpath.GetConfigValue">
82<tt class="descclassname">GSASIIpath.</tt><tt class="descname">GetConfigValue</tt><big>(</big><em>key</em>, <em>default=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#GetConfigValue"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.GetConfigValue" title="Permalink to this definition">¶</a></dt>
83<dd><p>Return the configuration file value for key or a default value if not present</p>
84<table class="docutils field-list" frame="void" rules="none">
85<col class="field-name" />
86<col class="field-body" />
87<tbody valign="top">
88<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
89<li><strong>key</strong> (<em>str</em>) &#8211; a value to be found in the configuration (config.py) file</li>
90<li><strong>default</strong> &#8211; a value to be supplied is none is in the config file or
91the config file is not found. Defaults to None</li>
92</ul>
93</td>
94</tr>
95<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">the value found or the default.</p>
96</td>
97</tr>
98</tbody>
99</table>
100</dd></dl>
101
102<dl class="function">
103<dt id="GSASIIpath.GetVersionNumber">
104<tt class="descclassname">GSASIIpath.</tt><tt class="descname">GetVersionNumber</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#GetVersionNumber"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.GetVersionNumber" title="Permalink to this definition">¶</a></dt>
105<dd><p>Return the maximum version number seen in <a class="reference internal" href="#GSASIIpath.SetVersionNumber" title="GSASIIpath.SetVersionNumber"><tt class="xref py py-func docutils literal"><span class="pre">SetVersionNumber()</span></tt></a></p>
106</dd></dl>
107
108<dl class="function">
109<dt id="GSASIIpath.IPyBreak">
110<tt class="descclassname">GSASIIpath.</tt><tt class="descname">IPyBreak</tt><big>(</big><big>)</big><a class="headerlink" href="#GSASIIpath.IPyBreak" title="Permalink to this definition">¶</a></dt>
111<dd><p>A routine that does nothing. This is called in place of IPyBreak and pdbBreak
112except when the debug option is set True in config.py</p>
113</dd></dl>
114
115<dl class="function">
116<dt id="GSASIIpath.IPyBreak_base">
117<tt class="descclassname">GSASIIpath.</tt><tt class="descname">IPyBreak_base</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#IPyBreak_base"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.IPyBreak_base" title="Permalink to this definition">¶</a></dt>
118<dd><p>A routine that invokes an IPython session at the calling location
119This routine is only used when debug=True is set in config.py</p>
120</dd></dl>
121
122<dl class="function">
123<dt id="GSASIIpath.InvokeDebugOpts">
124<tt class="descclassname">GSASIIpath.</tt><tt class="descname">InvokeDebugOpts</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#InvokeDebugOpts"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.InvokeDebugOpts" title="Permalink to this definition">¶</a></dt>
125<dd><p>Called in GSASII.py to set up debug options</p>
126</dd></dl>
127
128<dl class="function">
129<dt id="GSASIIpath.LoadConfigFile">
130<tt class="descclassname">GSASIIpath.</tt><tt class="descname">LoadConfigFile</tt><big>(</big><em>filename</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#LoadConfigFile"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.LoadConfigFile" title="Permalink to this definition">¶</a></dt>
131<dd><p>Read a GSAS-II configuration file.
132Comments (starting with &#8220;%&#8221;) are removed, as are empty lines</p>
133<table class="docutils field-list" frame="void" rules="none">
134<col class="field-name" />
135<col class="field-body" />
136<tbody valign="top">
137<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>filename</strong> (<em>str</em>) &#8211; base file name (such as &#8216;file.dat&#8217;). Files with this name
138are located from the path and the contents of each are concatenated.</td>
139</tr>
140<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">a list containing each non-empty (after removal of comments) line
141found in every matching config file.</td>
142</tr>
143</tbody>
144</table>
145</dd></dl>
146
147<dl class="function">
148<dt id="GSASIIpath.SetConfigValue">
149<tt class="descclassname">GSASIIpath.</tt><tt class="descname">SetConfigValue</tt><big>(</big><em>parmdict</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#SetConfigValue"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.SetConfigValue" title="Permalink to this definition">¶</a></dt>
150<dd><p>Set configuration variables from a dictionary where elements are lists
151First item in list is the default value and second is the value to use.</p>
152</dd></dl>
153
154<dl class="function">
155<dt id="GSASIIpath.SetVersionNumber">
156<tt class="descclassname">GSASIIpath.</tt><tt class="descname">SetVersionNumber</tt><big>(</big><em>RevString</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#SetVersionNumber"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.SetVersionNumber" title="Permalink to this definition">¶</a></dt>
157<dd><p>Set the subversion version number</p>
158<table class="docutils field-list" frame="void" rules="none">
159<col class="field-name" />
160<col class="field-body" />
161<tbody valign="top">
162<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>RevString</strong> (<em>str</em>) &#8211; something like &#8220;$Revision: 1971 $&#8221;
163that is set by subversion when the file is retrieved from subversion.</td>
164</tr>
165</tbody>
166</table>
167<p>Place <tt class="docutils literal"><span class="pre">GSASIIpath.SetVersionNumber(&quot;$Revision:</span> <span class="pre">1971</span> <span class="pre">$&quot;)</span></tt> in every python
168file.</p>
169</dd></dl>
170
171<dl class="function">
172<dt id="GSASIIpath.exceptHook">
173<tt class="descclassname">GSASIIpath.</tt><tt class="descname">exceptHook</tt><big>(</big><em>*args</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#exceptHook"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.exceptHook" title="Permalink to this definition">¶</a></dt>
174<dd><p>A routine to be called when an exception occurs. It prints the traceback
175with fancy formatting and then calls an IPython shell with the environment
176of the exception location.</p>
177<p>This routine is only used when debug=True is set in config.py</p>
178</dd></dl>
179
180<dl class="function">
181<dt id="GSASIIpath.pdbBreak">
182<tt class="descclassname">GSASIIpath.</tt><tt class="descname">pdbBreak</tt><big>(</big><big>)</big><a class="headerlink" href="#GSASIIpath.pdbBreak" title="Permalink to this definition">¶</a></dt>
183<dd><p>A routine that does nothing. This is called in place of IPyBreak and pdbBreak
184except when the debug option is set True in config.py</p>
185</dd></dl>
186
187<dl class="function">
188<dt id="GSASIIpath.svnFindLocalChanges">
189<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnFindLocalChanges</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnFindLocalChanges"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnFindLocalChanges" title="Permalink to this definition">¶</a></dt>
190<dd><dl class="docutils">
191<dt>Returns a list of files that were changed locally. If no files are changed,</dt>
192<dd>the list has length 0</dd>
193</dl>
194<table class="docutils field-list" frame="void" rules="none">
195<col class="field-name" />
196<col class="field-body" />
197<tbody valign="top">
198<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>fpath</strong> &#8211; path to repository dictionary, defaults to directory where
199the current file is located</td>
200</tr>
201<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">None if there is a subversion error (likely because the path is
202not a repository or svn is not found)</td>
203</tr>
204</tbody>
205</table>
206</dd></dl>
207
208<dl class="function">
209<dt id="GSASIIpath.svnGetLog">
210<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnGetLog</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</em>, <em>version=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnGetLog"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnGetLog" title="Permalink to this definition">¶</a></dt>
211<dd><p>Get the revision log information for a specific version of the specified package</p>
212<table class="docutils field-list" frame="void" rules="none">
213<col class="field-name" />
214<col class="field-body" />
215<tbody valign="top">
216<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
217<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
218the current file is located.</li>
219<li><strong>version</strong> (<em>int</em>) &#8211; the version number to be looked up or None (default)
220for the latest version.</li>
221</ul>
222</td>
223</tr>
224<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">a dictionary with keys (one hopes) &#8216;author&#8217;, &#8216;date&#8217;, &#8216;msg&#8217;, and &#8216;revision&#8217;</p>
225</td>
226</tr>
227</tbody>
228</table>
229</dd></dl>
230
231<dl class="function">
232<dt id="GSASIIpath.svnGetRev">
233<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnGetRev</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</em>, <em>local=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnGetRev"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnGetRev" title="Permalink to this definition">¶</a></dt>
234<dd><p>Obtain the version number for the either the last update of the local version
235or contacts the subversion server to get the latest update version (# of Head).</p>
236<table class="docutils field-list" frame="void" rules="none">
237<col class="field-name" />
238<col class="field-body" />
239<tbody valign="top">
240<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
241<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
242the current file is located</li>
243<li><strong>local</strong> (<em>bool</em>) &#8211; determines the type of version number, where
244True (default): returns the latest installed update
245False: returns the version number of Head on the server</li>
246</ul>
247</td>
248</tr>
249<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">the version number as an str or
250None if there is a subversion error (likely because the path is
251not a repository or svn is not found)</p>
252</td>
253</tr>
254</tbody>
255</table>
256</dd></dl>
257
258<dl class="function">
259<dt id="GSASIIpath.svnInstallDir">
260<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnInstallDir</tt><big>(</big><em>URL</em>, <em>loadpath</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnInstallDir"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnInstallDir" title="Permalink to this definition">¶</a></dt>
261<dd><p>Load a subversion tree into a specified directory</p>
262<table class="docutils field-list" frame="void" rules="none">
263<col class="field-name" />
264<col class="field-body" />
265<tbody valign="top">
266<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
267<li><strong>rpath</strong> (<em>str</em>) &#8211; path to locate files, relative to the GSAS-II
268installation path (defaults to path2GSAS2)</li>
269<li><strong>URL</strong> (<em>str</em>) &#8211; the repository URL</li>
270</ul>
271</td>
272</tr>
273</tbody>
274</table>
275</dd></dl>
276
277<dl class="function">
278<dt id="GSASIIpath.svnSwitchDir">
279<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnSwitchDir</tt><big>(</big><em>rpath</em>, <em>filename</em>, <em>baseURL</em>, <em>loadpath=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnSwitchDir"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnSwitchDir" title="Permalink to this definition">¶</a></dt>
280<dd><p>This performs a switch command to move files between subversion trees.</p>
281<p>This is currently used for moving tutorial web pages and demo files
282into the GSAS-II source tree. Note that if the files were previously downloaded
283the switch command will update the files to the newest version.</p>
284<table class="docutils field-list" frame="void" rules="none">
285<col class="field-name" />
286<col class="field-body" />
287<tbody valign="top">
288<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
289<li><strong>rpath</strong> (<em>str</em>) &#8211; path to locate files, relative to the GSAS-II
290installation path (defaults to path2GSAS2)</li>
291<li><strong>URL</strong> (<em>str</em>) &#8211; the repository URL</li>
292<li><strong>loadpath</strong> (<em>str</em>) &#8211; the prefix for the path, if specified. Defaults to path2GSAS2</li>
293</ul>
294</td>
295</tr>
296</tbody>
297</table>
298</dd></dl>
299
300<dl class="function">
301<dt id="GSASIIpath.svnUpdateDir">
302<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnUpdateDir</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</em>, <em>version=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnUpdateDir"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnUpdateDir" title="Permalink to this definition">¶</a></dt>
303<dd><p>This performs an update of the files in a local directory from a server.</p>
304<table class="docutils field-list" frame="void" rules="none">
305<col class="field-name" />
306<col class="field-body" />
307<tbody valign="top">
308<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
309<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
310the current file is located</li>
311<li><strong>version</strong> &#8211; the number of the version to be loaded. Used only
312cast as a string, but should be an integer or something that corresponds to a
313string representation of an integer value when cast. A value of None (default)
314causes the latest version on the server to be used.</li>
315</ul>
316</td>
317</tr>
318</tbody>
319</table>
320</dd></dl>
321
322<dl class="function">
323<dt id="GSASIIpath.svnUpdateProcess">
324<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnUpdateProcess</tt><big>(</big><em>version=None</em>, <em>projectfile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnUpdateProcess"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnUpdateProcess" title="Permalink to this definition">¶</a></dt>
325<dd><p>perform an update of GSAS-II in a separate python process</p>
326</dd></dl>
327
328<dl class="function">
329<dt id="GSASIIpath.svnUpgrade">
330<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnUpgrade</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</em><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnUpgrade"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnUpgrade" title="Permalink to this definition">¶</a></dt>
331<dd><p>This reformats subversion files, which may be needed if an upgrade of subversion is
332done.</p>
333<table class="docutils field-list" frame="void" rules="none">
334<col class="field-name" />
335<col class="field-body" />
336<tbody valign="top">
337<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
338the current file is located</td>
339</tr>
340</tbody>
341</table>
342</dd></dl>
343
344<dl class="function">
345<dt id="GSASIIpath.svnVersion">
346<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnVersion</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnVersion"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnVersion" title="Permalink to this definition">¶</a></dt>
347<dd><p>Get the version number of the current subversion executable</p>
348<table class="docutils field-list" frame="void" rules="none">
349<col class="field-name" />
350<col class="field-body" />
351<tbody valign="top">
352<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">a string with a version number such as &#8220;1.6.6&#8221; or None if
353subversion is not found.</td>
354</tr>
355</tbody>
356</table>
357</dd></dl>
358
359<dl class="function">
360<dt id="GSASIIpath.svnVersionNumber">
361<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnVersionNumber</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#svnVersionNumber"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.svnVersionNumber" title="Permalink to this definition">¶</a></dt>
362<dd><p>Get the version number of the current subversion executable</p>
363<table class="docutils field-list" frame="void" rules="none">
364<col class="field-name" />
365<col class="field-body" />
366<tbody valign="top">
367<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">a fractional version number such as 1.6 or None if
368subversion is not found.</td>
369</tr>
370</tbody>
371</table>
372</dd></dl>
373
374<dl class="function">
375<dt id="GSASIIpath.whichsvn">
376<tt class="descclassname">GSASIIpath.</tt><tt class="descname">whichsvn</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIpath.html#whichsvn"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIpath.whichsvn" title="Permalink to this definition">¶</a></dt>
377<dd><p>Returns a path to the subversion exe file, if any is found.
378Searches the current path as well as subdirectory &#8220;svn&#8221; and
379&#8220;svn/bin&#8221; in the location of the GSASII source files.</p>
380<table class="docutils field-list" frame="void" rules="none">
381<col class="field-name" />
382<col class="field-body" />
383<tbody valign="top">
384<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">None if svn is not found or an absolute path to the subversion
385executable file.</td>
386</tr>
387</tbody>
388</table>
389</dd></dl>
390
391</div>
392<span class="target" id="module-GSASIIlog"></span><div class="section" id="gsasiilog-logging-of-actions">
393<h2><em>GSASIIlog: Logging of &#8220;Actions&#8221;</em><a class="headerlink" href="#gsasiilog-logging-of-actions" title="Permalink to this headline">¶</a></h2>
394<p>Module to provide logging services, e.g. track and replay &#8220;actions&#8221;
395such as menu item, tree item, button press, value change and so on.</p>
396<dl class="data">
397<dt id="GSASIIlog.ButtonBindingLookup">
398<tt class="descclassname">GSASIIlog.</tt><tt class="descname">ButtonBindingLookup</tt><em class="property"> = {}</em><a class="headerlink" href="#GSASIIlog.ButtonBindingLookup" title="Permalink to this definition">¶</a></dt>
399<dd><p>Lookup table for button objects</p>
400</dd></dl>
401
402<dl class="class">
403<dt id="GSASIIlog.ButtonLogEntry">
404<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">ButtonLogEntry</tt><big>(</big><em>locationcode</em>, <em>label</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#ButtonLogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.ButtonLogEntry" title="Permalink to this definition">¶</a></dt>
405<dd><p>Object to track button press</p>
406</dd></dl>
407
408<dl class="data">
409<dt id="GSASIIlog.G2logList">
410<tt class="descclassname">GSASIIlog.</tt><tt class="descname">G2logList</tt><em class="property"> = [None]</em><a class="headerlink" href="#GSASIIlog.G2logList" title="Permalink to this definition">¶</a></dt>
411<dd><p>Contains a list of logged actions; first item is ignored</p>
412</dd></dl>
413
414<dl class="function">
415<dt id="GSASIIlog.InvokeMenuCommand">
416<tt class="descclassname">GSASIIlog.</tt><tt class="descname">InvokeMenuCommand</tt><big>(</big><em>id</em>, <em>G2frame</em>, <em>event</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#InvokeMenuCommand"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.InvokeMenuCommand" title="Permalink to this definition">¶</a></dt>
417<dd><p>Called when a menu item is used to log the action as well as call the
418routine &#8220;bind&#8221;ed to that menu item</p>
419</dd></dl>
420
421<dl class="class">
422<dt id="GSASIIlog.LogEntry">
423<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">LogEntry</tt><a class="reference internal" href="_modules/GSASIIlog.html#LogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.LogEntry" title="Permalink to this definition">¶</a></dt>
424<dd><p>Base class to define logging objects. These store information on events
425in a manner that can be pickled and saved &#8211; direct references to wx objects
426is not allowed.</p>
427<p>Each object must define:</p>
428<blockquote>
429<div><ul class="simple">
430<li>__init__: stores the information needed to log &amp; later recreate the action</li>
431<li>__str__ : shows a nice ASCII string for each action</li>
432<li>Replay:   recreates the action when the log is played</li>
433</ul>
434</div></blockquote>
435<p>optional:</p>
436<blockquote>
437<div><ul class="simple">
438<li>Repaint:  redisplays the current window</li>
439</ul>
440</div></blockquote>
441</dd></dl>
442
443<dl class="data">
444<dt id="GSASIIlog.LogInfo">
445<tt class="descclassname">GSASIIlog.</tt><tt class="descname">LogInfo</tt><em class="property"> = {'Tree': None, 'Logging': False, 'LastPaintAction': None}</em><a class="headerlink" href="#GSASIIlog.LogInfo" title="Permalink to this definition">¶</a></dt>
446<dd><p>Contains values that are needed in the module for past actions &amp; object location</p>
447</dd></dl>
448
449<dl class="function">
450<dt id="GSASIIlog.LogOff">
451<tt class="descclassname">GSASIIlog.</tt><tt class="descname">LogOff</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#LogOff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.LogOff" title="Permalink to this definition">¶</a></dt>
452<dd><p>Turn Off logging of actions</p>
453</dd></dl>
454
455<dl class="function">
456<dt id="GSASIIlog.LogOn">
457<tt class="descclassname">GSASIIlog.</tt><tt class="descname">LogOn</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#LogOn"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.LogOn" title="Permalink to this definition">¶</a></dt>
458<dd><p>Turn On logging of actions</p>
459</dd></dl>
460
461<dl class="function">
462<dt id="GSASIIlog.LogVarChange">
463<tt class="descclassname">GSASIIlog.</tt><tt class="descname">LogVarChange</tt><big>(</big><em>result</em>, <em>key</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#LogVarChange"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.LogVarChange" title="Permalink to this definition">¶</a></dt>
464<dd><p>Called when a variable is changed to log that action</p>
465</dd></dl>
466
467<dl class="function">
468<dt id="GSASIIlog.MakeButtonLog">
469<tt class="descclassname">GSASIIlog.</tt><tt class="descname">MakeButtonLog</tt><big>(</big><em>locationcode</em>, <em>label</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#MakeButtonLog"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.MakeButtonLog" title="Permalink to this definition">¶</a></dt>
470<dd><p>Create a ButtonLogEntry action log</p>
471</dd></dl>
472
473<dl class="function">
474<dt id="GSASIIlog.MakeTabLog">
475<tt class="descclassname">GSASIIlog.</tt><tt class="descname">MakeTabLog</tt><big>(</big><em>title</em>, <em>tabname</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#MakeTabLog"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.MakeTabLog" title="Permalink to this definition">¶</a></dt>
476<dd><p>Create a TabLogEntry action log</p>
477</dd></dl>
478
479<dl class="function">
480<dt id="GSASIIlog.MakeTreeLog">
481<tt class="descclassname">GSASIIlog.</tt><tt class="descname">MakeTreeLog</tt><big>(</big><em>textlist</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#MakeTreeLog"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.MakeTreeLog" title="Permalink to this definition">¶</a></dt>
482<dd><p>Create a TreeLogEntry action log</p>
483</dd></dl>
484
485<dl class="data">
486<dt id="GSASIIlog.MenuBindingLookup">
487<tt class="descclassname">GSASIIlog.</tt><tt class="descname">MenuBindingLookup</tt><em class="property"> = {}</em><a class="headerlink" href="#GSASIIlog.MenuBindingLookup" title="Permalink to this definition">¶</a></dt>
488<dd><p>Lookup table for Menu buttons</p>
489</dd></dl>
490
491<dl class="class">
492<dt id="GSASIIlog.MenuLogEntry">
493<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">MenuLogEntry</tt><big>(</big><em>menulabellist</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#MenuLogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.MenuLogEntry" title="Permalink to this definition">¶</a></dt>
494<dd><p>object that tracks when a menu command is executed</p>
495<dl class="method">
496<dt id="GSASIIlog.MenuLogEntry.Replay">
497<tt class="descname">Replay</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#MenuLogEntry.Replay"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.MenuLogEntry.Replay" title="Permalink to this definition">¶</a></dt>
498<dd><p>Perform a Menu item action when read from the log</p>
499</dd></dl>
500
501</dd></dl>
502
503<dl class="function">
504<dt id="GSASIIlog.OnReplayPress">
505<tt class="descclassname">GSASIIlog.</tt><tt class="descname">OnReplayPress</tt><big>(</big><em>event</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#OnReplayPress"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.OnReplayPress" title="Permalink to this definition">¶</a></dt>
506<dd><p>execute one or more commands when the replay button is pressed</p>
507</dd></dl>
508
509<dl class="function">
510<dt id="GSASIIlog.ReplayLog">
511<tt class="descclassname">GSASIIlog.</tt><tt class="descname">ReplayLog</tt><big>(</big><em>event</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#ReplayLog"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.ReplayLog" title="Permalink to this definition">¶</a></dt>
512<dd><p>replay the logged actions</p>
513</dd></dl>
514
515<dl class="function">
516<dt id="GSASIIlog.SaveMenuCommand">
517<tt class="descclassname">GSASIIlog.</tt><tt class="descname">SaveMenuCommand</tt><big>(</big><em>id</em>, <em>G2frame</em>, <em>handler</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#SaveMenuCommand"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.SaveMenuCommand" title="Permalink to this definition">¶</a></dt>
518<dd><p>Creates a table of menu items and their pseudo-bindings</p>
519</dd></dl>
520
521<dl class="function">
522<dt id="GSASIIlog.ShowLogStatus">
523<tt class="descclassname">GSASIIlog.</tt><tt class="descname">ShowLogStatus</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#ShowLogStatus"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.ShowLogStatus" title="Permalink to this definition">¶</a></dt>
524<dd><p>Return the logging status</p>
525</dd></dl>
526
527<dl class="class">
528<dt id="GSASIIlog.TabLogEntry">
529<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">TabLogEntry</tt><big>(</big><em>title</em>, <em>tabname</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TabLogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TabLogEntry" title="Permalink to this definition">¶</a></dt>
530<dd><p>Object to track when tabs are pressed in the DataFrame window</p>
531<dl class="method">
532<dt id="GSASIIlog.TabLogEntry.Repaint">
533<tt class="descname">Repaint</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TabLogEntry.Repaint"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TabLogEntry.Repaint" title="Permalink to this definition">¶</a></dt>
534<dd><p>Used to redraw a window created in response to a Tab press</p>
535</dd></dl>
536
537<dl class="method">
538<dt id="GSASIIlog.TabLogEntry.Replay">
539<tt class="descname">Replay</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TabLogEntry.Replay"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TabLogEntry.Replay" title="Permalink to this definition">¶</a></dt>
540<dd><p>Perform a Tab press action when read from the log</p>
541</dd></dl>
542
543</dd></dl>
544
545<dl class="class">
546<dt id="GSASIIlog.TreeLogEntry">
547<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">TreeLogEntry</tt><big>(</big><em>itemlist</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TreeLogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TreeLogEntry" title="Permalink to this definition">¶</a></dt>
548<dd><p>Object to track when tree items are pressed in the main window</p>
549<dl class="method">
550<dt id="GSASIIlog.TreeLogEntry.Repaint">
551<tt class="descname">Repaint</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TreeLogEntry.Repaint"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TreeLogEntry.Repaint" title="Permalink to this definition">¶</a></dt>
552<dd><p>Used to redraw a window created in response to a click on a data tree item</p>
553</dd></dl>
554
555<dl class="method">
556<dt id="GSASIIlog.TreeLogEntry.Replay">
557<tt class="descname">Replay</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#TreeLogEntry.Replay"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.TreeLogEntry.Replay" title="Permalink to this definition">¶</a></dt>
558<dd><p>Perform a Tree press action when read from the log</p>
559</dd></dl>
560
561</dd></dl>
562
563<dl class="class">
564<dt id="GSASIIlog.VarLogEntry">
565<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">VarLogEntry</tt><big>(</big><em>treeRefs</em>, <em>indexRefs</em>, <em>value</em><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#VarLogEntry"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.VarLogEntry" title="Permalink to this definition">¶</a></dt>
566<dd><p>object that tracks changes to a variable</p>
567<dl class="method">
568<dt id="GSASIIlog.VarLogEntry.Replay">
569<tt class="descname">Replay</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#VarLogEntry.Replay"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.VarLogEntry.Replay" title="Permalink to this definition">¶</a></dt>
570<dd><p>Perform a Variable Change action, when read from the log</p>
571</dd></dl>
572
573</dd></dl>
574
575<dl class="class">
576<dt id="GSASIIlog.dictLogged">
577<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">dictLogged</tt><big>(</big><em>obj</em>, <em>treeRefs</em>, <em>indexRefs=</em><span class="optional">[</span><span class="optional">]</span><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#dictLogged"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.dictLogged" title="Permalink to this definition">¶</a></dt>
578<dd><p>A version of a dict object that tracks the source of the
579object back to the location on the G2 tree.
