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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.SetVersionNumber">
149<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>
150<dd><p>Set the subversion version number</p>
151<table class="docutils field-list" frame="void" rules="none">
152<col class="field-name" />
153<col class="field-body" />
154<tbody valign="top">
155<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: 1701 $&#8221;
156that is set by subversion when the file is retrieved from subversion.</td>
157</tr>
158</tbody>
159</table>
160<p>Place <tt class="docutils literal"><span class="pre">GSASIIpath.SetVersionNumber(&quot;$Revision:</span> <span class="pre">1701</span> <span class="pre">$&quot;)</span></tt> in every python
161file.</p>
162</dd></dl>
163
164<dl class="function">
165<dt id="GSASIIpath.exceptHook">
166<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>
167<dd><p>A routine to be called when an exception occurs. It prints the traceback
168with fancy formatting and then calls an IPython shell with the environment
169of the exception location.</p>
170<p>This routine is only used when debug=True is set in config.py</p>
171</dd></dl>
172
173<dl class="function">
174<dt id="GSASIIpath.pdbBreak">
175<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>
176<dd><p>A routine that does nothing. This is called in place of IPyBreak and pdbBreak
177except when the debug option is set True in config.py</p>
178</dd></dl>
179
180<dl class="function">
181<dt id="GSASIIpath.svnFindLocalChanges">
182<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>
183<dd><dl class="docutils">
184<dt>Returns a list of files that were changed locally. If no files are changed,</dt>
185<dd>the list has length 0</dd>
186</dl>
187<table class="docutils field-list" frame="void" rules="none">
188<col class="field-name" />
189<col class="field-body" />
190<tbody valign="top">
191<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
192the current file is located</td>
193</tr>
194<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
195not a repository or svn is not found)</td>
196</tr>
197</tbody>
198</table>
199</dd></dl>
200
201<dl class="function">
202<dt id="GSASIIpath.svnGetLog">
203<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>
204<dd><p>Get the revision log information for a specific version of the specified package</p>
205<table class="docutils field-list" frame="void" rules="none">
206<col class="field-name" />
207<col class="field-body" />
208<tbody valign="top">
209<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
210<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
211the current file is located.</li>
212<li><strong>version</strong> (<em>int</em>) &#8211; the version number to be looked up or None (default)
213for the latest version.</li>
214</ul>
215</td>
216</tr>
217<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>
218</td>
219</tr>
220</tbody>
221</table>
222</dd></dl>
223
224<dl class="function">
225<dt id="GSASIIpath.svnGetRev">
226<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>
227<dd><p>Obtain the version number for the either the last update of the local version
228or contacts the subversion server to get the latest update version (# of Head).</p>
229<table class="docutils field-list" frame="void" rules="none">
230<col class="field-name" />
231<col class="field-body" />
232<tbody valign="top">
233<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
234<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
235the current file is located</li>
236<li><strong>local</strong> (<em>bool</em>) &#8211; determines the type of version number, where
237True (default): returns the latest installed update
238False: returns the version number of Head on the server</li>
239</ul>
240</td>
241</tr>
242<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
243None if there is a subversion error (likely because the path is
244not a repository or svn is not found)</p>
245</td>
246</tr>
247</tbody>
248</table>
249</dd></dl>
250
251<dl class="function">
252<dt id="GSASIIpath.svnInstallDir">
253<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>
254<dd><p>Load a subversion tree into a specified directory</p>
255<table class="docutils field-list" frame="void" rules="none">
256<col class="field-name" />