580If a list (tuple) or dict are pulled from inside this object
581the source information is appended to the provinance tracking
582lists.</p>
583<p>tuples are converted to lists.</p>
584</dd></dl>
585
586<dl class="class">
587<dt id="GSASIIlog.listLogged">
588<em class="property">class </em><tt class="descclassname">GSASIIlog.</tt><tt class="descname">listLogged</tt><big>(</big><em>obj</em>, <em>treeRefs</em>, <em>indexRefs=</em><span class="optional">[</span><span class="optional">]</span><big>)</big><a class="reference internal" href="_modules/GSASIIlog.html#listLogged"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlog.listLogged" title="Permalink to this definition">¶</a></dt>
589<dd><p>A version of a list object that tracks the source of the
590object back to the location on the G2 tree.
591If a list (tuple) or dict are pulled from inside this object
592the source information is appended to the provinance tracking
593lists.</p>
594<p>tuples are converted to lists.</p>
595</dd></dl>
596
597</div>
598<span class="target" id="module-config_example"></span><div class="section" id="config-example-py-configuration-options">
599<h2><em>config_example.py: Configuration options</em><a class="headerlink" href="#config-example-py-configuration-options" title="Permalink to this headline">¶</a></h2>
600<p>This file contains optional configuration options for GSAS-II. The variables
601in this file can be copied to file config.py, which is imported if present.
602Access these variables using <a class="reference internal" href="#GSASIIpath.GetConfigValue" title="GSASIIpath.GetConfigValue"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIpath.GetConfigValue()</span></tt></a>, which returns
603None if the variable is not set. Note that a config.py file need not
604be present, but if in use it will typically be found with the GSAS-II source
605directory (GSASIIpath.Path2GSAS2) or a directory for local GSAS-II
606modifications (~/.G2local/ or /Documents and Settings/&lt;User&gt;/.G2local/).</p>
607<p>When defining new config variables for GSAS-II, define them here with a
608default value: use None or a string for strings, or use integers or real
609values. Include a doc string after each variable is defined to explain
610what it does. Use names ending in _location or _directory for items
611that will contain directory names.</p>
612<p>For example:</p>
613<div class="highlight-python"><div class="highlight"><pre>test_int = 0
614test_float = 0.0
615test_string = None (or)
616test_string = &#39;value&#39;
617</pre></div>
618</div>
619<dl class="data">
620<dt id="config_example.Enable_logging">
621<tt class="descclassname">config_example.</tt><tt class="descname">Enable_logging</tt><em class="property"> = False</em><a class="headerlink" href="#config_example.Enable_logging" title="Permalink to this definition">¶</a></dt>
622<dd><p>Set to True to enable use of command logging (under development.)</p>
623</dd></dl>
624
625<dl class="data">
626<dt id="config_example.Help_mode">
627<tt class="descclassname">config_example.</tt><tt class="descname">Help_mode</tt><em class="property"> = 'browser'</em><a class="headerlink" href="#config_example.Help_mode" title="Permalink to this definition">¶</a></dt>
628<dd><p>Set to &#8220;internal&#8221; to use a Python-based web viewer to display
629help documentation and tutorials. If set to the default (&#8220;browser&#8221;)
630the default web browser is used.</p>
631</dd></dl>
632
633<dl class="data">
634<dt id="config_example.Import_directory">
635<tt class="descclassname">config_example.</tt><tt class="descname">Import_directory</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.Import_directory" title="Permalink to this definition">¶</a></dt>
636<dd><p>Specifies a default location for finding exercise files used for
637Tutorials.</p>
638</dd></dl>
639
640<dl class="data">
641<dt id="config_example.Starting_directory">
642<tt class="descclassname">config_example.</tt><tt class="descname">Starting_directory</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.Starting_directory" title="Permalink to this definition">¶</a></dt>
643<dd><p>Specifies a default location for starting GSAS-II</p>
644</dd></dl>
645
646<dl class="data">
647<dt id="config_example.Transpose">
648<tt class="descclassname">config_example.</tt><tt class="descname">Transpose</tt><em class="property"> = False</em><a class="headerlink" href="#config_example.Transpose" title="Permalink to this definition">¶</a></dt>
649<dd><p>Set to True to cause images to be Transposed when read (for code development)</p>
650</dd></dl>
651
652<dl class="data">
653<dt id="config_example.Tutorial_location">
654<tt class="descclassname">config_example.</tt><tt class="descname">Tutorial_location</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.Tutorial_location" title="Permalink to this definition">¶</a></dt>
655<dd><p>Change this to place tutorials by in a different spot. If None, this defaults to
656&lt;user&gt;/My Documents/G2tutorials (on windows) or &lt;user&gt;/G2tutorials. If you want to
657use a different location, this can be set here. To install into the location where
658GSAS-II is installed, use this:</p>
659<div class="highlight-python"><div class="highlight"><pre><span class="n">Tutorial_location</span> <span class="o">=</span> <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">path2GSAS2</span>
660</pre></div>
661</div>
662<p>As another example, to use ~/.G2tutorials do this:</p>
663<div class="highlight-python"><div class="highlight"><pre><span class="n">Tutorial_location</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">expanduser</span><span class="p">(</span><span class="s">&#39;~/.G2tutorials&#39;</span><span class="p">)</span>
664</pre></div>
665</div>
666<p>Note that os.path and GSASIIpath are imported inside config.py; other imports will
667require manual editing of the file.</p>
668</dd></dl>
669
670<dl class="data">
671<dt id="config_example.debug">
672<tt class="descclassname">config_example.</tt><tt class="descname">debug</tt><em class="property"> = False</em><a class="headerlink" href="#config_example.debug" title="Permalink to this definition">¶</a></dt>
673<dd><p>Set to True to turn on debugging mode.This enables use of IPython on
674exceptions and on calls to <a class="reference internal" href="#GSASIIpath.IPyBreak" title="GSASIIpath.IPyBreak"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIpath.IPyBreak()</span></tt></a>. Calls to
675<a class="reference internal" href="#GSASIIpath.pdbBreak" title="GSASIIpath.pdbBreak"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIpath.pdbBreak()</span></tt></a> will invoke pdb at that location.</p>
676<p>If debug is False, calls to <a class="reference internal" href="#GSASIIpath.IPyBreak" title="GSASIIpath.IPyBreak"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIpath.IPyBreak()</span></tt></a> and
677<a class="reference internal" href="#GSASIIpath.pdbBreak" title="GSASIIpath.pdbBreak"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIpath.pdbBreak()</span></tt></a> are ignored.</p>
678</dd></dl>
679
680<dl class="data">
681<dt id="config_example.logging_debug">
682<tt class="descclassname">config_example.</tt><tt class="descname">logging_debug</tt><em class="property"> = False</em><a class="headerlink" href="#config_example.logging_debug" title="Permalink to this definition">¶</a></dt>
683<dd><p>Set to True to enable debug for logging (under development.)</p>
684</dd></dl>
685
686<dl class="data">
687<dt id="config_example.wxInspector">
688<tt class="descclassname">config_example.</tt><tt class="descname">wxInspector</tt><em class="property"> = False</em><a class="headerlink" href="#config_example.wxInspector" title="Permalink to this definition">¶</a></dt>
689<dd><p>If set to True, the wxInspector widget is displayed when
690GSAS-II is started.</p>
691</dd></dl>
692
693</div>
694<span class="target" id="module-GSASIIElem"></span><div class="section" id="gsasiielem-functions-for-element-types">
695<h2><em>GSASIIElem: functions for element types</em><a class="headerlink" href="#gsasiielem-functions-for-element-types" title="Permalink to this headline">¶</a></h2>
696<dl class="function">
697<dt id="GSASIIElem.CheckElement">
698<tt class="descclassname">GSASIIElem.</tt><tt class="descname">CheckElement</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#CheckElement"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.CheckElement" title="Permalink to this definition">¶</a></dt>
699<dd><p>Check if element El is in the periodic table</p>
700<table class="docutils field-list" frame="void" rules="none">
701<col class="field-name" />
702<col class="field-body" />
703<tbody valign="top">
704<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> (<em>str</em>) &#8211; One or two letter element symbol, capitaliztion ignored</td>
705</tr>
706<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">True if the element is found</td>
707</tr>
708</tbody>
709</table>
710</dd></dl>
711
712<dl class="function">
713<dt id="GSASIIElem.ComptonFac">
714<tt class="descclassname">GSASIIElem.</tt><tt class="descname">ComptonFac</tt><big>(</big><em>El</em>, <em>SQ</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#ComptonFac"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.ComptonFac" title="Permalink to this definition">¶</a></dt>
715<dd><p>compute Compton scattering factor</p>
716<table class="docutils field-list" frame="void" rules="none">
717<col class="field-name" />
718<col class="field-body" />
719<tbody valign="top">
720<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
721<li><strong>El</strong> &#8211; element dictionary</li>
722<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
723</ul>
724</td>
725</tr>
726<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">compton scattering factor</p>
727</td>
728</tr>
729</tbody>
730</table>
731</dd></dl>
732
733<dl class="function">
734<dt id="GSASIIElem.FPcalc">
735<tt class="descclassname">GSASIIElem.</tt><tt class="descname">FPcalc</tt><big>(</big><em>Orbs</em>, <em>KEv</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#FPcalc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.FPcalc" title="Permalink to this definition">¶</a></dt>
736<dd><p>Compute real &amp; imaginary resonant X-ray scattering factors</p>
737<table class="docutils field-list" frame="void" rules="none">
738<col class="field-name" />
739<col class="field-body" />
740<tbody valign="top">
741<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
742<li><strong>Orbs</strong> &#8211; list of orbital dictionaries as defined in GetXsectionCoeff</li>
743<li><strong>KEv</strong> &#8211; x-ray energy in keV</li>
744</ul>
745</td>
746</tr>
747<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">C: (f&#8217;,f&#8221;,mu): real, imaginary parts of resonant scattering &amp; atomic absorption coeff.</p>
748</td>
749</tr>
750</tbody>
751</table>
752</dd></dl>
753
754<dl class="function">
755<dt id="GSASIIElem.FixValence">
756<tt class="descclassname">GSASIIElem.</tt><tt class="descname">FixValence</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#FixValence"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.FixValence" title="Permalink to this definition">¶</a></dt>
757<dd><p>Returns the element symbol, even when a valence is present</p>
758</dd></dl>
759
760<dl class="function">
761<dt id="GSASIIElem.GetAtomInfo">
762<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetAtomInfo</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetAtomInfo"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetAtomInfo" title="Permalink to this definition">¶</a></dt>
763<dd><p>reads element information from atmdata.py</p>
764</dd></dl>
765
766<dl class="function">
767<dt id="GSASIIElem.GetBLtable">
768<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetBLtable</tt><big>(</big><em>General</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetBLtable"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetBLtable" title="Permalink to this definition">¶</a></dt>
769<dd><p>returns a dictionary of neutron scattering length data for atom types &amp; isotopes found in General</p>
770<table class="docutils field-list" frame="void" rules="none">
771<col class="field-name" />
772<col class="field-body" />
773<tbody valign="top">
774<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>General</strong> (<em>dict</em>) &#8211; dictionary of phase info.; includes AtomTypes &amp; Isotopes</td>
775</tr>
776<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">BLtable, dictionary of scattering length data; key is atom type</td>
777</tr>
778</tbody>
779</table>
780</dd></dl>
781
782<dl class="function">
783<dt id="GSASIIElem.GetFFC5">
784<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetFFC5</tt><big>(</big><em>ElSym</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetFFC5"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetFFC5" title="Permalink to this definition">¶</a></dt>
785<dd><p>Get 5 term form factor and Compton scattering data</p>
786<table class="docutils field-list" frame="void" rules="none">
787<col class="field-name" />
788<col class="field-body" />
789<tbody valign="top">
790<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>ElSym</strong> &#8211; str(1-2 character element symbol with proper case);</td>
791</tr>
792<tr class="field-even field"><th class="field-name">Return El:</th><td class="field-body">dictionary with 5 term form factor &amp; compton coefficients</td>
793</tr>
794</tbody>
795</table>
796</dd></dl>
797
798<dl class="function">
799<dt id="GSASIIElem.GetFFtable">
800<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetFFtable</tt><big>(</big><em>atomTypes</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetFFtable"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetFFtable" title="Permalink to this definition">¶</a></dt>
801<dd><p>returns a dictionary of form factor data for atom types found in atomTypes</p>
802<table class="docutils field-list" frame="void" rules="none">
803<col class="field-name" />
804<col class="field-body" />
805<tbody valign="top">
806<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>atomTypes</strong> (<em>list</em>) &#8211; list of atom types</td>
807</tr>
808<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">FFtable, dictionary of form factor data; key is atom type</td>
809</tr>
810</tbody>
811</table>
812</dd></dl>
813
814<dl class="function">
815<dt id="GSASIIElem.GetFormFactorCoeff">
816<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetFormFactorCoeff</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetFormFactorCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetFormFactorCoeff" title="Permalink to this definition">¶</a></dt>
817<dd><p>Read X-ray form factor coefficients from <cite>atomdata.py</cite> file</p>
818<table class="docutils field-list" frame="void" rules="none">
819<col class="field-name" />
820<col class="field-body" />
821<tbody valign="top">
822<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> (<em>str</em>) &#8211; element 1-2 character symbol, case irrevelant</td>
823</tr>
824<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><cite>FormFactors</cite>: list of form factor dictionaries</td>
825</tr>
826</tbody>
827</table>
828<p>Each X-ray form factor dictionary is:</p>
829<ul class="simple">
830<li><cite>Symbol</cite>: 4 character element symbol with valence (e.g. &#8216;NI+2&#8217;)</li>
831<li><cite>Z</cite>: atomic number</li>
832<li><cite>fa</cite>: 4 A coefficients</li>
833<li><cite>fb</cite>: 4 B coefficients</li>
834<li><cite>fc</cite>: C coefficient</li>
835</ul>
836</dd></dl>
837
838<dl class="function">
839<dt id="GSASIIElem.GetMagFormFacCoeff">
840<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetMagFormFacCoeff</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetMagFormFacCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetMagFormFacCoeff" title="Permalink to this definition">¶</a></dt>
841<dd><p>Read magnetic form factor data from atomdata.asc file</p>
842<table class="docutils field-list" frame="void" rules="none">
843<col class="field-name" />
844<col class="field-body" />
845<tbody valign="top">
846<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
847</tr>
848<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">MagFormFactors: list of all magnetic form factors dictionaries for element El.</td>
849</tr>
850</tbody>
851</table>
852<p>each dictionary contains:</p>
853<ul class="simple">
854<li>&#8216;Symbol&#8217;:Symbol</li>
855<li>&#8216;Z&#8217;:Z</li>
856<li>&#8216;mfa&#8217;: 4 MA coefficients</li>
857<li>&#8216;nfa&#8217;: 4 NA coefficients</li>
858<li>&#8216;mfb&#8217;: 4 MB coefficients</li>
859<li>&#8216;nfb&#8217;: 4 NB coefficients</li>
860<li>&#8216;mfc&#8217;: MC coefficient</li>
861<li>&#8216;nfc&#8217;: NC coefficient</li>
862</ul>
863</dd></dl>
864
865<dl class="function">
866<dt id="GSASIIElem.GetXsectionCoeff">
867<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetXsectionCoeff</tt><big>(</big><em>El</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#GetXsectionCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.GetXsectionCoeff" title="Permalink to this definition">¶</a></dt>
868<dd><p>Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm</p>
869<table class="docutils field-list" frame="void" rules="none">
870<col class="field-name" />
871<col class="field-body" />
872<tbody valign="top">
873<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
874</tr>
875<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">Orbs: list of orbitals each a dictionary with detailed orbital information used by FPcalc</td>
876</tr>
877</tbody>
878</table>
879<p>each dictionary is:</p>
880<ul class="simple">
881<li>&#8216;OrbName&#8217;: Orbital name read from file</li>
882<li>&#8216;IfBe&#8217; 0/2 depending on orbital</li>
883<li>&#8216;BindEn&#8217;: binding energy</li>
884<li>&#8216;BB&#8217;: BindEn/0.02721</li>
885<li>&#8216;XSectIP&#8217;: 5 cross section inflection points</li>
886<li>&#8216;ElEterm&#8217;: energy correction term</li>
887<li>&#8216;SEdge&#8217;: absorption edge for orbital</li>
888<li>&#8216;Nval&#8217;: 10/11 depending on IfBe</li>
889<li>&#8216;LEner&#8217;: 10/11 values of log(energy)</li>
890<li>&#8216;LXSect&#8217;: 10/11 values of log(cross section)</li>
891</ul>
892</dd></dl>
893
894<dl class="function">
895<dt id="GSASIIElem.ScatFac">
896<tt class="descclassname">GSASIIElem.</tt><tt class="descname">ScatFac</tt><big>(</big><em>El</em>, <em>SQ</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#ScatFac"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.ScatFac" title="Permalink to this definition">¶</a></dt>
897<dd><p>compute value of form factor</p>
898<table class="docutils field-list" frame="void" rules="none">
899<col class="field-name" />
900<col class="field-body" />
901<tbody valign="top">
902<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
903<li><strong>El</strong> &#8211; element dictionary defined in GetFormFactorCoeff</li>
904<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
905</ul>
906</td>
907</tr>
908<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">real part of form factor</p>
909</td>
910</tr>
911</tbody>
912</table>
913</dd></dl>
914
915<dl class="function">
916<dt id="GSASIIElem.getBLvalues">
917<tt class="descclassname">GSASIIElem.</tt><tt class="descname">getBLvalues</tt><big>(</big><em>BLtables</em>, <em>ifList=False</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#getBLvalues"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.getBLvalues" title="Permalink to this definition">¶</a></dt>
918<dd><p>Needs a doc string</p>
919</dd></dl>
920
921<dl class="function">
922<dt id="GSASIIElem.getFFvalues">
923<tt class="descclassname">GSASIIElem.</tt><tt class="descname">getFFvalues</tt><big>(</big><em>FFtables</em>, <em>SQ</em>, <em>ifList=False</em><big>)</big><a class="reference internal" href="_modules/GSASIIElem.html#getFFvalues"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIElem.getFFvalues" title="Permalink to this definition">¶</a></dt>
924<dd><p>Needs a doc string</p>
925</dd></dl>
926
927</div>
928<span class="target" id="module-GSASIIlattice"></span><div class="section" id="gsasiilattice-unit-cells">
929<h2><em>GSASIIlattice: Unit cells</em><a class="headerlink" href="#gsasiilattice-unit-cells" title="Permalink to this headline">¶</a></h2>
930<p>Perform lattice-related computations</p>
931<p>Note that <em>g</em> is the reciprocal lattice tensor, and <em>G</em> is its inverse,
932<span class="math">\(G = g^{-1}\)</span>, where</p>
933<blockquote>
934<div><div class="math">
935\[\begin{split}G = \left( \begin{matrix}
936a^2 &amp; a b\cos\gamma &amp; a c\cos\beta \\
937a b\cos\gamma &amp; b^2 &amp; b c \cos\alpha \\
938a c\cos\beta &amp;  b c \cos\alpha &amp; c^2
939\end{matrix}\right)\end{split}\]</div>
940</div></blockquote>
941<p>The &#8220;<em>A</em> tensor&#8221; terms are defined as
942<span class="math">\(A = (\begin{matrix} G_{11} &amp; G_{22} &amp; G_{33} &amp; 2G_{12} &amp; 2G_{13} &amp; 2G_{23}\end{matrix})\)</span> and <em>A</em> can be used in this fashion:
943<span class="math">\(d^* = \sqrt {A_1 h^2 + A_2 k^2 + A_3 l^2 + A_4 hk + A_5 hl + A_6 kl}\)</span>, where
944<em>d</em> is the d-spacing, and <span class="math">\(d^*\)</span> is the reciprocal lattice spacing,
945<span class="math">\(Q = 2 \pi d^* = 2 \pi / d\)</span></p>
946<dl class="function">
947<dt id="GSASIIlattice.A2Gmat">
948<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">A2Gmat</tt><big>(</big><em>A</em>, <em>inverse=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#A2Gmat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.A2Gmat" title="Permalink to this definition">¶</a></dt>
949<dd><p>Fill real &amp; reciprocal metric tensor (G) from A.</p>
950<table class="docutils field-list" frame="void" rules="none">
951<col class="field-name" />
952<col class="field-body" />
953<tbody valign="top">
954<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
955<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
956<li><strong>inverse</strong> (<em>bool</em>) &#8211; if True return both G and g; else just G</li>
957</ul>
958</td>
959</tr>
960<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">reciprocal (G) &amp; real (g) metric tensors (list of two numpy 3x3 arrays)</p>
961</td>
962</tr>
963</tbody>
964</table>
965</dd></dl>
966
967<dl class="function">
968<dt id="GSASIIlattice.A2cell">
969<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">A2cell</tt><big>(</big><em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#A2cell"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.A2cell" title="Permalink to this definition">¶</a></dt>
970<dd><p>Compute unit cell constants from A</p>
971<table class="docutils field-list" frame="void" rules="none">
972<col class="field-name" />
973<col class="field-body" />
974<tbody valign="top">
975<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>A</strong> &#8211; [G11,G22,G33,2*G12,2*G13,2*G23] G - reciprocal metric tensor</td>
976</tr>
977<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">a,b,c,alpha, beta, gamma (degrees) - lattice parameters</td>
978</tr>
979</tbody>
980</table>
981</dd></dl>
982
983<dl class="function">
984<dt id="GSASIIlattice.A2invcell">
985<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">A2invcell</tt><big>(</big><em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#A2invcell"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.A2invcell" title="Permalink to this definition">¶</a></dt>
986<dd><p>Compute reciprocal unit cell constants from A
987returns tuple with a*,b*,c*,alpha*, beta*, gamma* (degrees)</p>
988</dd></dl>
989
990<dl class="function">
991<dt id="GSASIIlattice.CellAbsorption">
992<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CellAbsorption</tt><big>(</big><em>ElList</em>, <em>Volume</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CellAbsorption"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CellAbsorption" title="Permalink to this definition">¶</a></dt>
993<dd><p>Compute unit cell absorption</p>
994<table class="docutils field-list" frame="void" rules="none">
995<col class="field-name" />
996<col class="field-body" />
997<tbody valign="top">
998<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
999<li><strong>ElList</strong> (<em>dict</em>) &#8211; dictionary of element contents including mu and
1000number of atoms be cell</li>
1001<li><strong>Volume</strong> (<em>float</em>) &#8211; unit cell volume</li>
1002</ul>
1003</td>
1004</tr>
1005<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">mu-total/Volume</p>
1006</td>
1007</tr>
1008</tbody>
1009</table>
1010</dd></dl>
1011
1012<dl class="function">
1013<dt id="GSASIIlattice.CellBlock">
1014<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CellBlock</tt><big>(</big><em>nCells</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CellBlock"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CellBlock" title="Permalink to this definition">¶</a></dt>
1015<dd><p>Generate block of unit cells n*n*n on a side; [0,0,0] centered, n = 2*nCells+1
1016currently only works for nCells = 0 or 1 (not &gt;1)</p>
1017</dd></dl>
1018
1019<dl class="function">
1020<dt id="GSASIIlattice.CentCheck">
1021<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CentCheck</tt><big>(</big><em>Cent</em>, <em>H</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CentCheck"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CentCheck" title="Permalink to this definition">¶</a></dt>
1022<dd><p>needs doc string</p>
1023</dd></dl>
1024
1025<dl class="function">
1026<dt id="GSASIIlattice.CosAngle">
1027<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CosAngle</tt><big>(</big><em>U</em>, <em>V</em>, <em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CosAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CosAngle" title="Permalink to this definition">¶</a></dt>
1028<dd><p>calculate cos of angle between U &amp; V in generalized coordinates
1029defined by metric tensor G</p>
1030<table class="docutils field-list" frame="void" rules="none">
1031<col class="field-name" />
1032<col class="field-body" />
1033<tbody valign="top">
1034<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1035<li><strong>U</strong> &#8211; 3-vectors assume numpy arrays, can be multiple reflections as (N,3) array</li>
1036<li><strong>V</strong> &#8211; 3-vectors assume numpy arrays, only as (3) vector</li>
1037<li><strong>G</strong> &#8211; metric tensor for U &amp; V defined space assume numpy array</li>
1038</ul>
1039</td>
1040</tr>
1041<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">cos(phi)</p>
1042</td>
1043</tr>
1044</tbody>
1045</table>
1046</dd></dl>
1047
1048<dl class="function">
1049<dt id="GSASIIlattice.CosSinAngle">
1050<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CosSinAngle</tt><big>(</big><em>U</em>, <em>V</em>, <em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CosSinAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CosSinAngle" title="Permalink to this definition">¶</a></dt>
1051<dd><p>calculate sin &amp; cos of angle between U &amp; V in generalized coordinates
1052defined by metric tensor G</p>
1053<table class="docutils field-list" frame="void" rules="none">
1054<col class="field-name" />
1055<col class="field-body" />
1056<tbody valign="top">
1057<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1058<li><strong>U</strong> &#8211; 3-vectors assume numpy arrays</li>
1059<li><strong>V</strong> &#8211; 3-vectors assume numpy arrays</li>
1060<li><strong>G</strong> &#8211; metric tensor for U &amp; V defined space assume numpy array</li>
1061</ul>
1062</td>
1063</tr>
1064<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">cos(phi) &amp; sin(phi)</p>
1065</td>
1066</tr>
1067</tbody>
1068</table>
1069</dd></dl>
1070
1071<dl class="function">
1072<dt id="GSASIIlattice.CrsAng">
1073<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">CrsAng</tt><big>(</big><em>H</em>, <em>cell</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#CrsAng"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.CrsAng" title="Permalink to this definition">¶</a></dt>
1074<dd><p>needs doc string</p>
1075</dd></dl>
1076
1077<dl class="function">
1078<dt id="GSASIIlattice.Dsp2pos">
1079<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Dsp2pos</tt><big>(</big><em>Inst</em>, <em>dsp</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Dsp2pos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Dsp2pos" title="Permalink to this definition">¶</a></dt>
1080<dd><p>convert d-spacing to powder pattern position (2-theta or TOF, musec)</p>
1081</dd></dl>
1082
1083<dl class="function">
1084<dt id="GSASIIlattice.Flnh">
1085<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Flnh</tt><big>(</big><em>Start</em>, <em>SHCoef</em>, <em>phi</em>, <em>beta</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Flnh"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Flnh" title="Permalink to this definition">¶</a></dt>
1086<dd><p>needs doc string</p>
1087</dd></dl>
1088
1089<dl class="function">
1090<dt id="GSASIIlattice.GenHBravais">
1091<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GenHBravais</tt><big>(</big><em>dmin</em>, <em>Bravais</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GenHBravais"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GenHBravais" title="Permalink to this definition">¶</a></dt>
1092<dd><p>Generate the positionally unique powder diffraction reflections</p>
1093<table class="docutils field-list" frame="void" rules="none">
1094<col class="field-name" />
1095<col class="field-body" />
1096<tbody valign="top">
1097<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1098<li><strong>dmin</strong> &#8211; minimum d-spacing in A</li>
1099<li><strong>Bravais</strong> &#8211; lattice type (see GetBraviasNum). Bravais is one of::
11000 F cubic
11011 I cubic
11022 P cubic
11033 R hexagonal (trigonal not rhombohedral)
11044 P hexagonal
11055 I tetragonal
11066 P tetragonal
11077 F orthorhombic
11088 I orthorhombic
11099 C orthorhombic
111010 P orthorhombic
111111 C monoclinic
111212 P monoclinic
111313 P triclinic</li>
1114<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
1115</ul>
1116</td>
1117</tr>
1118<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">HKL unique d list of [h,k,l,d,-1] sorted with largest d first</p>
1119</td>
1120</tr>
1121</tbody>
1122</table>
1123</dd></dl>
1124
1125<dl class="function">
1126<dt id="GSASIIlattice.GenHLaue">
1127<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GenHLaue</tt><big>(</big><em>dmin</em>, <em>SGData</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GenHLaue"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GenHLaue" title="Permalink to this definition">¶</a></dt>
1128<dd><p>Generate the crystallographically unique powder diffraction reflections
1129for a lattice and Bravais type</p>
1130<table class="docutils field-list" frame="void" rules="none">
1131<col class="field-name" />
1132<col class="field-body" />
1133<tbody valign="top">
1134<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1135<li><strong>dmin</strong> &#8211; minimum d-spacing</li>
1136<li><strong>SGData</strong> &#8211; <p>space group dictionary with at least</p>
1137<ul>
1138<li>&#8216;SGLaue&#8217;: Laue group symbol: one of &#8216;-1&#8217;,&#8216;2/m&#8217;,&#8217;mmm&#8217;,&#8216;4/m&#8217;,&#8216;6/m&#8217;,&#8216;4/mmm&#8217;,&#8216;6/mmm&#8217;, &#8216;3m1&#8217;, &#8216;31m&#8217;, &#8216;3&#8217;, &#8216;3R&#8217;, &#8216;3mR&#8217;, &#8216;m3&#8217;, &#8216;m3m&#8217;</li>
1139<li>&#8216;SGLatt&#8217;: lattice centering: one of &#8216;P&#8217;,&#8217;A&#8217;,&#8217;B&#8217;,&#8217;C&#8217;,&#8217;I&#8217;,&#8217;F&#8217;</li>
1140<li>&#8216;SGUniq&#8217;: code for unique monoclinic axis one of &#8216;a&#8217;,&#8217;b&#8217;,&#8217;c&#8217; (only if &#8216;SGLaue&#8217; is &#8216;2/m&#8217;) otherwise an empty string</li>
1141</ul>
1142</li>
1143<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
1144</ul>
1145</td>
1146</tr>
1147<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">HKL = list of [h,k,l,d] sorted with largest d first and is unique
1148part of reciprocal space ignoring anomalous dispersion</p>
1149</td>
1150</tr>
1151</tbody>
1152</table>
1153</dd></dl>
1154
1155<dl class="function">
1156<dt id="GSASIIlattice.GenPfHKLs">
1157<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GenPfHKLs</tt><big>(</big><em>nMax</em>, <em>SGData</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GenPfHKLs"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GenPfHKLs" title="Permalink to this definition">¶</a></dt>
1158<dd><p>Generate the unique pole figure reflections for a lattice and Bravais type.
1159Min d-spacing=1.0A &amp; no more than nMax returned</p>
1160<table class="docutils field-list" frame="void" rules="none">
1161<col class="field-name" />
1162<col class="field-body" />
1163<tbody valign="top">
1164<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1165<li><strong>nMax</strong> &#8211; maximum number of hkls returned</li>
1166<li><strong>SGData</strong> &#8211; <p>space group dictionary with at least</p>
1167<ul>
1168<li>&#8216;SGLaue&#8217;: Laue group symbol: one of &#8216;-1&#8217;,&#8216;2/m&#8217;,&#8217;mmm&#8217;,&#8216;4/m&#8217;,&#8216;6/m&#8217;,&#8216;4/mmm&#8217;,&#8216;6/mmm&#8217;, &#8216;3m1&#8217;, &#8216;31m&#8217;, &#8216;3&#8217;, &#8216;3R&#8217;, &#8216;3mR&#8217;, &#8216;m3&#8217;, &#8216;m3m&#8217;</li>
1169<li>&#8216;SGLatt&#8217;: lattice centering: one of &#8216;P&#8217;,&#8217;A&#8217;,&#8217;B&#8217;,&#8217;C&#8217;,&#8217;I&#8217;,&#8217;F&#8217;</li>
1170<li>&#8216;SGUniq&#8217;: code for unique monoclinic axis one of &#8216;a&#8217;,&#8217;b&#8217;,&#8217;c&#8217; (only if &#8216;SGLaue&#8217; is &#8216;2/m&#8217;) otherwise an empty string</li>
1171</ul>
1172</li>
1173<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
1174</ul>
1175</td>
1176</tr>
1177<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">HKL = list of &#8216;h k l&#8217; strings sorted with largest d first; no duplicate zones</p>
1178</td>
1179</tr>
1180</tbody>
1181</table>
1182</dd></dl>
1183
1184<dl class="function">
1185<dt id="GSASIIlattice.GenSHCoeff">
1186<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GenSHCoeff</tt><big>(</big><em>SGLaue</em>, <em>SamSym</em>, <em>L</em>, <em>IfLMN=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GenSHCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GenSHCoeff" title="Permalink to this definition">¶</a></dt>
1187<dd><p>needs doc string</p>
1188</dd></dl>
1189
1190<dl class="function">
1191<dt id="GSASIIlattice.GenSSHLaue">
1192<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GenSSHLaue</tt><big>(</big><em>dmin</em>, <em>SGData</em>, <em>SSGData</em>, <em>Vec</em>, <em>maxH</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GenSSHLaue"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GenSSHLaue" title="Permalink to this definition">¶</a></dt>
1193<dd><p>needs a doc string</p>
1194</dd></dl>
1195
1196<dl class="function">
1197<dt id="GSASIIlattice.GetBraviasNum">
1198<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GetBraviasNum</tt><big>(</big><em>center</em>, <em>system</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GetBraviasNum"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GetBraviasNum" title="Permalink to this definition">¶</a></dt>
1199<dd><p>Determine the Bravais lattice number, as used in GenHBravais</p>
1200<table class="docutils field-list" frame="void" rules="none">
1201<col class="field-name" />
1202<col class="field-body" />
1203<tbody valign="top">
1204<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1205<li><strong>center</strong> &#8211; one of: &#8216;P&#8217;, &#8216;C&#8217;, &#8216;I&#8217;, &#8216;F&#8217;, &#8216;R&#8217; (see SGLatt from GSASIIspc.SpcGroup)</li>
1206<li><strong>system</strong> &#8211; one of &#8216;cubic&#8217;, &#8216;hexagonal&#8217;, &#8216;tetragonal&#8217;, &#8216;orthorhombic&#8217;, &#8216;trigonal&#8217; (for R)
1207&#8216;monoclinic&#8217;, &#8216;triclinic&#8217; (see SGSys from GSASIIspc.SpcGroup)</li>
1208</ul>
1209</td>
1210</tr>
1211<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">a number between 0 and 13
1212or throws a ValueError exception if the combination of center, system is not found (i.e. non-standard)</p>
1213</td>
1214</tr>
1215</tbody>
1216</table>
1217</dd></dl>
1218
1219<dl class="function">
1220<dt id="GSASIIlattice.GetKcl">
1221<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GetKcl</tt><big>(</big><em>L</em>, <em>N</em>, <em>SGLaue</em>, <em>phi</em>, <em>beta</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GetKcl"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GetKcl" title="Permalink to this definition">¶</a></dt>
1222<dd><p>needs doc string</p>
1223</dd></dl>
1224
1225<dl class="function">
1226<dt id="GSASIIlattice.GetKclKsl">
1227<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GetKclKsl</tt><big>(</big><em>L</em>, <em>N</em>, <em>SGLaue</em>, <em>psi</em>, <em>phi</em>, <em>beta</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GetKclKsl"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GetKclKsl" title="Permalink to this definition">¶</a></dt>
1228<dd><dl class="docutils">
1229<dt>This is used for spherical harmonics description of preferred orientation;</dt>
1230<dd>cylindrical symmetry only (M=0) and no sample angle derivatives returned</dd>
1231</dl>
1232</dd></dl>
1233
1234<dl class="function">
1235<dt id="GSASIIlattice.GetKsl">
1236<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">GetKsl</tt><big>(</big><em>L</em>, <em>M</em>, <em>SamSym</em>, <em>psi</em>, <em>gam</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#GetKsl"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.GetKsl" title="Permalink to this definition">¶</a></dt>
1237<dd><p>needs doc string</p>
1238</dd></dl>
1239
1240<dl class="function">
1241<dt id="GSASIIlattice.Glnh">
1242<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Glnh</tt><big>(</big><em>Start</em>, <em>SHCoef</em>, <em>psi</em>, <em>gam</em>, <em>SamSym</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Glnh"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Glnh" title="Permalink to this definition">¶</a></dt>
1243<dd><p>needs doc string</p>
1244</dd></dl>
1245
1246<dl class="function">
1247<dt id="GSASIIlattice.Gmat2A">
1248<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Gmat2A</tt><big>(</big><em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Gmat2A"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Gmat2A" title="Permalink to this definition">¶</a></dt>
1249<dd><p>Extract A from reciprocal metric tensor (G)</p>
1250<table class="docutils field-list" frame="void" rules="none">
1251<col class="field-name" />
1252<col class="field-body" />
1253<tbody valign="top">
1254<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>G</strong> &#8211; reciprocal maetric tensor (3x3 numpy array</td>
1255</tr>
1256<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">A = [G11,G22,G33,2*G12,2*G13,2*G23]</td>
1257</tr>
1258</tbody>
1259</table>
1260</dd></dl>
1261
1262<dl class="function">
1263<dt id="GSASIIlattice.Gmat2AB">
1264<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Gmat2AB</tt><big>(</big><em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Gmat2AB"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Gmat2AB" title="Permalink to this definition">¶</a></dt>
1265<dd><p>Computes orthogonalization matrix from reciprocal metric tensor G</p>
1266<table class="docutils field-list" frame="void" rules="none">
1267<col class="field-name" />
1268<col class="field-body" />
1269<tbody valign="top">
1270<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">tuple of two 3x3 numpy arrays (A,B)<ul class="simple">
1271<li>A for crystal to Cartesian transformations A*x = np.inner(A,x) = X</li>
1272<li>B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</li>
1273</ul>
1274</td>
1275</tr>
1276</tbody>
1277</table>
1278</dd></dl>
1279
1280<dl class="function">
1281<dt id="GSASIIlattice.Gmat2cell">
1282<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Gmat2cell</tt><big>(</big><em>g</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Gmat2cell"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Gmat2cell" title="Permalink to this definition">¶</a></dt>
1283<dd><p>Compute real/reciprocal lattice parameters from real/reciprocal metric tensor (g/G)
1284The math works the same either way.</p>
1285<table class="docutils field-list" frame="void" rules="none">
1286<col class="field-name" />
1287<col class="field-body" />
1288<tbody valign="top">
1289<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>(or G)</strong> (<em>g</em>) &#8211; real (or reciprocal) metric tensor 3x3 array</td>
1290</tr>
1291<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">a,b,c,alpha, beta, gamma (degrees) (or a*,b*,c*,alpha*,beta*,gamma* degrees)</td>
1292</tr>
1293</tbody>
1294</table>
1295</dd></dl>
1296
1297<dl class="function">
1298<dt id="GSASIIlattice.Hx2Rh">
1299<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Hx2Rh</tt><big>(</big><em>Hx</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Hx2Rh"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Hx2Rh" title="Permalink to this definition">¶</a></dt>
1300<dd><p>needs doc string</p>
1301</dd></dl>
1302
1303<dl class="function">
1304<dt id="GSASIIlattice.MaxIndex">
1305<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">MaxIndex</tt><big>(</big><em>dmin</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#MaxIndex"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.MaxIndex" title="Permalink to this definition">¶</a></dt>
1306<dd><p>needs doc string</p>
1307</dd></dl>
1308
1309<dl class="function">
1310<dt id="GSASIIlattice.OdfChk">
1311<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">OdfChk</tt><big>(</big><em>SGLaue</em>, <em>L</em>, <em>M</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#OdfChk"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.OdfChk" title="Permalink to this definition">¶</a></dt>
1312<dd><p>needs doc string</p>
1313</dd></dl>
1314
1315<dl class="function">
1316<dt id="GSASIIlattice.Pos2dsp">
1317<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Pos2dsp</tt><big>(</big><em>Inst</em>, <em>pos</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Pos2dsp"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Pos2dsp" title="Permalink to this definition">¶</a></dt>
1318<dd><p>convert powder pattern position (2-theta or TOF, musec) to d-spacing</p>
1319</dd></dl>
1320
1321<dl class="function">
1322<dt id="GSASIIlattice.Rh2Hx">
1323<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Rh2Hx</tt><big>(</big><em>Rh</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Rh2Hx"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Rh2Hx" title="Permalink to this definition">¶</a></dt>
1324<dd><p>needs doc string</p>
1325</dd></dl>
1326
1327<dl class="function">
1328<dt id="GSASIIlattice.SamAng">
1329<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">SamAng</tt><big>(</big><em>Tth</em>, <em>Gangls</em>, <em>Sangl</em>, <em>IFCoup</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#SamAng"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.SamAng" title="Permalink to this definition">¶</a></dt>
1330<dd><p>Compute sample orientation angles vs laboratory coord. system</p>
1331<table class="docutils field-list" frame="void" rules="none">
1332<col class="field-name" />
1333<col class="field-body" />
1334<tbody valign="top">
1335<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1336<li><strong>Tth</strong> &#8211; Signed theta</li>
1337<li><strong>Gangls</strong> &#8211; Sample goniometer angles phi,chi,omega,azmuth</li>
1338<li><strong>Sangl</strong> &#8211; Sample angle zeros om-0, chi-0, phi-0</li>
1339<li><strong>IFCoup</strong> &#8211; True if omega &amp; 2-theta coupled in CW scan</li>
1340</ul>
1341</td>
1342</tr>
1343<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">psi,gam:    Sample odf angles                             
1344dPSdA,dGMdA:    Angle zero derivatives</p>
1345</td>
1346</tr>
1347</tbody>
1348</table>
1349</dd></dl>
1350
1351<dl class="function">
1352<dt id="GSASIIlattice.SwapIndx">
1353<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">SwapIndx</tt><big>(</big><em>Axis</em>, <em>H</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#SwapIndx"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.SwapIndx" title="Permalink to this definition">¶</a></dt>
1354<dd><p>needs doc string</p>
1355</dd></dl>
1356
1357<dl class="function">
1358<dt id="GSASIIlattice.TOF2dsp">
1359<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">TOF2dsp</tt><big>(</big><em>Inst</em>, <em>Pos</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#TOF2dsp"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.TOF2dsp" title="Permalink to this definition">¶</a></dt>
1360<dd><p>convert powder pattern TOF, musec to d-spacing by successive approximation
1361Pos can be numpy array</p>
1362</dd></dl>
1363
1364<dl class="function">
1365<dt id="GSASIIlattice.U6toUij">
1366<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">U6toUij</tt><big>(</big><em>U6</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#U6toUij"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.U6toUij" title="Permalink to this definition">¶</a></dt>
1367<dd><p>Fill matrix (Uij) from U6 = [U11,U22,U33,U12,U13,U23]
1368NB: there is a non numpy version in GSASIIspc: U2Uij</p>
1369<table class="docutils field-list" frame="void" rules="none">
1370<col class="field-name" />
1371<col class="field-body" />
1372<tbody valign="top">
1373<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>U6</strong> (<em>list</em>) &#8211; 6 terms of u11,u22,...</td>
1374</tr>
1375<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">Uij - numpy [3][3] array of uij</td>
1376</tr>
1377</tbody>
1378</table>
1379</dd></dl>
1380
1381<dl class="function">
1382<dt id="GSASIIlattice.Uij2Ueqv">
1383<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Uij2Ueqv</tt><big>(</big><em>Uij</em>, <em>GS</em>, <em>Amat</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Uij2Ueqv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Uij2Ueqv" title="Permalink to this definition">¶</a></dt>
1384<dd><p>returns 1/3 trace of diagonalized U matrix</p>
1385</dd></dl>
1386
1387<dl class="function">
1388<dt id="GSASIIlattice.Uij2betaij">
1389<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">Uij2betaij</tt><big>(</big><em>Uij</em>, <em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#Uij2betaij"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.Uij2betaij" title="Permalink to this definition">¶</a></dt>
1390<dd><p>Convert Uij to beta-ij tensors &#8211; stub for eventual completion</p>
1391<table class="docutils field-list" frame="void" rules="none">