257<col class="field-body" />
258<tbody valign="top">
259<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
260<li><strong>rpath</strong> (<em>str</em>) &#8211; path to locate files, relative to the GSAS-II
261installation path (defaults to path2GSAS2)</li>
262<li><strong>URL</strong> (<em>str</em>) &#8211; the repository URL</li>
263</ul>
264</td>
265</tr>
266</tbody>
267</table>
268</dd></dl>
269
270<dl class="function">
271<dt id="GSASIIpath.svnSwitchDir">
272<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>
273<dd><p>This performs a switch command to move files between subversion trees.</p>
274<p>This is currently used for moving tutorial web pages and demo files
275into the GSAS-II source tree. Note that if the files were previously downloaded
276the switch command will update the files to the newest version.</p>
277<table class="docutils field-list" frame="void" rules="none">
278<col class="field-name" />
279<col class="field-body" />
280<tbody valign="top">
281<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
282<li><strong>rpath</strong> (<em>str</em>) &#8211; path to locate files, relative to the GSAS-II
283installation path (defaults to path2GSAS2)</li>
284<li><strong>URL</strong> (<em>str</em>) &#8211; the repository URL</li>
285<li><strong>loadpath</strong> (<em>str</em>) &#8211; the prefix for the path, if specified. Defaults to path2GSAS2</li>
286</ul>
287</td>
288</tr>
289</tbody>
290</table>
291</dd></dl>
292
293<dl class="function">
294<dt id="GSASIIpath.svnUpdateDir">
295<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>
296<dd><p>This performs an update of the files in a local directory from a server.</p>
297<table class="docutils field-list" frame="void" rules="none">
298<col class="field-name" />
299<col class="field-body" />
300<tbody valign="top">
301<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
302<li><strong>fpath</strong> (<em>str</em>) &#8211; path to repository dictionary, defaults to directory where
303the current file is located</li>
304<li><strong>version</strong> &#8211; the number of the version to be loaded. Used only
305cast as a string, but should be an integer or something that corresponds to a
306string representation of an integer value when cast. A value of None (default)
307causes the latest version on the server to be used.</li>
308</ul>
309</td>
310</tr>
311</tbody>
312</table>
313</dd></dl>
314
315<dl class="function">
316<dt id="GSASIIpath.svnUpdateProcess">
317<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>
318<dd><p>perform an update of GSAS-II in a separate python process</p>
319</dd></dl>
320
321<dl class="function">
322<dt id="GSASIIpath.svnUpgrade">
323<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>
324<dd><p>This reformats subversion files, which may be needed if an upgrade of subversion is
325done.</p>
326<table class="docutils field-list" frame="void" rules="none">
327<col class="field-name" />
328<col class="field-body" />
329<tbody valign="top">
330<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
331the current file is located</td>
332</tr>
333</tbody>
334</table>
335</dd></dl>
336
337<dl class="function">
338<dt id="GSASIIpath.svnVersion">
339<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>
340<dd><p>Get the version number of the current subversion executable</p>
341<table class="docutils field-list" frame="void" rules="none">
342<col class="field-name" />
343<col class="field-body" />
344<tbody valign="top">
345<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
346subversion is not found.</td>
347</tr>
348</tbody>
349</table>
350</dd></dl>
351
352<dl class="function">
353<dt id="GSASIIpath.svnVersionNumber">
354<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>
355<dd><p>Get the version number of the current subversion executable</p>
356<table class="docutils field-list" frame="void" rules="none">
357<col class="field-name" />
358<col class="field-body" />
359<tbody valign="top">
360<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
361subversion is not found.</td>
362</tr>
363</tbody>
364</table>
365</dd></dl>
366
367<dl class="function">
368<dt id="GSASIIpath.whichsvn">
369<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>
370<dd><p>Returns a path to the subversion exe file, if any is found.