1392<col class="field-name" />
1393<col class="field-body" />
1394<tbody valign="top">
1395<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1396<li><strong>Uij</strong> &#8211; numpy array [Uij]</li>
1397<li><strong>G</strong> &#8211; reciprocal metric tensor</li>
1398</ul>
1399</td>
1400</tr>
1401<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">beta-ij - numpy array [beta-ij]</p>
1402</td>
1403</tr>
1404</tbody>
1405</table>
1406</dd></dl>
1407
1408<dl class="function">
1409<dt id="GSASIIlattice.UijtoU6">
1410<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">UijtoU6</tt><big>(</big><em>U</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#UijtoU6"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.UijtoU6" title="Permalink to this definition">¶</a></dt>
1411<dd><p>Fill vector [U11,U22,U33,U12,U13,U23] from Uij
1412NB: there is a non numpy version in GSASIIspc: Uij2U</p>
1413</dd></dl>
1414
1415<dl class="function">
1416<dt id="GSASIIlattice.calc_V">
1417<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_V</tt><big>(</big><em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_V"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_V" title="Permalink to this definition">¶</a></dt>
1418<dd><p>Compute the real lattice volume (V) from A</p>
1419</dd></dl>
1420
1421<dl class="function">
1422<dt id="GSASIIlattice.calc_rDsq">
1423<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsq</tt><big>(</big><em>H</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsq"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsq" title="Permalink to this definition">¶</a></dt>
1424<dd><p>needs doc string</p>
1425</dd></dl>
1426
1427<dl class="function">
1428<dt id="GSASIIlattice.calc_rDsq2">
1429<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsq2</tt><big>(</big><em>H</em>, <em>G</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsq2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsq2" title="Permalink to this definition">¶</a></dt>
1430<dd><p>needs doc string</p>
1431</dd></dl>
1432
1433<dl class="function">
1434<dt id="GSASIIlattice.calc_rDsqSS">
1435<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsqSS</tt><big>(</big><em>H</em>, <em>A</em>, <em>vec</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsqSS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsqSS" title="Permalink to this definition">¶</a></dt>
1436<dd><p>needs doc string</p>
1437</dd></dl>
1438
1439<dl class="function">
1440<dt id="GSASIIlattice.calc_rDsqT">
1441<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsqT</tt><big>(</big><em>H</em>, <em>A</em>, <em>Z</em>, <em>tof</em>, <em>difC</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsqT"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsqT" title="Permalink to this definition">¶</a></dt>
1442<dd><p>needs doc string</p>
1443</dd></dl>
1444
1445<dl class="function">
1446<dt id="GSASIIlattice.calc_rDsqTSS">
1447<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsqTSS</tt><big>(</big><em>H</em>, <em>A</em>, <em>vec</em>, <em>Z</em>, <em>tof</em>, <em>difC</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsqTSS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsqTSS" title="Permalink to this definition">¶</a></dt>
1448<dd><p>needs doc string</p>
1449</dd></dl>
1450
1451<dl class="function">
1452<dt id="GSASIIlattice.calc_rDsqZ">
1453<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsqZ</tt><big>(</big><em>H</em>, <em>A</em>, <em>Z</em>, <em>tth</em>, <em>lam</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsqZ"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsqZ" title="Permalink to this definition">¶</a></dt>
1454<dd><p>needs doc string</p>
1455</dd></dl>
1456
1457<dl class="function">
1458<dt id="GSASIIlattice.calc_rDsqZSS">
1459<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rDsqZSS</tt><big>(</big><em>H</em>, <em>A</em>, <em>vec</em>, <em>Z</em>, <em>tth</em>, <em>lam</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rDsqZSS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rDsqZSS" title="Permalink to this definition">¶</a></dt>
1460<dd><p>needs doc string</p>
1461</dd></dl>
1462
1463<dl class="function">
1464<dt id="GSASIIlattice.calc_rV">
1465<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rV</tt><big>(</big><em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rV"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rV" title="Permalink to this definition">¶</a></dt>
1466<dd><p>Compute the reciprocal lattice volume (V*) from A</p>
1467</dd></dl>
1468
1469<dl class="function">
1470<dt id="GSASIIlattice.calc_rVsq">
1471<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">calc_rVsq</tt><big>(</big><em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#calc_rVsq"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.calc_rVsq" title="Permalink to this definition">¶</a></dt>
1472<dd><p>Compute the square of the reciprocal lattice volume (1/V**2) from A&#8217;</p>
1473</dd></dl>
1474
1475<dl class="function">
1476<dt id="GSASIIlattice.cell2A">
1477<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">cell2A</tt><big>(</big><em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#cell2A"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.cell2A" title="Permalink to this definition">¶</a></dt>
1478<dd><p>Obtain A = [G11,G22,G33,2*G12,2*G13,2*G23] from lattice parameters</p>
1479<table class="docutils field-list" frame="void" rules="none">
1480<col class="field-name" />
1481<col class="field-body" />
1482<tbody valign="top">
1483<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cell</strong> &#8211; [a,b,c,alpha,beta,gamma] (degrees)</td>
1484</tr>
1485<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">G reciprocal metric tensor as 3x3 numpy array</td>
1486</tr>
1487</tbody>
1488</table>
1489</dd></dl>
1490
1491<dl class="function">
1492<dt id="GSASIIlattice.cell2AB">
1493<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">cell2AB</tt><big>(</big><em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#cell2AB"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.cell2AB" title="Permalink to this definition">¶</a></dt>
1494<dd><p>Computes orthogonalization matrix from unit cell constants</p>
1495<table class="docutils field-list" frame="void" rules="none">
1496<col class="field-name" />
1497<col class="field-body" />
1498<tbody valign="top">
1499<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cell</strong> (<em>tuple</em>) &#8211; a,b,c, alpha, beta, gamma (degrees)</td>
1500</tr>
1501<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">tuple of two 3x3 numpy arrays (A,B)
1502A for crystal to Cartesian transformations A*x = np.inner(A,x) = X
1503B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</td>
1504</tr>
1505</tbody>
1506</table>
1507</dd></dl>
1508
1509<dl class="function">
1510<dt id="GSASIIlattice.cell2GS">
1511<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">cell2GS</tt><big>(</big><em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#cell2GS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.cell2GS" title="Permalink to this definition">¶</a></dt>
1512<dd><p>returns Uij to betaij conversion matrix</p>
1513</dd></dl>
1514
1515<dl class="function">
1516<dt id="GSASIIlattice.cell2Gmat">
1517<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">cell2Gmat</tt><big>(</big><em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#cell2Gmat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.cell2Gmat" title="Permalink to this definition">¶</a></dt>
1518<dd><p>Compute real and reciprocal lattice metric tensor from unit cell constants</p>
1519<table class="docutils field-list" frame="void" rules="none">
1520<col class="field-name" />
1521<col class="field-body" />
1522<tbody valign="top">
1523<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cell</strong> &#8211; tuple with a,b,c,alpha, beta, gamma (degrees)</td>
1524</tr>
1525<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">reciprocal (G) &amp; real (g) metric tensors (list of two numpy 3x3 arrays)</td>
1526</tr>
1527</tbody>
1528</table>
1529</dd></dl>
1530
1531<dl class="function">
1532<dt id="GSASIIlattice.combinations">
1533<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">combinations</tt><big>(</big><em>items</em>, <em>n</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#combinations"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.combinations" title="Permalink to this definition">¶</a></dt>
1534<dd><p>take n distinct items, order matters</p>
1535</dd></dl>
1536
1537<dl class="function">
1538<dt id="GSASIIlattice.criticalEllipse">
1539<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">criticalEllipse</tt><big>(</big><em>prob</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#criticalEllipse"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.criticalEllipse" title="Permalink to this definition">¶</a></dt>
1540<dd><p>Calculate critical values for probability ellipsoids from probability</p>
1541</dd></dl>
1542
1543<dl class="function">
1544<dt id="GSASIIlattice.fillgmat">
1545<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">fillgmat</tt><big>(</big><em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#fillgmat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.fillgmat" title="Permalink to this definition">¶</a></dt>
1546<dd><p>Compute lattice metric tensor from unit cell constants</p>
1547<table class="docutils field-list" frame="void" rules="none">
1548<col class="field-name" />
1549<col class="field-body" />
1550<tbody valign="top">
1551<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cell</strong> &#8211; tuple with a,b,c,alpha, beta, gamma (degrees)</td>
1552</tr>
1553<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">3x3 numpy array</td>
1554</tr>
1555</tbody>
1556</table>
1557</dd></dl>
1558
1559<dl class="function">
1560<dt id="GSASIIlattice.getHKLmax">
1561<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">getHKLmax</tt><big>(</big><em>dmin</em>, <em>SGData</em>, <em>A</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#getHKLmax"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.getHKLmax" title="Permalink to this definition">¶</a></dt>
1562<dd><p>finds maximum allowed hkl for given A within dmin</p>
1563</dd></dl>
1564
1565<dl class="function">
1566<dt id="GSASIIlattice.getPeakPos">
1567<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">getPeakPos</tt><big>(</big><em>dataType</em>, <em>parmdict</em>, <em>dsp</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#getPeakPos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.getPeakPos" title="Permalink to this definition">¶</a></dt>
1568<dd><p>convert d-spacing to powder pattern position (2-theta or TOF, musec)</p>
1569</dd></dl>
1570
1571<dl class="function">
1572<dt id="GSASIIlattice.invcell2Gmat">
1573<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">invcell2Gmat</tt><big>(</big><em>invcell</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#invcell2Gmat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.invcell2Gmat" title="Permalink to this definition">¶</a></dt>
1574<dd><dl class="docutils">
1575<dt>Compute real and reciprocal lattice metric tensor from reciprocal </dt>
1576<dd>unit cell constants</dd>
1577</dl>
1578<table class="docutils field-list" frame="void" rules="none">
1579<col class="field-name" />
1580<col class="field-body" />
1581<tbody valign="top">
1582<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>invcell</strong> &#8211; [a*,b*,c*,alpha*, beta*, gamma*] (degrees)</td>
1583</tr>
1584<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">reciprocal (G) &amp; real (g) metric tensors (list of two 3x3 arrays)</td>
1585</tr>
1586</tbody>
1587</table>
1588</dd></dl>
1589
1590<dl class="function">
1591<dt id="GSASIIlattice.invpolfcal">
1592<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">invpolfcal</tt><big>(</big><em>ODFln</em>, <em>SGData</em>, <em>phi</em>, <em>beta</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#invpolfcal"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.invpolfcal" title="Permalink to this definition">¶</a></dt>
1593<dd><p>needs doc string</p>
1594</dd></dl>
1595
1596<dl class="function">
1597<dt id="GSASIIlattice.permutations">
1598<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">permutations</tt><big>(</big><em>items</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#permutations"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.permutations" title="Permalink to this definition">¶</a></dt>
1599<dd><p>take all items, order matters</p>
1600</dd></dl>
1601
1602<dl class="function">
1603<dt id="GSASIIlattice.polfcal">
1604<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">polfcal</tt><big>(</big><em>ODFln</em>, <em>SamSym</em>, <em>psi</em>, <em>gam</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#polfcal"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.polfcal" title="Permalink to this definition">¶</a></dt>
1605<dd><p>Perform a pole figure computation.
1606Note that the the number of gam values must either be 1 or must
1607match psi. Updated for numpy 1.8.0</p>
1608</dd></dl>
1609
1610<dl class="function">
1611<dt id="GSASIIlattice.rotdMat">
1612<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">rotdMat</tt><big>(</big><em>angle</em>, <em>axis=0</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#rotdMat"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.rotdMat" title="Permalink to this definition">¶</a></dt>
1613<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2)</p>
1614<table class="docutils field-list" frame="void" rules="none">
1615<col class="field-name" />
1616<col class="field-body" />
1617<tbody valign="top">
1618<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1619<li><strong>angle</strong> &#8211; angle in degrees</li>
1620<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
1621</ul>
1622</td>
1623</tr>
1624<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">rotation matrix - 3x3 numpy array</p>
1625</td>
1626</tr>
1627</tbody>
1628</table>
1629</dd></dl>
1630
1631<dl class="function">
1632<dt id="GSASIIlattice.rotdMat4">
1633<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">rotdMat4</tt><big>(</big><em>angle</em>, <em>axis=0</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#rotdMat4"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.rotdMat4" title="Permalink to this definition">¶</a></dt>
1634<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2) with scaling for OpenGL</p>
1635<table class="docutils field-list" frame="void" rules="none">
1636<col class="field-name" />
1637<col class="field-body" />
1638<tbody valign="top">
1639<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1640<li><strong>angle</strong> &#8211; angle in degrees</li>
1641<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
1642</ul>
1643</td>
1644</tr>
1645<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">rotation matrix - 4x4 numpy array (last row/column for openGL scaling)</p>
1646</td>
1647</tr>
1648</tbody>
1649</table>
1650</dd></dl>
1651
1652<dl class="function">
1653<dt id="GSASIIlattice.sec2HMS">
1654<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">sec2HMS</tt><big>(</big><em>sec</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#sec2HMS"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.sec2HMS" title="Permalink to this definition">¶</a></dt>
1655<dd><p>Convert time in sec to H:M:S string</p>
1656<table class="docutils field-list" frame="void" rules="none">
1657<col class="field-name" />
1658<col class="field-body" />
1659<tbody valign="top">
1660<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>sec</strong> &#8211; time in seconds</td>
1661</tr>
1662<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">H:M:S string (to nearest 100th second)</td>
1663</tr>
1664</tbody>
1665</table>
1666</dd></dl>
1667
1668<dl class="function">
1669<dt id="GSASIIlattice.selections">
1670<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selections</tt><big>(</big><em>items</em>, <em>n</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#selections"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.selections" title="Permalink to this definition">¶</a></dt>
1671<dd><p>take n (not necessarily distinct) items, order matters</p>
1672</dd></dl>
1673
1674<dl class="data">
1675<dt id="GSASIIlattice.selftestlist">
1676<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x108faaaa0&gt;, &lt;function test1 at 0x108faab18&gt;, &lt;function test2 at 0x108faab90&gt;, &lt;function test3 at 0x108faac08&gt;, &lt;function test4 at 0x108faac80&gt;, &lt;function test5 at 0x108faacf8&gt;, &lt;function test6 at 0x108faad70&gt;, &lt;function test7 at 0x108faade8&gt;, &lt;function test8 at 0x108faae60&gt;, &lt;function test9 at 0x108faaed8&gt;]</em><a class="headerlink" href="#GSASIIlattice.selftestlist" title="Permalink to this definition">¶</a></dt>
1677<dd><p>Defines a list of self-tests</p>
1678</dd></dl>
1679
1680<dl class="function">
1681<dt id="GSASIIlattice.sortHKLd">
1682<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">sortHKLd</tt><big>(</big><em>HKLd</em>, <em>ifreverse</em>, <em>ifdup</em>, <em>ifSS=False</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#sortHKLd"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.sortHKLd" title="Permalink to this definition">¶</a></dt>
1683<dd><p>needs doc string</p>
1684<table class="docutils field-list" frame="void" rules="none">
1685<col class="field-name" />
1686<col class="field-body" />
1687<tbody valign="top">
1688<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
1689<li><strong>HKLd</strong> &#8211; a list of [h,k,l,d,...];</li>
1690<li><strong>ifreverse</strong> &#8211; True for largest d first</li>
1691<li><strong>ifdup</strong> &#8211; True if duplicate d-spacings allowed</li>
1692</ul>
1693</td>
1694</tr>
1695</tbody>
1696</table>
1697</dd></dl>
1698
1699<dl class="function">
1700<dt id="GSASIIlattice.test1">
1701<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test1</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test1" title="Permalink to this definition">¶</a></dt>
1702<dd><p>test cell2A and A2Gmat</p>
1703</dd></dl>
1704
1705<dl class="function">
1706<dt id="GSASIIlattice.test2">
1707<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test2</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test2" title="Permalink to this definition">¶</a></dt>
1708<dd><p>test Gmat2A, A2cell, A2Gmat, Gmat2cell</p>
1709</dd></dl>
1710
1711<dl class="function">
1712<dt id="GSASIIlattice.test3">
1713<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test3</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test3"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test3" title="Permalink to this definition">¶</a></dt>
1714<dd><p>test invcell2Gmat</p>
1715</dd></dl>
1716
1717<dl class="function">
1718<dt id="GSASIIlattice.test4">
1719<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test4</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test4"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test4" title="Permalink to this definition">¶</a></dt>
1720<dd><p>test calc_rVsq, calc_rV, calc_V</p>
1721</dd></dl>
1722
1723<dl class="function">
1724<dt id="GSASIIlattice.test5">
1725<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test5</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test5"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test5" title="Permalink to this definition">¶</a></dt>
1726<dd><p>test A2invcell</p>
1727</dd></dl>
1728
1729<dl class="function">
1730<dt id="GSASIIlattice.test6">
1731<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test6</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test6"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test6" title="Permalink to this definition">¶</a></dt>
1732<dd><p>test cell2AB</p>
1733</dd></dl>
1734
1735<dl class="function">
1736<dt id="GSASIIlattice.test7">
1737<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test7</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test7"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test7" title="Permalink to this definition">¶</a></dt>
1738<dd><p>test GetBraviasNum(...) and GenHBravais(...)</p>
1739</dd></dl>
1740
1741<dl class="function">
1742<dt id="GSASIIlattice.test8">
1743<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test8</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test8"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test8" title="Permalink to this definition">¶</a></dt>
1744<dd><p>test GenHLaue</p>
1745</dd></dl>
1746
1747<dl class="function">
1748<dt id="GSASIIlattice.test9">
1749<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">test9</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#test9"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.test9" title="Permalink to this definition">¶</a></dt>
1750<dd><p>test GenHLaue</p>
1751</dd></dl>
1752
1753<dl class="function">
1754<dt id="GSASIIlattice.textureIndex">
1755<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">textureIndex</tt><big>(</big><em>SHCoef</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#textureIndex"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.textureIndex" title="Permalink to this definition">¶</a></dt>
1756<dd><p>needs doc string</p>
1757</dd></dl>
1758
1759<dl class="function">
1760<dt id="GSASIIlattice.uniqueCombinations">
1761<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">uniqueCombinations</tt><big>(</big><em>items</em>, <em>n</em><big>)</big><a class="reference internal" href="_modules/GSASIIlattice.html#uniqueCombinations"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIlattice.uniqueCombinations" title="Permalink to this definition">¶</a></dt>
1762<dd><p>take n distinct items, order is irrelevant</p>
1763</dd></dl>
1764
1765</div>
1766<span class="target" id="module-GSASIIspc"></span><div class="section" id="gsasiispc-space-group-module">
1767<h2><em>GSASIIspc: Space group module</em><a class="headerlink" href="#gsasiispc-space-group-module" title="Permalink to this headline">¶</a></h2>
1768<p>Space group interpretation routines. Note that space group information is
1769stored in a <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group (SGData)</em></a> object.</p>
1770<dl class="function">
1771<dt id="GSASIIspc.AllOps">
1772<tt class="descclassname">GSASIIspc.</tt><tt class="descname">AllOps</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#AllOps"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.AllOps" title="Permalink to this definition">¶</a></dt>
1773<dd><p>Returns a list of all operators for a space group, including those for
1774centering and a center of symmetry</p>
1775<table class="docutils field-list" frame="void" rules="none">
1776<col class="field-name" />
1777<col class="field-body" />
1778<tbody valign="top">
1779<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGData</strong> &#8211; from <a class="reference internal" href="#GSASIIspc.SpcGroup" title="GSASIIspc.SpcGroup"><tt class="xref py py-func docutils literal"><span class="pre">SpcGroup()</span></tt></a></td>
1780</tr>
1781<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(SGTextList,offsetList,symOpList,G2oprList) where<ul class="simple">
1782<li>SGTextList: a list of strings with formatted and normalized
1783symmetry operators.</li>
1784<li>offsetList: a tuple of (dx,dy,dz) offsets that relate the GSAS-II
1785symmetry operation to the operator in SGTextList and symOpList.
1786these dx (etc.) values are added to the GSAS-II generated
1787positions to provide the positions that are generated
1788by the normalized symmetry operators.</li>
1789<li>symOpList: a list of tuples with the normalized symmetry
1790operations as (M,T) values
1791(see <tt class="docutils literal"><span class="pre">SGOps</span></tt> in the <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>)</li>
1792<li>G2oprList: The GSAS-II operations for each symmetry operation as
1793a tuple with (center,mult,opnum), where center is (0,0,0), (0.5,0,0),
1794(0.5,0.5,0.5),...; where mult is 1 or -1 for the center of symmetry
1795and opnum is the number for the symmetry operation, in <tt class="docutils literal"><span class="pre">SGOps</span></tt>
1796(starting with 0).</li>
1797</ul>
1798</td>
1799</tr>
1800</tbody>
1801</table>
1802</dd></dl>
1803
1804<dl class="function">
1805<dt id="GSASIIspc.ApplyStringOps">
1806<tt class="descclassname">GSASIIspc.</tt><tt class="descname">ApplyStringOps</tt><big>(</big><em>A</em>, <em>SGData</em>, <em>X</em>, <em>Uij=</em><span class="optional">[</span><span class="optional">]</span><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#ApplyStringOps"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.ApplyStringOps" title="Permalink to this definition">¶</a></dt>
1807<dd><p>Needs a doc string</p>
1808</dd></dl>
1809
1810<dl class="function">
1811<dt id="GSASIIspc.ElemPosition">
1812<tt class="descclassname">GSASIIspc.</tt><tt class="descname">ElemPosition</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#ElemPosition"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.ElemPosition" title="Permalink to this definition">¶</a></dt>
1813<dd><p>Under development.
1814Object here is to return a list of symmetry element types and locations suitable
1815for say drawing them.
1816So far I have the element type... getting all possible locations without lookup may be impossible!</p>
1817</dd></dl>
1818
1819<dl class="function">
1820<dt id="GSASIIspc.GenAtom">
1821<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GenAtom</tt><big>(</big><em>XYZ</em>, <em>SGData</em>, <em>All=False</em>, <em>Uij=</em>, <span class="optional">[</span><span class="optional">]</span><em>Move=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GenAtom"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GenAtom" title="Permalink to this definition">¶</a></dt>
1822<dd><p>Generates the equivalent positions for a specified coordinate and space group</p>
1823<table class="docutils field-list" frame="void" rules="none">
1824<col class="field-name" />
1825<col class="field-body" />
1826<tbody valign="top">
1827<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1828<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
1829<li><strong>SGData</strong> &#8211; from <a class="reference internal" href="#GSASIIspc.SpcGroup" title="GSASIIspc.SpcGroup"><tt class="xref py py-func docutils literal"><span class="pre">SpcGroup()</span></tt></a></li>
1830<li><strong>All</strong> &#8211; True return all equivalent positions including duplicates;
1831False return only unique positions</li>
1832<li><strong>Uij</strong> &#8211; [U11,U22,U33,U12,U13,U23] or [] if no Uij</li>
1833<li><strong>Move</strong> &#8211; True move generated atom positions to be inside cell
1834False do not move atoms</li>
1835</ul>
1836</td>
1837</tr>
1838<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>[[XYZEquiv],Idup,[UijEquiv]]</p>
1839<ul class="simple">
1840<li>[XYZEquiv] is list of equivalent positions (XYZ is first entry)</li>
1841<li>Idup = [-][C]SS where SS is the symmetry operator number (1-24), C (if not 0,0,0)</li>
1842<li>is centering operator number (1-4) and - is for inversion
1843Cell = unit cell translations needed to put new positions inside cell
1844[UijEquiv] - equivalent Uij; absent if no Uij given</li>
1845</ul>
1846</p>
1847</td>
1848</tr>
1849</tbody>
1850</table>
1851</dd></dl>
1852
1853<dl class="function">
1854<dt id="GSASIIspc.GenHKLf">
1855<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GenHKLf</tt><big>(</big><em>HKL</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GenHKLf"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GenHKLf" title="Permalink to this definition">¶</a></dt>
1856<dd><p>Uses old GSAS Fortran routine genhkl.for</p>
1857<table class="docutils field-list" frame="void" rules="none">
1858<col class="field-name" />
1859<col class="field-body" />
1860<tbody valign="top">
1861<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1862<li><strong>HKL</strong> &#8211; [h,k,l] must be integral values for genhkl.for to work</li>
1863<li><strong>SGData</strong> &#8211; space group data obtained from SpcGroup</li>
1864</ul>
1865</td>
1866</tr>
1867<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>iabsnt,mulp,Uniq,phi</p>
1868<ul class="simple">
1869<li>iabsnt = True if reflection is forbidden by symmetry</li>
1870<li>mulp = reflection multiplicity including Friedel pairs</li>
1871<li>Uniq = numpy array of equivalent hkl in descending order of h,k,l</li>
1872<li>phi = phase offset for each equivalent h,k,l</li>
1873</ul>
1874</p>
1875</td>
1876</tr>
1877</tbody>
1878</table>
1879</dd></dl>
1880
1881<dl class="function">
1882<dt id="GSASIIspc.GetCSuinel">
1883<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GetCSuinel</tt><big>(</big><em>siteSym</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GetCSuinel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GetCSuinel" title="Permalink to this definition">¶</a></dt>
1884<dd><p>returns Uij terms, multipliers, GUI flags &amp; Uiso2Uij multipliers</p>
1885</dd></dl>
1886
1887<dl class="function">
1888<dt id="GSASIIspc.GetCSxinel">
1889<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GetCSxinel</tt><big>(</big><em>siteSym</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GetCSxinel"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GetCSxinel" title="Permalink to this definition">¶</a></dt>
1890<dd><p>Needs a doc string</p>
1891</dd></dl>
1892
1893<dl class="function">
1894<dt id="GSASIIspc.GetKNsym">
1895<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GetKNsym</tt><big>(</big><em>key</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GetKNsym"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GetKNsym" title="Permalink to this definition">¶</a></dt>
1896<dd><p>Needs a doc string</p>
1897</dd></dl>
1898
1899<dl class="function">
1900<dt id="GSASIIspc.GetNXUPQsym">
1901<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GetNXUPQsym</tt><big>(</big><em>siteSym</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GetNXUPQsym"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GetNXUPQsym" title="Permalink to this definition">¶</a></dt>
1902<dd><p>The codes XUPQ are for lookup of symmetry constraints for position(X), thermal parm(U) &amp; magnetic moments
1903(P&amp;Q-not used in GSAS-II)</p>
1904</dd></dl>
1905
1906<dl class="function">
1907<dt id="GSASIIspc.GetOprPtrName">
1908<tt class="descclassname">GSASIIspc.</tt><tt class="descname">GetOprPtrName</tt><big>(</big><em>key</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#GetOprPtrName"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.GetOprPtrName" title="Permalink to this definition">¶</a></dt>
1909<dd><p>Needs a doc string</p>
1910</dd></dl>
1911
1912<dl class="function">
1913<dt id="GSASIIspc.HStrainNames">
1914<tt class="descclassname">GSASIIspc.</tt><tt class="descname">HStrainNames</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#HStrainNames"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.HStrainNames" title="Permalink to this definition">¶</a></dt>
1915<dd><p>Needs a doc string</p>
1916</dd></dl>
1917
1918<dl class="function">
1919<dt id="GSASIIspc.Latt2text">
1920<tt class="descclassname">GSASIIspc.</tt><tt class="descname">Latt2text</tt><big>(</big><em>Latt</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#Latt2text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.Latt2text" title="Permalink to this definition">¶</a></dt>
1921<dd><p>From lattice type (&#8216;P&#8217;,A&#8217;, etc.) returns &#8216;;&#8217; delimited cell centering vectors</p>
1922</dd></dl>
1923
1924<dl class="function">
1925<dt id="GSASIIspc.MT2text">
1926<tt class="descclassname">GSASIIspc.</tt><tt class="descname">MT2text</tt><big>(</big><em>Opr</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#MT2text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.MT2text" title="Permalink to this definition">¶</a></dt>
1927<dd><p>From space group matrix/translation operator returns text version</p>
1928</dd></dl>
1929
1930<dl class="function">
1931<dt id="GSASIIspc.MoveToUnitCell">
1932<tt class="descclassname">GSASIIspc.</tt><tt class="descname">MoveToUnitCell</tt><big>(</big><em>xyz</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#MoveToUnitCell"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.MoveToUnitCell" title="Permalink to this definition">¶</a></dt>
1933<dd><p>Translates a set of coordinates so that all values are &gt;=0 and &lt; 1</p>
1934<table class="docutils field-list" frame="void" rules="none">
1935<col class="field-name" />
1936<col class="field-body" />
1937<tbody valign="top">
1938<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>xyz</strong> &#8211; a list or numpy array of fractional coordinates</td>
1939</tr>
1940<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">XYZ - numpy array of new coordinates now 0 or greater and less than 1</td>
1941</tr>
1942</tbody>
1943</table>
1944</dd></dl>
1945
1946<dl class="function">
1947<dt id="GSASIIspc.Muiso2Shkl">
1948<tt class="descclassname">GSASIIspc.</tt><tt class="descname">Muiso2Shkl</tt><big>(</big><em>muiso</em>, <em>SGData</em>, <em>cell</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#Muiso2Shkl"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.Muiso2Shkl" title="Permalink to this definition">¶</a></dt>
1949<dd><p>this is to convert isotropic mustrain to generalized Shkls</p>
1950</dd></dl>
1951
1952<dl class="function">
1953<dt id="GSASIIspc.MustrainCoeff">
1954<tt class="descclassname">GSASIIspc.</tt><tt class="descname">MustrainCoeff</tt><big>(</big><em>HKL</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#MustrainCoeff"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.MustrainCoeff" title="Permalink to this definition">¶</a></dt>
1955<dd><p>Needs a doc string</p>
1956</dd></dl>
1957
1958<dl class="function">
1959<dt id="GSASIIspc.MustrainNames">
1960<tt class="descclassname">GSASIIspc.</tt><tt class="descname">MustrainNames</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#MustrainNames"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.MustrainNames" title="Permalink to this definition">¶</a></dt>
1961<dd><p>Needs a doc string</p>
1962</dd></dl>
1963
1964<dl class="function">
1965<dt id="GSASIIspc.Opposite">
1966<tt class="descclassname">GSASIIspc.</tt><tt class="descname">Opposite</tt><big>(</big><em>XYZ</em>, <em>toler=0.0002</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#Opposite"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.Opposite" title="Permalink to this definition">¶</a></dt>
1967<dd><dl class="docutils">
1968<dt>Gives opposite corner, edge or face of unit cell for position within tolerance. </dt>
1969<dd>Result may be just outside the cell within tolerance</dd>
1970</dl>
1971<table class="docutils field-list" frame="void" rules="none">
1972<col class="field-name" />
1973<col class="field-body" />
1974<tbody valign="top">
1975<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1976<li><strong>XYZ</strong> &#8211; 0 &gt;= np.array[x,y,z] &gt; 1 as by MoveToUnitCell</li>
1977<li><strong>toler</strong> &#8211; unit cell fraction tolerance making opposite</li>
1978</ul>
1979</td>
1980</tr>
1981<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">XYZ: dict of opposite positions; key=unit cell &amp; always contains XYZ</p>
1982</td>
1983</tr>
1984</tbody>
1985</table>
1986</dd></dl>
1987
1988<dl class="function">
1989<dt id="GSASIIspc.SGErrors">
1990<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SGErrors</tt><big>(</big><em>IErr</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SGErrors"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SGErrors" title="Permalink to this definition">¶</a></dt>
1991<dd><p>Interprets the error message code from SpcGroup. Used in SpaceGroup.</p>
1992<table class="docutils field-list" frame="void" rules="none">
1993<col class="field-name" />
1994<col class="field-body" />
1995<tbody valign="top">
1996<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>IErr</strong> &#8211; see SGError in <a class="reference internal" href="#GSASIIspc.SpcGroup" title="GSASIIspc.SpcGroup"><tt class="xref py py-func docutils literal"><span class="pre">SpcGroup()</span></tt></a></td>
1997</tr>
1998<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">ErrString - a string with the error message or &#8220;Unknown error&#8221;</td>
1999</tr>
2000</tbody>
2001</table>
2002</dd></dl>
2003
2004<dl class="function">
2005<dt id="GSASIIspc.SGPrint">
2006<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SGPrint</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SGPrint"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SGPrint" title="Permalink to this definition">¶</a></dt>
2007<dd><p>Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup</p>
2008<table class="docutils field-list" frame="void" rules="none">
2009<col class="field-name" />
2010<col class="field-body" />
2011<tbody valign="top">
2012<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGData</strong> &#8211; from <a class="reference internal" href="#GSASIIspc.SpcGroup" title="GSASIIspc.SpcGroup"><tt class="xref py py-func docutils literal"><span class="pre">SpcGroup()</span></tt></a></td>
2013</tr>
2014<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">SGText - list of strings with the space group details
2015SGTable - list of strings for each of the operations</td>
2016</tr>
2017</tbody>
2018</table>
2019</dd></dl>
2020
2021<dl class="function">
2022<dt id="GSASIIspc.SGProd">
2023<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SGProd</tt><big>(</big><em>OpA</em>, <em>OpB</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SGProd"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SGProd" title="Permalink to this definition">¶</a></dt>
2024<dd><dl class="docutils">
2025<dt>Form space group operator product. OpA &amp; OpB are [M,V] pairs; </dt>
2026<dd>both must be of same dimension (3 or 4). Returns [M,V] pair</dd>
2027</dl>
2028</dd></dl>
2029
2030<dl class="function">
2031<dt id="GSASIIspc.SGPtGroup">
2032<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SGPtGroup</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SGPtGroup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SGPtGroup" title="Permalink to this definition">¶</a></dt>
2033<dd><p>Determine point group of the space group - done after space group symbol has
2034been evaluated by SpcGroup. Only short symbols are allowed</p>
2035<table class="docutils field-list" frame="void" rules="none">
2036<col class="field-name" />
2037<col class="field-body" />
2038<tbody valign="top">
2039<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGData</strong> &#8211; from :func SpcGroup</td>
2040</tr>
2041<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">SSGPtGrp &amp; SSGKl (only defaults for Mono &amp; Ortho)</td>
2042</tr>
2043</tbody>
2044</table>
2045</dd></dl>
2046
2047<dl class="function">
2048<dt id="GSASIIspc.SGpolar">
2049<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SGpolar</tt><big>(</big><em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SGpolar"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SGpolar" title="Permalink to this definition">¶</a></dt>
2050<dd><p>Determine identity of polar axes if any</p>
2051</dd></dl>
2052
2053<dl class="function">
2054<dt id="GSASIIspc.SSGModCheck">
2055<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSGModCheck</tt><big>(</big><em>Vec</em>, <em>modSymb</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSGModCheck"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSGModCheck" title="Permalink to this definition">¶</a></dt>
2056<dd><p>Checks modulation vector compatibility with supersymmetry space group symbol.