371Searches the current path as well as subdirectory &#8220;svn&#8221; and
372&#8220;svn/bin&#8221; in the location of the GSASII source files.</p>
373<table class="docutils field-list" frame="void" rules="none">
374<col class="field-name" />
375<col class="field-body" />
376<tbody valign="top">
377<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
378executable file.</td>
379</tr>
380</tbody>
381</table>
382</dd></dl>
383
384</div>
385<span class="target" id="module-GSASIIlog"></span><div class="section" id="gsasiilog-logging-of-actions">
386<h2><em>GSASIIlog: Logging of &#8220;Actions&#8221;</em><a class="headerlink" href="#gsasiilog-logging-of-actions" title="Permalink to this headline">¶</a></h2>
387<p>Module to provide logging services, e.g. track and replay &#8220;actions&#8221;
388such as menu item, tree item, button press, value change and so on.</p>
389<dl class="data">
390<dt id="GSASIIlog.ButtonBindingLookup">
391<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>
392<dd><p>Lookup table for button objects</p>
393</dd></dl>
394
395<dl class="class">
396<dt id="GSASIIlog.ButtonLogEntry">
397<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>
398<dd><p>Object to track button press</p>
399</dd></dl>
400
401<dl class="data">
402<dt id="GSASIIlog.G2logList">
403<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>
404<dd><p>Contains a list of logged actions; first item is ignored</p>
405</dd></dl>
406
407<dl class="function">
408<dt id="GSASIIlog.InvokeMenuCommand">
409<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>
410<dd><p>Called when a menu item is used to log the action as well as call the
411routine &#8220;bind&#8221;ed to that menu item</p>
412</dd></dl>
413
414<dl class="class">
415<dt id="GSASIIlog.LogEntry">
416<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>
417<dd><p>Base class to define logging objects. These store information on events
418in a manner that can be pickled and saved &#8211; direct references to wx objects
419is not allowed.</p>
420<p>Each object must define:</p>
421<blockquote>
422<div><ul class="simple">
423<li>__init__: stores the information needed to log &amp; later recreate the action</li>
424<li>__str__ : shows a nice ASCII string for each action</li>
425<li>Replay:   recreates the action when the log is played</li>
426</ul>
427</div></blockquote>
428<p>optional:</p>
429<blockquote>
430<div><ul class="simple">
431<li>Repaint:  redisplays the current window</li>
432</ul>
433</div></blockquote>
434</dd></dl>
435
436<dl class="data">
437<dt id="GSASIIlog.LogInfo">
438<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>
439<dd><p>Contains values that are needed in the module for past actions &amp; object location</p>
440</dd></dl>
441
442<dl class="function">
443<dt id="GSASIIlog.LogOff">
444<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>
445<dd><p>Turn Off logging of actions</p>
446</dd></dl>
447
448<dl class="function">
449<dt id="GSASIIlog.LogOn">
450<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>
451<dd><p>Turn On logging of actions</p>
452</dd></dl>
453
454<dl class="function">
455<dt id="GSASIIlog.LogVarChange">
456<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>
457<dd><p>Called when a variable is changed to log that action</p>
458</dd></dl>
459
460<dl class="function">
461<dt id="GSASIIlog.MakeButtonLog">
462<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>
463<dd><p>Create a ButtonLogEntry action log</p>
464</dd></dl>
465
466<dl class="function">
467<dt id="GSASIIlog.MakeTabLog">
468<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>
469<dd><p>Create a TabLogEntry action log</p>
470</dd></dl>
471
472<dl class="function">
473<dt id="GSASIIlog.MakeTreeLog">
474<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>
475<dd><p>Create a TreeLogEntry action log</p>
476</dd></dl>
477
478<dl class="data">
479<dt id="GSASIIlog.MenuBindingLookup">
480<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>
481<dd><p>Lookup table for Menu buttons</p>
482</dd></dl>
483
484<dl class="class">
485<dt id="GSASIIlog.MenuLogEntry">
486<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>
487<dd><p>object that tracks when a menu command is executed</p>
488<dl class="method">
489<dt id="GSASIIlog.MenuLogEntry.Replay">
490<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>
491<dd><p>Perform a Menu item action when read from the log</p>
492</dd></dl>
493
494</dd></dl>
495
496<dl class="function">
497<dt id="GSASIIlog.OnReplayPress">
498<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>
499<dd><p>execute one or more commands when the replay button is pressed</p>
500</dd></dl>
501
502<dl class="function">
503<dt id="GSASIIlog.ReplayLog">
504<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>
505<dd><p>replay the logged actions</p>
506</dd></dl>
507
508<dl class="function">
509<dt id="GSASIIlog.SaveMenuCommand">
510<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>
511<dd><p>Creates a table of menu items and their pseudo-bindings</p>
512</dd></dl>
513
514<dl class="function">
515<dt id="GSASIIlog.ShowLogStatus">
516<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>
517<dd><p>Return the logging status</p>
518</dd></dl>
519
520<dl class="class">
521<dt id="GSASIIlog.TabLogEntry">
522<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>
523<dd><p>Object to track when tabs are pressed in the DataFrame window</p>
524<dl class="method">
525<dt id="GSASIIlog.TabLogEntry.Repaint">
526<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>
527<dd><p>Used to redraw a window created in response to a Tab press</p>
528</dd></dl>
529
530<dl class="method">
531<dt id="GSASIIlog.TabLogEntry.Replay">
532<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>
533<dd><p>Perform a Tab press action when read from the log</p>
534</dd></dl>
535
536</dd></dl>
537
538<dl class="class">
539<dt id="GSASIIlog.TreeLogEntry">
540<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>
541<dd><p>Object to track when tree items are pressed in the main window</p>
542<dl class="method">
543<dt id="GSASIIlog.TreeLogEntry.Repaint">
544<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>
545<dd><p>Used to redraw a window created in response to a click on a data tree item</p>
546</dd></dl>
547
548<dl class="method">
549<dt id="GSASIIlog.TreeLogEntry.Replay">
550<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>
551<dd><p>Perform a Tree press action when read from the log</p>
552</dd></dl>
553
554</dd></dl>
555
556<dl class="class">
557<dt id="GSASIIlog.VarLogEntry">
558<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>
559<dd><p>object that tracks changes to a variable</p>
560<dl class="method">
561<dt id="GSASIIlog.VarLogEntry.Replay">
562<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>
563<dd><p>Perform a Variable Change action, when read from the log</p>
564</dd></dl>
565
566</dd></dl>
567
568<dl class="class">
569<dt id="GSASIIlog.dictLogged">
570<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>
571<dd><p>A version of a dict object that tracks the source of the
572object back to the location on the G2 tree.
573If a list (tuple) or dict are pulled from inside this object
574the source information is appended to the provinance tracking
575lists.</p>
576<p>tuples are converted to lists.</p>
577</dd></dl>
578
579<dl class="class">
580<dt id="GSASIIlog.listLogged">
581<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>
582<dd><p>A version of a list object that tracks the source of the
583object back to the location on the G2 tree.
584If a list (tuple) or dict are pulled from inside this object
585the source information is appended to the provinance tracking
586lists.</p>
587<p>tuples are converted to lists.</p>
588</dd></dl>
589
590</div>
591<span class="target" id="module-config_example"></span><div class="section" id="config-py-configuration-options">
592<h2><em>config.py: Configuration options</em><a class="headerlink" href="#config-py-configuration-options" title="Permalink to this headline">¶</a></h2>
593<p>This file contains optional configuration options for GSAS-II. Note that
594this file is not required to be present and code should be written to
595provide the default behavior if the file is not present or if any configuration
596variable is not set, but please do place a docstring here for every used
597config variable explaining what it does. Access these variables using
598<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>.</p>
599<dl class="data">
600<dt id="config_example.Enable_logging">
601<tt class="descclassname">config_example.</tt><tt class="descname">Enable_logging</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.Enable_logging" title="Permalink to this definition">¶</a></dt>
602<dd><p>Set to True to enable use of command logging</p>
603</dd></dl>
604
605<dl class="data">
606<dt id="config_example.Help_mode">
607<tt class="descclassname">config_example.</tt><tt class="descname">Help_mode</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.Help_mode" title="Permalink to this definition">¶</a></dt>
608<dd><p>Set to &#8220;internal&#8221; to use a Python-based web viewer rather than a web browser</p>
609</dd></dl>
610
611<dl class="data">
612<dt id="config_example.Tutorial_location">
613<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>
614<dd><p>Change this to place tutorials by in a different spot. If None, this defaults to
615the location where GSAS-II is loaded GSASIIpath.path2GSAS2. For installations where
616G2 is installed by an administrator, it is a good idea to use something like this:</p>
617<div class="highlight-python"><div class="highlight"><pre><span class="kn">import</span> <span class="nn">os.path</span>
618<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">join</span><span class="p">(</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;~&#39;</span><span class="p">),</span><span class="s">&#39;G2tutorials&#39;</span><span class="p">)</span>
619</pre></div>
620</div>
621<p>This will allow users to download tutorial files into their own file space.</p>
622</dd></dl>
623
624<dl class="data">
625<dt id="config_example.debug">
626<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>
627<dd><p>Set to True to turn on debugging mode. This enables use of IPython on
628exceptions 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
629<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.