2057Superspace group symbol takes precidence &amp; the vector will be modified accordingly</p>
2058</dd></dl>
2059
2060<dl class="function">
2061<dt id="GSASIIspc.SSGPrint">
2062<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSGPrint</tt><big>(</big><em>SGData</em>, <em>SSGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSGPrint"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSGPrint" title="Permalink to this definition">¶</a></dt>
2063<dd><p>Print the output of SSpcGroup in a nicely formatted way. Used in SSpaceGroup</p>
2064<table class="docutils field-list" frame="void" rules="none">
2065<col class="field-name" />
2066<col class="field-body" />
2067<tbody valign="top">
2068<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2069<li><strong>SGData</strong> &#8211; space group data structure as defined in SpcGroup above.</li>
2070<li><strong>SSGData</strong> &#8211; from <a class="reference internal" href="#GSASIIspc.SSpcGroup" title="GSASIIspc.SSpcGroup"><tt class="xref py py-func docutils literal"><span class="pre">SSpcGroup()</span></tt></a></li>
2071</ul>
2072</td>
2073</tr>
2074<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">SSGText - list of strings with the superspace group details
2075SGTable - list of strings for each of the operations</p>
2076</td>
2077</tr>
2078</tbody>
2079</table>
2080</dd></dl>
2081
2082<dl class="function">
2083<dt id="GSASIIspc.SSLatt2text">
2084<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSLatt2text</tt><big>(</big><em>SSGCen</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSLatt2text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSLatt2text" title="Permalink to this definition">¶</a></dt>
2085<dd><p>Lattice centering vectors to text</p>
2086</dd></dl>
2087
2088<dl class="function">
2089<dt id="GSASIIspc.SSMT2text">
2090<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSMT2text</tt><big>(</big><em>Opr</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSMT2text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSMT2text" title="Permalink to this definition">¶</a></dt>
2091<dd><p>From superspace group matrix/translation operator returns text version</p>
2092</dd></dl>
2093
2094<dl class="function">
2095<dt id="GSASIIspc.SSpaceGroup">
2096<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSpaceGroup</tt><big>(</big><em>SGSymbol</em>, <em>SSymbol</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSpaceGroup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSpaceGroup" title="Permalink to this definition">¶</a></dt>
2097<dd><p>Print the output of SSpcGroup in a nicely formatted way.</p>
2098<table class="docutils field-list" frame="void" rules="none">
2099<col class="field-name" />
2100<col class="field-body" />
2101<tbody valign="top">
2102<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2103<li><strong>SGSymbol</strong> &#8211; space group symbol with spaces between axial fields.</li>
2104<li><strong>SSymbol</strong> &#8211; superspace group symbol extension (string).</li>
2105</ul>
2106</td>
2107</tr>
2108<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">nothing</p>
2109</td>
2110</tr>
2111</tbody>
2112</table>
2113</dd></dl>
2114
2115<dl class="function">
2116<dt id="GSASIIspc.SSpcGroup">
2117<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SSpcGroup</tt><big>(</big><em>SGData</em>, <em>SSymbol</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SSpcGroup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SSpcGroup" title="Permalink to this definition">¶</a></dt>
2118<dd><p>Determines supersymmetry information from superspace group name; currently only for (3+1) superlattices</p>
2119<table class="docutils field-list" frame="void" rules="none">
2120<col class="field-name" />
2121<col class="field-body" />
2122<tbody valign="top">
2123<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2124<li><strong>SGData</strong> &#8211; space group data structure as defined in SpcGroup above (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>SGData</em></a>).</li>
2125<li><strong>SSymbol</strong> &#8211; superspace group symbol extension (string) defining modulation direction &amp; generator info.</li>
2126</ul>
2127</td>
2128</tr>
2129<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>(SSGError,SSGData)</p>
2130<ul>
2131<li><p class="first">SGError = 0 for no errors; &gt;0 for errors (see SGErrors below for details)</p>
2132</li>
2133<li><p class="first">SSGData - is a dict (see <a class="reference internal" href="GSASIIobj.html#ssgdata-table"><em>Superspace Group object</em></a>) with entries:</p>
2134<blockquote>
2135<div><ul class="simple">
2136<li>&#8216;SSpGrp&#8217;: superspace group symbol extension to space group symbol, accidental spaces removed</li>
2137<li>&#8216;SSGCen&#8217;: 4D cell centering vectors [0,0,0,0] at least</li>
2138<li>&#8216;SSGOps&#8217;: 4D symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2139</ul>
2140</div></blockquote>
2141</li>
2142</ul>
2143</p>
2144</td>
2145</tr>
2146</tbody>
2147</table>
2148</dd></dl>
2149
2150<dl class="function">
2151<dt id="GSASIIspc.SpaceGroup">
2152<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SpaceGroup</tt><big>(</big><em>SGSymbol</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SpaceGroup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SpaceGroup" title="Permalink to this definition">¶</a></dt>
2153<dd><p>Print the output of SpcGroup in a nicely formatted way.</p>
2154<table class="docutils field-list" frame="void" rules="none">
2155<col class="field-name" />
2156<col class="field-body" />
2157<tbody valign="top">
2158<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGSymbol</strong> &#8211; space group symbol (string) with spaces between axial fields</td>
2159</tr>
2160<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">nothing</td>
2161</tr>
2162</tbody>
2163</table>
2164</dd></dl>
2165
2166<dl class="function">
2167<dt id="GSASIIspc.SpcGroup">
2168<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SpcGroup</tt><big>(</big><em>SGSymbol</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SpcGroup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SpcGroup" title="Permalink to this definition">¶</a></dt>
2169<dd><p>Determines cell and symmetry information from a short H-M space group name</p>
2170<table class="docutils field-list" frame="void" rules="none">
2171<col class="field-name" />
2172<col class="field-body" />
2173<tbody valign="top">
2174<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGSymbol</strong> &#8211; space group symbol (string) with spaces between axial fields</td>
2175</tr>
2176<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(SGError,SGData)<ul>
2177<li>SGError = 0 for no errors; &gt;0 for errors (see SGErrors below for details)</li>
2178<li>SGData - is a dict (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>) with entries:<blockquote>
2179<div><ul>
2180<li>&#8216;SpGrp&#8217;: space group symbol, slightly cleaned up</li>
2181<li>&#8216;SGLaue&#8217;:  one of &#8216;-1&#8217;, &#8216;2/m&#8217;, &#8216;mmm&#8217;, &#8216;4/m&#8217;, &#8216;4/mmm&#8217;, &#8216;3R&#8217;,
2182&#8216;3mR&#8217;, &#8216;3&#8217;, &#8216;3m1&#8217;, &#8216;31m&#8217;, &#8216;6/m&#8217;, &#8216;6/mmm&#8217;, &#8216;m3&#8217;, &#8216;m3m&#8217;</li>
2183<li>&#8216;SGInv&#8217;: boolean; True if centrosymmetric, False if not</li>
2184<li>&#8216;SGLatt&#8217;: one of &#8216;P&#8217;, &#8216;A&#8217;, &#8216;B&#8217;, &#8216;C&#8217;, &#8216;I&#8217;, &#8216;F&#8217;, &#8216;R&#8217;</li>
2185<li>&#8216;SGUniq&#8217;: one of &#8216;a&#8217;, &#8216;b&#8217;, &#8216;c&#8217; if monoclinic, &#8216;&#8217; otherwise</li>
2186<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
2187<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2188<li>&#8216;SGSys&#8217;: one of &#8216;triclinic&#8217;, &#8216;monoclinic&#8217;, &#8216;orthorhombic&#8217;,
2189&#8216;tetragonal&#8217;, &#8216;rhombohedral&#8217;, &#8216;trigonal&#8217;, &#8216;hexagonal&#8217;, &#8216;cubic&#8217;</li>
2190<li>&#8216;SGPolax&#8217;: one of &#8216; &#8216;, &#8216;x&#8217;, &#8216;y&#8217;, &#8216;x y&#8217;, &#8216;z&#8217;, &#8216;x z&#8217;, &#8216;y z&#8217;,
2191&#8216;xyz&#8217;, &#8216;111&#8217; for arbitrary axes</li>
2192<li><dl class="first docutils">
2193<dt>&#8216;SGPtGrp&#8217;: one of 32 point group symbols (with some permutations), which</dt>
2194<dd>is filled by SGPtGroup, is external (KE) part of supersymmetry point group</dd>
2195</dl>
2196</li>
2197<li><dl class="first docutils">
2198<dt>&#8216;SSGKl&#8217;: default internal (Kl) part of supersymmetry point group; modified </dt>
2199<dd>in supersymmetry stuff depending on chosen modulation vector for Mono &amp; Ortho</dd>
2200</dl>
2201</li>
2202</ul>
2203</div></blockquote>
2204</li>
2205</ul>
2206</td>
2207</tr>
2208</tbody>
2209</table>
2210</dd></dl>
2211
2212<dl class="function">
2213<dt id="GSASIIspc.StandardizeSpcName">
2214<tt class="descclassname">GSASIIspc.</tt><tt class="descname">StandardizeSpcName</tt><big>(</big><em>spcgroup</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#StandardizeSpcName"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.StandardizeSpcName" title="Permalink to this definition">¶</a></dt>
2215<dd><p>Accept a spacegroup name where spaces may have not been used
2216in the names according to the GSAS convention (spaces between symmetry
2217for each axis) and return the space group name as used in GSAS</p>
2218</dd></dl>
2219
2220<dl class="function">
2221<dt id="GSASIIspc.StringOpsProd">
2222<tt class="descclassname">GSASIIspc.</tt><tt class="descname">StringOpsProd</tt><big>(</big><em>A</em>, <em>B</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#StringOpsProd"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.StringOpsProd" title="Permalink to this definition">¶</a></dt>
2223<dd><p>Find A*B where A &amp; B are in strings &#8216;-&#8216; + &#8216;100*c+n&#8217; + &#8216;+ijk&#8217;
2224where &#8216;-&#8216; indicates inversion, c(&gt;0) is the cell centering operator,
2225n is operator number from SgOps and ijk are unit cell translations (each may be &lt;0).
2226Should return resultant string - C. SGData - dictionary using entries:</p>
2227<blockquote>
2228<div><ul class="simple">
2229<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
2230<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2231</ul>
2232</div></blockquote>
2233</dd></dl>
2234
2235<dl class="function">
2236<dt id="GSASIIspc.SytSym">
2237<tt class="descclassname">GSASIIspc.</tt><tt class="descname">SytSym</tt><big>(</big><em>XYZ</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#SytSym"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.SytSym" title="Permalink to this definition">¶</a></dt>
2238<dd><p>Generates the number of equivalent positions and a site symmetry code for a specified coordinate and space group</p>
2239<table class="docutils field-list" frame="void" rules="none">
2240<col class="field-name" />
2241<col class="field-body" />
2242<tbody valign="top">
2243<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2244<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
2245<li><strong>SGData</strong> &#8211; from SpcGroup</li>
2246</ul>
2247</td>
2248</tr>
2249<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first">a two element tuple:</p>
2250<ul class="last simple">
2251<li>The 1st element is a code for the site symmetry (see GetKNsym)</li>
2252<li>The 2nd element is the site multiplicity</li>
2253</ul>
2254</td>
2255</tr>
2256</tbody>
2257</table>
2258</dd></dl>
2259
2260<dl class="data">
2261<dt id="GSASIIspc.selftestlist">
2262<tt class="descclassname">GSASIIspc.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x108fa1320&gt;, &lt;function test1 at 0x108fa1398&gt;, &lt;function test2 at 0x108fa1410&gt;, &lt;function test3 at 0x108fa1488&gt;]</em><a class="headerlink" href="#GSASIIspc.selftestlist" title="Permalink to this definition">¶</a></dt>
2263<dd><p>Defines a list of self-tests</p>
2264</dd></dl>
2265
2266<dl class="data">
2267<dt id="GSASIIspc.spglist">
2268<tt class="descclassname">GSASIIspc.</tt><tt class="descname">spglist</tt><em class="property"> = {'P6/mmm': ('P 3', 'P 31', 'P 32', 'P -3', 'P 3 1 2', 'P 3 2 1', 'P 31 1 2', 'P 31 2 1', 'P 32 1 2', 'P 32 2 1', 'P 3 m 1', 'P 3 1 m', 'P 3 c 1', 'P 3 1 c', 'P -3 1 m', 'P -3 1 c', 'P -3 m 1', 'P -3 c 1', 'P 6', 'P 61', 'P 65', 'P 62', 'P 64', 'P 63', 'P -6', 'P 6/m', 'P 63/m', 'P 6 2 2', 'P 61 2 2', 'P 65 2 2', 'P 62 2 2', 'P 64 2 2', 'P 63 2 2', 'P 6 m m', 'P 6 c c', 'P 63 c m', 'P 63 m c', 'P -6 m 2', 'P -6 c 2', 'P -6 2 m', 'P -6 2 c', 'P 6/m m m', 'P 6/m c c', 'P 63/m c m', 'P 63/m m c'), 'P1': ('P 1', 'P -1'), 'Immm': ('I 2 2 2', 'I 21 21 21', 'I m m 2', 'I m 2 m', 'I 2 m m', 'I b a 2', 'I 2 c b', 'I c 2 a', 'I m a 2', 'I 2 m b', 'I c 2 m', 'I m 2 a', 'I b m 2', 'I 2 c m', 'I m m m', 'I b a m', 'I m c b', 'I c m a', 'I b c a', 'I c a b', 'I m m a', 'I b m m ', 'I m c m', 'I m a m', 'I m m b', 'I c m m'), 'Pm3m': ('P 2 3', 'P 21 3', 'P m 3', 'P n 3', 'P a 3', 'P 4 3 2', 'P 42 3 2', 'P 43 3 2', 'P 41 3 2', 'P -4 3 m', 'P -4 3 n', 'P m 3 m', 'P n 3 n', 'P m 3 n', 'P n 3 m'), 'Pmmm': ('P 2 2 2', 'P 2 2 21', 'P 21 2 2', 'P 2 21 2', 'P 21 21 2', 'P 2 21 21', 'P 21 2 21', 'P 21 21 21', 'P m m 2', 'P 2 m m', 'P m 2 m', 'P m c 21', 'P 21 m a', 'P b 21 m', 'P m 21 b', 'P c m 21', 'P 21 a m', 'P c c 2', 'P 2 a a', 'P b 2 b', 'P m a 2', 'P 2 m b', 'P c 2 m', 'P m 2 a', 'P b m 2', 'P 2 c m', 'P c a 21', 'P 21 a b', 'P c 21 b', 'P b 21 a', 'P b c 21', 'P 21 c a', 'P n c 2', 'P 2 n a', 'P b 2 n', 'P n 2 b', 'P c n 2', 'P 2 a n', 'P m n 21', 'P 21 m n', 'P n 21 m', 'P m 21 n', 'P n m 21', 'P 21 n m', 'P b a 2', 'P 2 c b', 'P c 2 a', 'P n a 21', 'P 21 n b', 'P c 21 n', 'P n 21 a', 'P b n 21', 'P 21 c n', 'P n n 2', 'P 2 n n', 'P n 2 n', 'P m m m', 'P n n n', 'P c c m', 'P m a a', 'P b m b', 'P b a n', 'P n c b', 'P c n a', 'P m m a', 'P b m m', 'P m c m', 'P m a m', 'P m m b', 'P c m m', 'P n n a', 'P b n n', 'P n c n', 'P n a n', 'P n n b', 'P c n n', 'P m n a', 'P b m n', 'P n c m', 'P m a n', 'P n m b', 'P c n m', 'P c c a', 'P b a a', 'P b c b', 'P b a b', 'P c c b', 'P c a a', 'P b a m', 'P m c b', 'P c m a', 'P c c n', 'P n a a', 'P b n b', 'P b c m', 'P m c a', 'P b m a', 'P c m b', 'P c a m', 'P m a b', 'P n n m', 'P m n n', 'P n m n', 'P m m n', 'P n m m', 'P m n m', 'P b c n', 'P n c a', 'P b n a', 'P c n b', 'P c a n', 'P n a b', 'P b c a', 'P c a b', 'P n m a', 'P b n m', 'P m c n', 'P n a m', 'P m n b', 'P c m n'), 'P4/mmm': ('P 4', 'P 41', 'P 42', 'P 43', 'P -4', 'P 4/m', 'P 42/m', 'P 4/n', 'P 42/n', 'P 4 2 2', 'P 4 21 2', 'P 41 2 2', 'P 41 21 2', 'P 42 2 2', 'P 42 21 2', 'P 43 2 2', 'P 43 21 2', 'P 4 m m', 'P 4 b m', 'P 42 c m', 'P 42 n m', 'P 4 c c', 'P 4 n c', 'P 42 m c', 'P 42 b c', 'P -4 2 m', 'P -4 2 c', 'P -4 21 m', 'P -4 21 c', 'P -4 m 2', 'P -4 c 2', 'P -4 b 2', 'P -4 n 2', 'P 4/m m m', 'P 4/m c c', 'P 4/n b m', 'P 4/n n c', 'P 4/m b m', 'P 4/m n c', 'P 4/n m m', 'P 4/n c c', 'P 42/m m c', 'P 42/m c m', 'P 42/n b c', 'P 42/n n m', 'P 42/m b c', 'P 42/m n m', 'P 42/n m c', 'P 42/n c m'), 'I4/mmm': ('I 4', 'I 41', 'I -4', 'I 4/m', 'I 41/a', 'I 4 2 2', 'I 41 2 2', 'I 4 m m', 'I 4 c m', 'I 41 m d', 'I 41 c d', 'I -4 m 2', 'I -4 c 2', 'I -4 2 m', 'I -4 2 d', 'I 4/m m m', 'I 4/m c m', 'I 41/a m d', 'I 41/a c d'), 'P2/m': ('P 2', 'P 21', 'P m', 'P a', 'P c', 'P n', 'P 2/m', 'P 21/m', 'P 2/c', 'P 2/a', 'P 2/n', 'P 21/c', 'P 21/a', 'P 21/n'), 'Fm3m': ('F 2 3', 'F m -3', 'F d -3', 'F 4 3 2', 'F 41 3 2', 'F -4 3 m', 'F -4 3 c', 'F m -3 m', 'F m 3 m', 'F m -3 c', 'F d -3 m', 'F d -3 c'), 'Fmmm': ('F 2 2 2', 'F m m m', 'F d d d', 'F m m 2', 'F m 2 m', 'F 2 m m', 'F d d 2', 'F d 2 d', 'F 2 d d'), 'Im3m': ('I 2 3', 'I 21 3', 'I m -3', 'I a -3', 'I 4 3 2', 'I 41 3 2', 'I -4 3 m', 'I -4 3 d', 'I m -3 m', 'I m 3 m', 'I a -3 d'), 'Cmmm': ('C 2 2 21', 'C 2 2 2', 'C m m 2', 'C m c 21', 'C c m 21', 'C c c 2', 'C m 2 m', 'C 2 m m', 'C m 2 a', 'C 2 m b', 'C c 2 m', 'C 2 c m', 'C c 2 a', 'C 2 c b', 'C m c m', 'C m c a', 'C c m b', 'C m m m', 'C c c m', 'C m m a', 'C m m b', 'C c c a', 'C c c b'), 'C2/m': ('C 2', 'C m', 'C c', 'C n', 'C 2/m', 'C 2/c', 'C 2/n'), 'R3-H': ('R 3', 'R -3', 'R 3 2', 'R 3 m', 'R 3 c', 'R -3 m', 'R -3 c')}</em><a class="headerlink" href="#GSASIIspc.spglist" title="Permalink to this definition">¶</a></dt>
2269<dd><p>A dictionary of space groups as ordered and named in the pre-2002 International
2270Tables Volume A, except that spaces are used following the GSAS convention to
2271separate the different crystallographic directions.
2272Note that the symmetry codes here will recognize many non-standard space group
2273symbols with different settings. They are ordered by Laue group</p>
2274</dd></dl>
2275
2276<dl class="function">
2277<dt id="GSASIIspc.splitSSsym">
2278<tt class="descclassname">GSASIIspc.</tt><tt class="descname">splitSSsym</tt><big>(</big><em>SSymbol</em><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#splitSSsym"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.splitSSsym" title="Permalink to this definition">¶</a></dt>
2279<dd><p>Splits supersymmetry symbol into two lists of strings</p>
2280</dd></dl>
2281
2282<dl class="data">
2283<dt id="GSASIIspc.ssdict">
2284<tt class="descclassname">GSASIIspc.</tt><tt class="descname">ssdict</tt><em class="property"> = {'F m 2 m': ['(0b0)', '(0b0)0ss', '(0b0)ss0', '(0b0)s0s', '(0b1)', '(0b1)s0s', '(0b1)0ss', '(1b0)', '(1b0)s0s', '(1b0)ss0', '(00g)', '(00g)s00', '(01g)', '(01g)s00', '(a00)', '(a00)00s', '(a10)', '(a10)00s'], 'P m 2 m': ['(0b0)', '(0b0)ss0', '(0b0)0ss', '(0b0)s0s', '(0b1/2)', '(0b1/2)ss0', '(1/2b0)', '(1/2b0)0ss', '(1/2b1/2)', '(00g)', '(00g)s00', '(1/20g)', '(01/2g)', '(01/2g)s00', '(1/21/2g)', '(a00)', '(a00)0s0', '(a01/2)', '(a01/2)0s0', '(a1/20)', '(a1/21/2)'], 'P n n a': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s', '(a1/21/2)', '(1/2b1/2)'], 'P m 2 a': ['(0b0)', '(0b0)s0s', '(0b0)ss0', '(0b0)0ss', '(0b1/2)', '(0b1/2)s0s', '(01/2g)', '(01/2g)s00', '(a1/20)', '(a00)', '(00g)', '(00g)0s0', '(a01/2)', '(a1/21/2)'], 'P n n m': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s'], 'B b a 2': ['(0b0)', '(0b1)', '(00g)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(a00)', '(a00)0s0'], 'P c m a': ['(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s', '(a00)', '(a00)0s0', '(a1/20)', '(00g)', '(00g)0s0', '(01/2g)'], 'P c m b': ['(0b0)', '(0b0)s00', '(00g)', '(00g)0s0', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(1/2b0)', '(1/20g)', '(1/20g)0s0'], 'I 41 c d': ['(00g)', '(00g)ss0'], 'P 4 b m': ['(00g)', '(00g)ss0', '(00g)0ss', '(00g)s0s', '(1/21/2g)qq0', '(1/21/2g)qqs'], 'P c m n': ['(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P 4/n m m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s'], 'A 21 a m': ['(a00)', '(a00)s0s', '(a01)', '(a01)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'C c c a': ['(00g)', '(00g)s00', '(10g)', '(01g)', '(10g)s00', '(01g)s00', '(a00)', '(a00)s00', '(a00)ss0', '(a00)0s0', '(0b0)', '(0b0)s00', '(0b0)ss0', '(0b0)0s0'], 'C c c b': ['(00g)', '(00g)ss0', '(01g)', '(10g)', '(01g)s00', '(10g)s00', '(0b0)', '(0b0)s00', '(0b0)ss0', '(0b0)0s0', '(a00)', '(a00)s00', '(a00)ss0', '(a00)0s0'], 'I 41 m d': ['(00g)', '(00g)ss0'], 'C c c m': ['(00g)', '(00g)s00', '(10g)', '(10g)s00', '(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)s00'], 'F 2 d d': ['(a00)', '(a00)s0s', '(a00)ss0', '(00g)', '(0b0)'], 'P m a b': ['(a00)', '(a00)00s', '(0b0)', '(0b0)s00', '(00g)', '(00g)0s0', '(00g)s0s', '(00g)s00', '(a01/2)', '(0b1/2)', '(0b1/2)s00'], 'P n n 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(1/21/2g)qq0', '(a00)', '(a1/21/2)0q0', '(a1/21/2)00q', '(0b0)', '(1/2b1/2)q00', '(1/2b1/2)00q'], 'B b 2 b': ['(0b0)', '(0b0)0ss', '(0b0)ss0', '(0b1)', '(0b1)0ss', '(0b1)ss0', '(1b0)', '(1b0)0ss', '(1b0)ss0', '(a00)', '(a00)00s', '(00g)', '(00g)s00'], 'B b a b': ['(0b0)', '(0b0)s00', '(1b0)', '(0b1)', '(1b0)s00', '(0b1)s00', '(a00)', '(a00)s00', '(a00)ss0', '(a00)0s0', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0'], 'P -3': ['(00g)', '(1/31/3g)'], 'P -1': ['(abg)'], 'P -6': ['(00g)'], 'C c c 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(10g)', '(10g)s0s', '(10g)0ss', '(01g)', '(01g)s0s', '(01g)0ss', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P -4': ['(00g)', '(1/21/2g)'], 'B 2 m b': ['(0b0)', '(1b0)', '(a00)', '(a00)ss0', '(a00)0ss', '(a00)s0s', '(00g)', '(00g)0s0'], 'C m 2 a': ['(00g)', '(00g)s00', '(01g)', '(01g)s00', '(0b0)', '(0b0)0ss', '(0b0)s0s', '(0b0)ss0', '(0b1/2)', '(0b1/2)ss0', '(a00)', '(a00)00s', '(a01/2)'], 'P m c b': ['(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(1/2b0)', '(00g)', '(00g)s00', '(1/20g)'], 'P 63/m m c': ['(00g)', '(00g)00ss'], 'P m c m': ['(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)s00', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(00g)', '(00g)s00', '(1/2b0)', '(1/2b0)00s', '(a1/20)', '(a1/20)00s', '(01/2g)', '(01/2g)s00', '(a01/2)', '(a1/21/2)'], 'C m 2 m': ['(00g)', '(00g)s00', '(10g)', '(10g)s00', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)ss0', '(0b1/2)', '(0b1/2)ss0', '(a00)', '(a00)00s', '(a01/2)'], 'P m c n': ['(00g)', '(00g)s00', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P 21 c a': ['(a00)', '(a00)ss0', '(a1/20)', '(a01/2)', '(00g)', '(00g)0s0', '(1/20g)', '(0b0)', '(0b0)00s', '(0b1/2)'], 'P b n m': ['(00g)', '(00g)s00', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s'], 'P b n b': ['(0b0)', '(0b0)s00', '(0b0)00s', '(a00)', '(a00)00s', '(00g)', '(00g)s00'], 'P 21 c n': ['(a00)', '(a00)ss0', '(a1/21/2)0qq', '(0b0)', '(00g)'], 'P m a n': ['(0b0)', '(0b0)s00', '(a00)', '(a00)0s0', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(0b1/2)', '(0b1/2)s00', '(a01/2)'], 'P n m m': ['(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(00g)', '(00g)0s0', '(1/20g)', '(1/20g)0s0', '(0b0)', '(0b0)00s', '(1/2b0)', '(1/2b0)00s'], 'P n m n': ['(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P n m a': ['(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(0b0)', '(0b0)00s'], 'P n m b': ['(00g)', '(00g)0s0', '(0b0)', '(0b0)00s', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(1/20g)', '(1/20g)0s0', '(1/2b0)'], 'I -4': ['(00g)'], 'P c m m': ['(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)s00', '(00g)', '(00g)0s0', '(0b0)', '(0b0)00s', '(1/2b0)', '(1/2b0)00s', '(1/20g)', '(1/20g)0s0', '(0b1/2)', '(1/2b1/2)'], 'R 3': ['(00g)', '(00g)t'], 'P 21 m n': ['(a00)', '(a00)ss0', '(a01/2)', '(a01/2)ss0', '(0b0)', '(00g)', '(00g)0s0', '(0b1/2)'], 'A c a a': ['(a00)', '(a00)ss0', '(a01)', '(a10)', '(a01)s00', '(a10)s00', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(0b0)', '(0b0)s00', '(0b0)ss0', '(0b0)0s0'], 'A c a m': ['(a00)', '(a00)00s', '(a01)', '(a01)00s', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)00s', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0'], 'P 21 m a': ['(a00)', '(a00)ss0', '(a01/2)', '(a01/2)ss0', '(a1/20)', '(a1/21/2)', '(0b0)', '(0b0)00s', '(1/2b0)', '(00g)', '(00g)0s0', '(01/2g)'], 'I 4/m m m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s'], 'P 21 2 2': ['(a00)', '(a01/2)', '(a1/20)', '(a1/21/2)', '(0b0)', '(0b0)0s0', '(1/2b0)', '(00g)', '(00g)00s', '(1/20g)'], 'C m c 21': ['(00g)', '(00g)s0s', '(10g)', '(10g)s0s', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P 42/m n m': ['(00g)', '(00g)00ss'], 'P 4/n b m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s', '(1/21/2g)', '(1/21/2g)00ss'], 'P 4 m m': ['(00g)', '(00g)ss0', '(00g)0ss', '(00g)s0s', '(1/21/2g)', '(1/21/2g)0ss'], 'R -3 m': ['(00g)', '(00g)0s'], 'R -3 c': ['(00g)'], 'P 21/m': ['(a0g)', '(a0g)0s', '(0b0)', '(0b0)s0', '(1/2b0)', '(0b1/2)'], 'P 21/n': ['(a0g)', '(0b0)', '(1/2b1/2)'], 'P 21/a': ['(a0g)', '(0b0)', '(0b1/2)'], 'P 21/c': ['(a0g)', '(0b0)', '(1/2b0)'], 'I m m 2': ['(00g)', '(00g)ss0', '(00g)s0s', '(00g)0ss', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'B 2 c m': ['(0b0)', '(0b0)00s', '(1b0)', '(1b0)00s', '(a00)', '(a00)ss0', '(a00)0ss', '(a00)s0s', '(a1/20)', '(a1/20)s0s', '(00g)', '(00g)0s0', '(01/2g)'], 'B 2 c b': ['(0b0)', '(1b0)', '(a00)', '(a00)ss0', '(a00)0ss', '(a00)s0s', '(00g)', '(00g)0s0'], 'P c 21 b': ['(0b0)', '(0b0)ss0', '(1/2b0)', '(0b1/2)', '(00g)', '(00g)s00', '(1/20g)', '(a00)', '(a00)00s', '(a01/2)'], 'P c 21 n': ['(0b0)', '(0b0)ss0', '(1/2b1/2)q0q', '(a00)', '(00g)'], 'P 42/m m c': ['(00g)', '(00g)s0s0', '(1/21/2g)'], 'P 65 2 2': ['(00g)'], 'P b 2 b': ['(0b0)', '(0b0)0ss', '(0b0)ss0', '(1/2b0)', '(0b1/2)', '(1/2b1/2)', '(00g)', '(00g)s00', '(1/20g)', '(a00)', '(a00)00s', '(a01/2)'], 'P 42 21 2': ['(00g)', '(00g)q00'], 'P b 2 n': ['(0b0)', '(0b0)ss0', '(0b1/2)', '(a00)', '(00g)', '(00g)s00', '(a01/2)', '(1/21/2g)0ss'], 'B m m 2': ['(0b0)', '(0b0)s00', '(0b1)', '(0b1)s00', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)ss0', '(01/2g)', '(01/2g)s0s', '(a00)', '(a00)0s0', '(a1/20)'], 'P 3 m 1': ['(00g)', '(00g)0s0'], 'P 42/m': ['(00g)', '(1/21/2g)'], 'P m c 21': ['(00g)', '(00g)s0s', '(01/2g)', '(01/2g)s0s', '(1/20g)', '(1/21/2g)', '(a00)', '(a00)0s0', '(a1/20)', '(0b0)', '(0b0)s00', '(0b1/2)'], 'P 42/n': ['(00g)', '(1/21/2g)'], 'A 21 2 2': ['(a00)', '(a10)', '(a01)', '(0b0)', '(0b0)0s0', '(00g)', '(00g)00s'], 'B m m m': ['(0b0)', '(0b0)00s', '(0b0)s0s', '(0b1)', '(0b1)00s', '(0b1)s0s', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(a1/20)', '(a1/20)00s'], 'P -6 2 c': ['(00g)'], 'B m m b': ['(0b0)', '(0b0)s00', '(1b0)', '(1b0)s00', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00'], 'P 2 n n': ['(a00)', '(a00)ss0', '(a00)s0s', '(a1/21/2)0qq', '(0b0)', '(1/2b1/2)q00', '(1/2b1/2)00q', '(00g)', '(1/21/2g)0q0', '(1/21/2g)q00'], 'P 2 n a': ['(a00)', '(a00)s0s', '(a1/20)', '(00g)', '(0b0)', '(0b0)00s', '(01/2g)', '(1/2b1/2)ss0'], 'I 41/a c d': ['(00g)', '(00g)s0s0'], 'A c 2 m': ['(a00)', '(a00)00s', '(a10)', '(a10)00s', '(0b0)', '(0b0)ss0', '(0b0)s0s', '(0b0)0ss', '(1/2b0)', '(1/2b0)0ss', '(00g)', '(00g)s00', '(1/20g)'], 'A c 2 a': ['(a00)', '(a10)', '(0b0)', '(0b0)ss0', '(0b0)s0s', '(0b0)0ss', '(00g)', '(00g)s00'], 'F 2 m m': ['(a00)', '(a00)ss0', '(a00)s0s', '(a00)0ss', '(a10)', '(a10)0ss', '(a10)ss0', '(a01)', '(a01)0ss', '(a01)s0s', '(0b0)', '(0b0)00s', '(1b0)', '(1b0)00s', '(00g)', '(00g)0s0', '(10g)', '(10g)0s0'], 'P 31 1 2': ['(00g)', '(1/31/3g)'], 'P 41 21 2': ['(00g)'], 'P b m 2': ['(00g)', '(00g)s0s', '(00g)ss0', '(00g)0ss', '(1/20g)', '(1/20g)s0s', '(a01/2)', '(a01/2)s00', '(0b1/2)', '(0b0)', '(a00)', '(a00)0s0', '(1/2b0)', '(1/2b1/2)'], 'C 2/m': ['(a0g)', '(a0g)0s', '(0b0)', '(0b0)s0', '(0b1/2)'], 'C 2/n': ['(a0g)', '(0b0)', '(0b0)s0'], 'C 2/c': ['(a0g)', '(0b0)', '(0b0)s0'], 'P 6/m c c': ['(00g)', '(00g)s00s'], 'I c a b': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P 63 m c': ['(00g)', '(00g)0ss'], 'P 2 m b': ['(a00)', '(a00)s0s', '(a00)ss0', '(a00)0ss', '(a01/2)', '(a01/2)s0s', '(1/20g)', '(1/20g)s00', '(1/2b0)', '(0b0)', '(00g)', '(00g)0s0', '(0b1/2)', '(1/2b1/2)'], 'F d 2 d': ['(0b0)', '(0b0)0ss', '(0b0)ss0', '(a00)', '(00g)'], 'I m 2 m': ['(0b0)', '(0b0)s0s', '(0b0)0ss', '(0b0)ss0', '(00g)', '(00g)s00', '(a00)', '(a00)00s'], 'I m 2 a': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P 2 m m': ['(a00)', '(a00)ss0', '(a00)s0s', '(a00)0ss', '(a01/2)', '(a01/2)ss0', '(a1/20)', '(a1/20)s0s', '(a1/21/2)', '(0b0)', '(0b0)00s', '(1/2b0)', '(0b1/2)', '(0b1/2)00s', '(1/2b1/2)', '(00g)', '(00g)0s0', '(01/2g)', '(01/2g)0s0', '(1/20g)', '(1/21/2g)'], 'P b m a': ['(0b0)', '(0b0)00s', '(a00)', '(a00)0s0', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(0b1/2)', '(a01/2)', '(a01/2)0s0'], 'P b m b': ['(0b0)', '(0b0)00s', '(0b0)s00', '(0b1/2)', '(1/2b0)', '(1/2b1/2)', '(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(1/20g)', '(1/20g)0s0', '(a00)', '(a00)00s', '(a00)0s0', '(a00)0ss', '(a01/2)', '(a01/2)0s0'], 'P b m m': ['(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(0b0)', '(0b0)00s', '(a01/2)', '(a01/2)0s0', '(1/20g)', '(1/20g)0s0', '(1/2b0)', '(1/2b0)00s', '(01/2g)', '(1/21/2g)'], 'P b m n': ['(a00)', '(a00)0s0', '(0b0)', '(0b0)s00', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(a01/2)', '(a01/2)0s0', '(0b1/2)'], 'I m a 2': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P c m 21': ['(00g)', '(00g)0ss', '(1/20g)', '(1/20g)0ss', '(01/2g)', '(1/21/2g)', '(0b0)', '(0b0)s00', '(1/2b0)', '(a00)', '(a00)0s0', '(a01/2)'], 'P c a b': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P c': ['(a0g)', '(a1/2g)', '(0b0)', '(1/2b0)'], 'P a': ['(a0g)', '(a1/2g)', '(0b0)', '(0b1/2)'], 'I 4 c m': ['(00g)', '(00g)ss0', '(00g)0ss', '(00g)s0s'], 'I 41/a m d': ['(00g)', '(00g)s0s0'], 'I m a m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P n': ['(a0g)', '(a1/2g)', '(0b0)', '(1/2b1/2)'], 'P m': ['(a0g)', '(a0g)s', '(a1/2g)', '(0b0)', '(1/2b0)', '(0b1/2)'], 'I 4 2 2': ['(00g)', '(00g)q00', '(00g)s00'], 'P 2 21 2': ['(0b0)', '(0b1/2)', '(1/2b0)', '(1/2b1/2)', '(00g)', '(00g)00s', '(1/20g)', '(a00)', '(a00)s00', '(a1/20)'], 'I b a 2': ['(00g)', '(00g)ss0', '(00g)s0s', '(00g)0ss', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P 42/n b c': ['(00g)', '(00g)s0s0', '(1/21/2g)'], 'P 3': ['(00g)', '(00g)t', '(1/31/3g)'], 'P 2': ['(a0g)', '(a1/2g)', '(0b0)', '(0b0)s', '(1/2b0)', '(0b1/2)'], 'P 1': ['(abg)'], 'P 6': ['(00g)', '(00g)h', '(00g)t', '(00g)s'], 'P 4': ['(00g)', '(00g)q', '(00g)s', '(1/21/2g)', '(1/21/2g)q'], 'P 4/m c c': ['(00g)', '(00g)s0s0', '(1/21/2g)'], 'P 63': ['(00g)', '(00g)h'], 'P -3 c 1': ['(00g)'], 'I b a m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P -4 2 m': ['(00g)', '(00g)0ss', '(1/21/2g)', '(1/21/2g)0ss'], 'P -4 2 c': ['(00g)', '(1/21/2g)'], 'B m a b': ['(0b0)', '(0b0)s00', '(1b0)', '(1b0)s00', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s'], 'I 2 2 2': ['(00g)', '(00g)00s', '(a00)', '(a00)s00', '(0b0)', '(0b0)0s0'], 'P c n m': ['(a00)', '(a00)00s', '(00g)', '(00g)s00', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)00s', '(a1/20)', '(a1/20)00s', '(01/2g)'], 'P c n b': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P c n a': ['(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s', '(1/2b1/2)', '(00g)', '(00g)s00', '(01/2g)', '(a00)', '(a00)00s', '(a1/20)'], 'B m a m': ['(0b0)', '(0b0)s00', '(0b0)s0s', '(1b0)', '(1b0)s00', '(1b0)s0s', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(a1/20)', '(a1/20)00s'], 'P 6 2 2': ['(00g)', '(00g)h00', '(00g)t00', '(00g)s00'], 'P 4/n c c': ['(00g)', '(00g)s0s0'], 'P n n b': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s', '(a1/21/2)', '(1/2b1/2)'], 'P m c a': ['(a00)', '(a00)0s0', '(00g)', '(00g)s00', '(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)s00', '(a1/20)', '(01/2g)', '(01/2g)s00'], 'P 2 c b': ['(a00)', '(a00)ss0', '(a00)s0s', '(a00)0ss', '(a1/21/2)0qq', '(0b0)', '(1/2b0)', '(00g)', '(1/20g)'], 'P 4/m n c': ['(00g)', '(00g)s0s0'], 'I m m m': ['(00g)', '(00g)s00', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)ss0', '(0b0)', '(0b0)s00', '(0b0)ss0'], 'P 42/n m c': ['(00g)', '(00g)s0s0'], 'P 63 c m': ['(00g)', '(00g)0ss'], 'P n a a': ['(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P n a b': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'A c m m': ['(a00)', '(a00)00s', '(a00)0ss', '(a01)', '(a01)00s', '(a01)0ss', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(1/20g)', '(1/20g)0s0'], 'P n a m': ['(00g)', '(00g)0s0', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s'], 'P n a n': ['(0b0)', '(0b0)s00', '(0b0)00s', '(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(1/21/2g)', '(a1/21/2)'], 'B m a 2': ['(0b0)', '(0b0)s00', '(0b1)', '(0b1)s00', '(00g)', '(00g)s0s', '(00g)0ss', '(00g)ss0', '(01/2g)', '(01/2g)ss0', '(a00)', '(a00)00s', '(a1/20)'], 'P -6 2 m': ['(00g)', '(00g)00s'], 'P c n 2': ['(00g)', '(00g)s0s', '(01/2g)', '(a00)', '(0b0)', '(0b0)s00', '(a1/20)', '(1/2b1/2)q00'], 'B m 2 m': ['(0b0)', '(0b0)0ss', '(0b0)s0s', '(0b1)', '(0b1)0ss', '(0b1)s0s', '(a00)', '(a00)00s', '(a1/20)', '(a1/20)00s'], 'I m m b': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P 63/m c m': ['(00g)', '(00g)00ss'], 'I m m a': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'B b m b': ['(0b0)', '(0b0)00s', '(0b1)', '(0b1)00s', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s'], 'P 21 n m': ['(a00)', '(a00)s0s', '(a1/20)', '(a1/20)s0s', '(00g)', '(0b0)', '(0b0)00s', '(01/2g)'], 'B b m m': ['(0b0)', '(0b0)00s', '(0b1)', '(0b1)00s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s'], 'P 2 c m': ['(a00)', '(a00)s0s', '(a00)ss0', '(a00)0ss', '(a1/20)', '(a1/20)s0s', '(1/2b0)', '(1/2b0)s00', '(1/20g)', '(00g)', '(0b0)', '(0b0)0s0', '(01/2g)', '(1/21/2g)'], 'P n n n': ['(00g)', '(00g)s00', '(00g)0s0', '(1/21/2g)', '(a00)', '(a00)0s0', '(a00)00s', '(a1/21/2)', '(0b0)', '(0b0)s00', '(0b0)00s', '(1/2b1/2)'], 'F m m 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(00g)ss0', '(10g)', '(10g)ss0', '(10g)s0s', '(01g)', '(01g)ss0', '(01g)0ss', '(a00)', '(a00)0s0', '(a01)', '(a01)0s0', '(0b0)', '(0b0)s00', '(0b1)', '(0b1)s00'], 'A 21 m a': ['(a00)', '(a00)ss0', '(a10)', '(a10)ss0', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P m m 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(00g)ss0', '(01/2g)', '(01/2g)s0s', '(1/20g)', '(1/20g)0ss', '(1/21/2g)', '(a00)', '(a00)0s0', '(a1/20)', '(a01/2)', '(a01/2)0s0', '(a1/21/2)', '(0b0)', '(0b0)s00', '(0b1/2)', '(0b1/2)s00', '(1/2b0)', '(1/2b1/2)'], 'P b n n': ['(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(00g)', '(00g)s00', '(1/2b1/2)', '(1/21/2g)'], 'P b c n': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'B b c m': ['(0b0)', '(0b0)00s', '(0b1)', '(0b1)00s', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00'], 'P 21 n b': ['(a00)', '(a00)s0s', '(a1/21/2)0qq', '(00g)', '(0b0)'], 'P b c b': ['(0b0)', '(0b0)00s', '(a00)', '(a00)00s', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(1/2b0)', '(a01/2)'], 'B b c b': ['(0b0)', '(0b0)s00', '(0b1)', '(1b0)', '(0b1)s00', '(1b0)s00', '(00g)', '(00g)s00', '(00g)ss0', '(0b0)0s0', '(a00)', '(a00)s00', '(a00)ss0', '(a00)0s0'], 'P b c a': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P b n a': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P m m n': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a01/2)', '(a01/2)0s0', '(0b0)', '(0b0)s00', '(0b1/2)', '(0b1/2)s00'], 'P m m m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(01/2g)', '(01/2g)s00', '(1/20g)', '(1/20g)s00', '(1/21/2g)', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(a01/2)', '(a01/2)0s0', '(a1/20)', '(a1/20)00s', '(a1/21/2)', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s', '(1/2b0)', '(1/2b0)00s', '(0b1/2)', '(0b1/2)s00', '(1/2b1/2)'], 'F m m m': ['(00g)', '(00g)s00', '(00g)ss0', '(a00)', '(a00)s00', '(a00)ss0', '(0b0)', '(0b0)s00', '(0b0)ss0', '(10g)', '(10g)s00', '(10g)ss0', '(a10)', '(a10)0s0', '(a10)00s', '(a10)0ss', '(0b1)', '(0b1)s00', '(0b1)00s', '(0b1)s0s', '(01g)', '(01g)s00', '(01g)ss0', '(a01)', '(a01)0s0', '(a01)00s', '(a01)0ss', '(1b0)', '(1b0)s00', '(1b0)00s', '(1b0)s0s'], 'P m m b': ['(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(0b0)', '(0b0)s00', '(a00)', '(a00)0s0', '(a01/2)', '(a01/2)0s0', '(0b1/2)', '(0b1/2)s00', '(a1/20)', '(a1/21/2)'], 'P m m a': ['(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)00s', '(a00)', '(a00)0s0', '(01/2g)', '(01/2g)s00', '(0b1/2)', '(0b1/2)s00', '(a01/2)', '(a01/2)0s0', '(1/2b0)', '(1/2b1/2)'], 'B b m 2': ['(0b0)', '(0b1)', '(00g)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(a00)', '(a00)0s0'], 'P 63/m': ['(00g)'], 'P m n a': ['(00g)', '(00g)s00', '(a00)', '(a00)00s', '(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)s00', '(01/2g)', '(01/2g)s00', '(a1/20)'], 'P m n b': ['(00g)', '(00g)s00', '(a00)', '(a00)00s', '(0b0)', '(0b0)s00'], 'C 2 c b': ['(00g)', '(10g)', '(a00)', '(a00)s0s', '(a00)0ss', '(a00)ss0', '(0b0)', '(0b0)00s'], 'C 2 c m': ['(00g)', '(10g)', '(a00)', '(a00)s0s', '(a00)0ss', '(a00)ss0', '(0b0)', '(0b0)00s'], 'P m n m': ['(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s', '(00g)', '(00g)s00', '(01/2g)', '(01/2g)s00', '(a00)', '(a00)00s', '(a1/20)', '(a1/20)00s'], 'P m n n': ['(00g)', '(00g)s00', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00'], 'P 42/m c m': ['(00g)', '(00g)00ss', '(1/21/2g)', '(1/21/2g)00ss'], 'P 21': ['(a0g)', '(0b0)', '(1/2b0)', '(0b1/2)'], 'C 2 m m': ['(00g)', '(00g)0s0', '(10g)', '(10g)0s0', '(00g)', '(00g)s00', '(0b0)s0s', '(0b0)0ss', '(a01/2)', '(a01/2)ss0', '(0b0)', '(0b0)00s', '(0b1/2)'], 'C 2 m b': ['(00g)', '(00g)0s0', '(10g)', '(10g)0s0', '(a00)', 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'(00g)s00', '(00g)ss0', '(00g)0s0'], 'P c c 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(01/2g)', '(1/20g)', '(1/21/2g)', '(a00)', '(a00)0s0', '(a1/20)', '(0b0)', '(0b0)s00', '(1/2b0)'], 'I b m 2': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P 2 2 21': ['(00g)', '(01/2g)', '(1/20g)', '(1/21/2g)', '(a00)', '(a00)s00', '(a1/20)', '(0b0)', '(0b0)0s0', '(1/2b0)'], 'P 43 21 2': ['(00g)'], 'C n': ['(a0g)', '(a0g)s', '(0b0)'], 'C c': ['(a0g)', '(a0g)s', '(0b0)'], 'P c c n': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P c c m': ['(00g)', '(00g)s00', '(00g)0s0', '(01/2g)', '(1/20g)', '(1/21/2g)', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(a1/20)', '(a1/20)00s', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s', '(1/2b0)', '(1/2b0)00s'], 'P 42 n m': ['(00g)', '(00g)0ss', '(1/21/2g)qq0', '(1/21/2g)qqs'], 'C m c m': ['(00g)', '(00g)s00', '(10g)', '(10g)s00', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(0b0)', '(0b0)00s', 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'(00g)s0s'], 'R 3 2': ['(00g)', '(00g)t0'], 'C m m 2': ['(00g)', '(00g)s0s', '(00g)ss0', '(10g)', '(10g)s0s', '(10g)ss0', '(0b0)', '(0b0)s00', '(0b1/2)', '(0b1/2)s00'], 'A 2 a a': ['(a00)', '(a00)ss0', '(a00)s0s', '(a10)', '(a10)ss0', '(a10)ss0', '(a01)', '(a01)ss0', '(a01)ss0', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'I c 2 a': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P 42/n n m': ['(00g)', '(00g)00ss', '(1/21/2g)', '(1/21/2g)00ss'], 'P 3 c 1': ['(00g)'], 'P 42 c m': ['(00g)', '(00g)0ss', '(1/21/2g)', '(1/21/2g)0ss'], 'C m': ['(a0g)', '(a0g)s', '(0b0)', '(0b1/2)'], 'I c 2 m': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P 64': ['(00g)', '(00g)h'], 'P 65': ['(00g)'], 'P 62': ['(00g)', '(00g)h'], 'C m m a': ['(00g)', '(00g)s00', '(00g)ss0', '(10g)', '(10g)s00', '(10g)ss0', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(a01/2)', '(a01/2)0s0'], 'C m m b': ['(00g)', '(00g)0s0', '(00g)ss0', 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'(00g)ss0'], 'P 4 2 2': ['(00g)', '(00g)q00', '(00g)s00', '(1/21/2g)', '(1/21/2g)q00'], 'P -3 1 c': ['(00g)', '(1/31/3g)'], 'P -3 1 m': ['(00g)', '(00g)00s', '(1/31/3g)', '(1/31/3g)00s'], 'I 41': ['(00g)', '(00g)q'], 'I m c m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'I 41 2 2': ['(00g)', '(00g)q00'], 'P 3 1 m': ['(00g)', '(00g)00s', '(1/31/3g)', '(1/31/3g)00s'], 'P 4/m b m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s'], 'P -4 b 2': ['(00g)', '(00g)0s0', '(1/21/2g)0q0'], 'P 3 1 c': ['(00g)', '(1/31/3g)'], 'P b 21 a': ['(0b0)', '(0b0)0ss', '(0b1/2)', '(1/2b0)', '(a00)', '(a00)00s', '(a1/20)', '(00g)', '(00g)s00', '(1/20g)'], 'P b 21 m': ['(0b0)', '(0b0)ss0', '(0b1/2)', '(0b1/2)ss0', '(1/2b0)', '(1/2b1/2)', '(00g)', '(00g)s00', '(1/20g)', '(a00)', '(a00)0s0', '(a01/2)'], 'A m m a': ['(a00)', '(a00)0s0', '(a10)', '(a10)0s0', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0'], 'A m m m': 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'(00g)', '(00g)s00', '(a00)', '(a00)00s', '(a00)0ss', '(a00)0s0', '(0b1/2)', '(1/20g)'], 'C 2 2 2': ['(00g)', '(00g)00s', '(10g)', '(10g)00s', '(01g)', '(01g)00s', '(a00)', '(a00)s00', '(a01/2)', '(0b0)', '(0b0)0s0', '(0b1/2)'], 'I -4 m 2': ['(00g)', '(00g)0s0'], 'I 21 21 21': ['(00g)', '(00g)00s', '(a00)', '(a00)s00', '(0b0)', '(0b0)0s0'], 'P 43 2 2': ['(00g)', '(1/21/2g)'], 'A m a 2': ['(a00)', '(a01)', '(00g)', '(00g)s0s', '(00g)ss0', '(00g)0ss', '(0b0)', '(0b0)s00'], 'I -4 c 2': ['(00g)', '(00g)0s0'], 'P b a 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(00g)ss0', '(1/21/2g)qq0', '(a00)', '(a01/2)', '(0b0)', '(0b1/2)'], 'P 63 2 2': ['(00g)', '(00g)h00'], 'A b m m': ['(a00)', '(a00)0s0', '(a00)0ss', '(a10)', '(a10)0s0', '(a10)0ss', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)00s', '(1/2b0)', '(1/2b0)00s'], 'A b m a': ['(a00)', '(a00)0s0', '(a10)', '(a10)0s0', '(00g)', '(00g)s00', '(00g)ss0', '(00g)0s0', '(0b0)', '(0b0)s00', '(0b0)s0s', '(0b0)00s'], 'A m 2 a': ['(a00)', '(a10)', '(0b0)', '(0b0)ss0', '(0b0)s0s', '(0b0)0ss', '(00g)', '(00g)s00'], 'P n m 21': ['(00g)', '(00g)0ss', '(1/20g)', '(1/20g)0ss', '(0b0)', '(a00)', '(a00)0s0', '(1/2b0)'], 'B b 21 m': ['(0b0)', '(0b0)0ss', '(0b1)', '(0b1)ss0', '(a00)', '(a00)00s', '(00g)', '(00g)s00'], 'A m 2 m': ['(a00)', '(a00)00s', '(a01)', '(a01)00s', '(0b0)', '(0b0)00s', '(0b0)s0s', '(0b0)0ss', '(1/2b0)', '(1/2b0)0ss', '(00g)', '(00g)s00', '(1/20g)'], 'P 4/n n c': ['(00g)', '(00g)s0s0', '(1/21/2g)'], 'P 64 2 2': ['(00g)', '(00g)h00'], 'P n a 21': ['(00g)', '(00g)0ss', '(1/21/2g)qq0', '(0b0)', '(a00)'], 'P 42 b c': ['(00g)', '(00g)ss0', '(1/21/2g)qq0'], 'P 32 1 2': ['(00g)', '(1/31/3g)'], 'A b m 2': ['(a00)', '(a00)0s0', '(a01)', '(a01)0s0', '(00g)', '(00g)s0s', '(00g)ss0', '(00g)0ss', '(1/20g)', '(1/20g)0ss', '(0b0)', '(0b0)s00', '(1/2b0)'], 'P -4 21 c': ['(00g)'], 'P 6/m m m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s'], 'P -4 21 m': ['(00g)', '(00g)0ss'], 'P 6/m': ['(00g)', '(00g)s0'], 'P -6 c 2': ['(00g)'], 'P 2 a n': ['(a00)', '(a00)ss0', '(a01/2)', '(0b0)', '(00g)', '(00g)0s0', '(0b1/2)', '(1/21/2g)0q0'], 'P 2 a a': ['(a00)', '(a00)ss0', '(a00)s0s', '(a01/2)', '(a1/20)', '(a1/21/2)', '(0b0)', '(0b0)00s', '(0b1/2)', '(00g)', '(00g)0s0', '(01/2g)'], 'P c a m': ['(00g)', '(00g)0s0', '(a00)', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)ss0', '(0b0)00s', '(01/2g)', '(a1/20)', '(a1/20)00s'], 'P c a n': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P c a a': ['(a00)', '(a00)00s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(a1/20)', '(0b1/2)'], 'P 4 n c': ['(00g)', '(00g)ss0', '(1/21/2g)qq0'], 'P 2 2 2': ['(00g)', '(00g)00s', '(01/2g)', '(1/20g)', '(1/21/2g)', '(a00)', '(a00)s00', '(a01/2)', '(a1/20)', '(a1/21/2)', '(0b0)', '(0b0)0s0', '(1/2b0)', '(0b1/2)', '(1/2b1/2)'], 'P 3 2 1': ['(00g)', '(00g)t00'], 'P b c 21': ['(00g)', '(00g)s0s', '(1/20g)', '(01/2g)', '(0b0)', '(0b0)s00', '(0b1/2)', '(a00)', '(a00)0s0', '(a1/20)'], 'P c n n': ['(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(00g)', '(00g)s00', '(1/2b1/2)', '(1/21/2g)'], 'C 2 2 21': ['(00g)', '(10g)', '(01g)', '(a00)', '(a00)s00', '(0b0)', '(0b0)0s0'], 'P 31 2 1': ['(00g)'], 'P m a 2': ['(00g)', '(00g)s0s', '(00g)ss0', '(00g)0ss', '(01/2g)', '(01/2g)s0s', '(0b1/2)', '(0b1/2)s00', '(a01/2)', '(a00)', '(0b0)', '(0b0)0s0', '(a1/20)', '(a1/21/2)'], 'B 2 m m': ['(0b0)', '(0b0)00s', '(0b1)', '(0b1)00s', '(a00)', '(a00)00s', '(a00)0ss', '(a00)s0s', '(a1/20)', '(a1/20)s0s', '(00g)', '(00g)0s0', '(01/2g)'], 'P 21 21 2': ['(00g)', '(00g)00s', '(a00)', '(a01/2)', '(0b0)', '(0b1/2)'], 'P 41 2 2': ['(00g)', '(1/21/2g)'], 'P 4/m m m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s', '(1/21/2g)', '(1/21/2g)s0s0', '(1/21/2g)00ss', '(1/21/2g)s00s'], 'P -4 n 2': ['(00g)', '(1/21/2g)0q0'], 'P 6 c c': ['(00g)', '(00g)s0s'], 'B 2 21 2': ['(0b0)', '(1b0)', '(0b1)', '(00g)', '(00g)00s', '(a00)', '(a00)s00'], 'P -4 c 2': ['(00g)', '(1/21/2g)'], 'A b a 2': ['(a00)', '(a01)', '(00g)', '(00g)s0s', '(00g)ss0', '(00g)0ss', '(0b0)', '(0b0)s00'], 'I b c a': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P 2 21 21': ['(a00)', '(a00)s00', '(0b0)', '(0b1/2)', '(00g)', '(01/2g)'], 'B m c m': ['(0b0)', '(0b0)00s', '(0b0)s0s', '(0b1)', '(0b1)00s', '(0b1)s0s', '(00g)', '(00g)0s0', '(00g)ss0', '(00g)s00', '(01/2g)', '(01/2g)s00'], 'I 2 c m': ['(0b0)', '(0b0)s0s', '(0b0)0ss', '(0b0)ss0', '(00g)', '(00g)s00', '(a00)', '(a00)00s'], 'F 2 2 2': ['(00g)', '(00g)00s', '(10g)', '(01g)', '(a00)', '(a00)s00', '(a10)', '(a01)', '(0b0)', '(0b0)0s0', '(1b0)', '(0b1)'], 'I 2 c b': ['(0b0)', '(0b0)s0s', '(0b0)0ss', '(0b0)ss0', '(00g)', '(00g)s00', '(a00)', '(a00)00s'], 'P n c 2': ['(00g)', '(00g)0ss', '(1/20g)', '(0b0)', '(a00)', '(a00)0s0', '(1/2b0)', '(a1/21/2)s0s'], 'A 2 2 2': ['(a00)', '(a00)s00', '(a10)', '(a10)s00', '(a01)', '(a01)s00', '(0b0)', '(0b0)0s0', '(1/2b0)', '(00g)', '(00g)00s', '(1/20g)'], 'P 6 m m': ['(00g)', '(00g)ss0', '(00g)0ss', '(00g)s0s'], 'P 32 2 1': ['(00g)'], 'B m 21 b': ['(0b0)', '(0b0)ss0', '(1b0)', '(1b0)ss0', '(a00)', '(a00)00s', '(00g)', '(00g)s00'], 'P m n 21': ['(00g)', '(00g)s0s', '(01/2g)', '(01/2g)s0s', '(a00)', '(0b0)', '(0b0)s00', '(a1/20)'], 'P n c b': ['(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(a1/21/2)', '(0b0)', '(0b0)00s', '(1/2b0)', '(00g)', '(00g)0s0', '(1/20g)'], 'P n c a': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P 41': ['(00g)', '(1/21/2g)'], 'P 42': ['(00g)', '(00g)q', '(1/21/2g)', '(1/21/2g)q'], 'P 43': ['(00g)', '(1/21/2g)'], 'P n c n': ['(0b0)', '(0b0)s00', '(0b0)00s', '(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(1/21/2g)', '(a1/21/2)'], 'P n c m': ['(0b0)', '(0b0)00s', '(00g)', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)0ss', '(a00)00s', '(1/2b0)', '(1/2b0)00s', '(1/20g)']}</em><a class="headerlink" href="#GSASIIspc.ssdict" title="Permalink to this definition">¶</a></dt>
2285<dd><p>A dictionary of superspace group symbols allowed for each entry in spglist
2286(except cubics). Monoclinics are all b-unique setting.</p>
2287</dd></dl>
2288
2289<dl class="function">
2290<dt id="GSASIIspc.test0">
2291<tt class="descclassname">GSASIIspc.</tt><tt class="descname">test0</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#test0"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.test0" title="Permalink to this definition">¶</a></dt>
2292<dd><p>self-test #0: exercise MoveToUnitCell</p>
2293</dd></dl>
2294
2295<dl class="function">
2296<dt id="GSASIIspc.test1">
2297<tt class="descclassname">GSASIIspc.</tt><tt class="descname">test1</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#test1"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.test1" title="Permalink to this definition">¶</a></dt>
2298<dd><p>self-test #1: SpcGroup against previous results</p>
2299</dd></dl>
2300
2301<dl class="function">
2302<dt id="GSASIIspc.test2">
2303<tt class="descclassname">GSASIIspc.</tt><tt class="descname">test2</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#test2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.test2" title="Permalink to this definition">¶</a></dt>
2304<dd><p>self-test #2: SpcGroup against cctbx (sgtbx) computations</p>
2305</dd></dl>
2306
2307<dl class="function">
2308<dt id="GSASIIspc.test3">
2309<tt class="descclassname">GSASIIspc.</tt><tt class="descname">test3</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIspc.html#test3"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIspc.test3" title="Permalink to this definition">¶</a></dt>
2310<dd><p>self-test #3: exercise SytSym (includes GetOprPtrName, GenAtom, GetKNsym)
2311for selected space groups against info in IT Volume A</p>
2312</dd></dl>
2313
2314</div>
2315<span class="target" id="module-gltext"></span><div class="section" id="gltext-draw-opengl-text">
2316<h2><em>gltext: draw OpenGL text</em><a class="headerlink" href="#gltext-draw-opengl-text" title="Permalink to this headline">¶</a></h2>
2317<p>Routines that render text on OpenGL without use of GLUT.</p>
2318<p>Code written by Christian Brugger &amp; Stefan Hacker and
2319distributed under GNU General Public License.</p>
2320<dl class="class">
2321<dt id="gltext.Text">
2322<em class="property">class </em><tt class="descclassname">gltext.</tt><tt class="descname">Text</tt><big>(</big><em>text='Text'</em>, <em>font=None</em>, <em>font_size=8</em>, <em>foreground=wx.Colour()</em>, <em>centered=False</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text" title="Permalink to this definition">¶</a></dt>
2323<dd><p>A simple class for using System Fonts to display text in
2324an OpenGL scene. The Text adds a global Cache of already
2325created text elements to TextElement&#8217;s base functionality
2326so you can save some memory and increase speed</p>
2327<dl class="attribute">
2328<dt id="gltext.Text.centered">
2329<tt class="descname">centered</tt><a class="headerlink" href="#gltext.Text.centered" title="Permalink to this definition">¶</a></dt>
2330<dd><p>Display the text centered</p>
2331</dd></dl>
2332
2333<dl class="method">
2334<dt id="gltext.Text.draw_text">
2335<tt class="descname">draw_text</tt><big>(</big><em>position=wx.Point(0</em>, <em>0)</em>, <em>scale=1.0</em>, <em>rotation=0</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.draw_text"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.draw_text" title="Permalink to this definition">¶</a></dt>
2336<dd><p>position (wx.Point)    - x/y Position to draw in scene
2337scale    (float)       - Scale
2338rotation (int)         - Rotation in degree</p>
2339<p>Draws the text to the scene</p>
2340</dd></dl>
2341
2342<dl class="attribute">
2343<dt id="gltext.Text.font">
2344<tt class="descname">font</tt><a class="headerlink" href="#gltext.Text.font" title="Permalink to this definition">¶</a></dt>
2345<dd><p>Font of the object</p>
2346</dd></dl>
2347
2348<dl class="attribute">
2349<dt id="gltext.Text.font_size">
2350<tt class="descname">font_size</tt><a class="headerlink" href="#gltext.Text.font_size" title="Permalink to this definition">¶</a></dt>
2351<dd><p>Font size</p>
2352</dd></dl>
2353
2354<dl class="attribute">
2355<dt id="gltext.Text.foreground">
2356<tt class="descname">foreground</tt><a class="headerlink" href="#gltext.Text.foreground" title="Permalink to this definition">¶</a></dt>
2357<dd><p>Color/Overlay bitmap of the text</p>
2358</dd></dl>
2359
2360<dl class="method">
2361<dt id="gltext.Text.getTextElement">
2362<tt class="descname">getTextElement</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.getTextElement"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.getTextElement" title="Permalink to this definition">¶</a></dt>
2363<dd><p>Returns the text element bound to the Text class</p>
2364</dd></dl>
2365
2366<dl class="method">
2367<dt id="gltext.Text.getTexture">
2368<tt class="descname">getTexture</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.getTexture"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.getTexture" title="Permalink to this definition">¶</a></dt>
2369<dd><p>Returns the texture of the bound TextElement</p>
2370</dd></dl>
2371
2372<dl class="method">
2373<dt id="gltext.Text.getTexture_size">
2374<tt class="descname">getTexture_size</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.getTexture_size"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.getTexture_size" title="Permalink to this definition">¶</a></dt>
2375<dd><p>Returns a texture size tuple</p>
2376</dd></dl>
2377
2378<dl class="method">
2379<dt id="gltext.Text.setCentered">
2380<tt class="descname">setCentered</tt