630If 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
631<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>
632</dd></dl>
633
634<dl class="data">
635<dt id="config_example.logging_debug">
636<tt class="descclassname">config_example.</tt><tt class="descname">logging_debug</tt><em class="property"> = None</em><a class="headerlink" href="#config_example.logging_debug" title="Permalink to this definition">¶</a></dt>
637<dd><p>Set to True to enable debug for logging</p>
638</dd></dl>
639
640</div>
641<span class="target" id="module-GSASIIElem"></span><div class="section" id="gsasiielem-functions-for-element-types">
642<h2><em>GSASIIElem: functions for element types</em><a class="headerlink" href="#gsasiielem-functions-for-element-types" title="Permalink to this headline">¶</a></h2>
643<dl class="function">
644<dt id="GSASIIElem.CheckElement">
645<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>
646<dd><p>Check if element El is in the periodic table</p>
647<table class="docutils field-list" frame="void" rules="none">
648<col class="field-name" />
649<col class="field-body" />
650<tbody valign="top">
651<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>
652</tr>
653<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">True if the element is found</td>
654</tr>
655</tbody>
656</table>
657</dd></dl>
658
659<dl class="function">
660<dt id="GSASIIElem.ComptonFac">
661<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>
662<dd><p>compute Compton scattering factor</p>
663<table class="docutils field-list" frame="void" rules="none">
664<col class="field-name" />
665<col class="field-body" />
666<tbody valign="top">
667<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
668<li><strong>El</strong> &#8211; element dictionary</li>
669<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
670</ul>
671</td>
672</tr>
673<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">compton scattering factor</p>
674</td>
675</tr>
676</tbody>
677</table>
678</dd></dl>
679
680<dl class="function">
681<dt id="GSASIIElem.FPcalc">
682<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>
683<dd><p>Compute real &amp; imaginary resonant X-ray scattering factors</p>
684<table class="docutils field-list" frame="void" rules="none">
685<col class="field-name" />
686<col class="field-body" />
687<tbody valign="top">
688<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
689<li><strong>Orbs</strong> &#8211; list of orbital dictionaries as defined in GetXsectionCoeff</li>
690<li><strong>KEv</strong> &#8211; x-ray energy in keV</li>
691</ul>
692</td>
693</tr>
694<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>
695</td>
696</tr>
697</tbody>
698</table>
699</dd></dl>
700
701<dl class="function">
702<dt id="GSASIIElem.FixValence">
703<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>
704<dd><p>Returns the element symbol, even when a valence is present</p>
705</dd></dl>
706
707<dl class="function">
708<dt id="GSASIIElem.GetAtomInfo">
709<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>
710<dd><p>reads element information from atmdata.py</p>
711</dd></dl>
712
713<dl class="function">
714<dt id="GSASIIElem.GetBLtable">
715<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>
716<dd><p>returns a dictionary of neutron scattering length data for atom types &amp; isotopes found in General</p>
717<table class="docutils field-list" frame="void" rules="none">
718<col class="field-name" />
719<col class="field-body" />
720<tbody valign="top">
721<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>
722</tr>
723<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>
724</tr>
725</tbody>
726</table>
727</dd></dl>
728
729<dl class="function">
730<dt id="GSASIIElem.GetFFC5">
731<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>
732<dd><p>Get 5 term form factor and Compton scattering data</p>
733<table class="docutils field-list" frame="void" rules="none">
734<col class="field-name" />
735<col class="field-body" />
736<tbody valign="top">
737<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>
738</tr>
739<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>
740</tr>
741</tbody>
742</table>
743</dd></dl>
744
745<dl class="function">
746<dt id="GSASIIElem.GetFFtable">
747<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>
748<dd><p>returns a dictionary of form factor data for atom types found in atomTypes</p>
749<table class="docutils field-list" frame="void" rules="none">
750<col class="field-name" />
751<col class="field-body" />
752<tbody valign="top">
753<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>
754</tr>
755<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>
756</tr>
757</tbody>
758</table>
759</dd></dl>
760
761<dl class="function">
762<dt id="GSASIIElem.GetFormFactorCoeff">
763<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>
764<dd><p>Read X-ray form factor coefficients from <cite>atomdata.py</cite> file</p>
765<table class="docutils field-list" frame="void" rules="none">
766<col class="field-name" />
767<col class="field-body" />
768<tbody valign="top">
769<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>
770</tr>
771<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><cite>FormFactors</cite>: list of form factor dictionaries</td>
772</tr>
773</tbody>
774</table>
775<p>Each X-ray form factor dictionary is:</p>
776<ul class="simple">
777<li><cite>Symbol</cite>: 4 character element symbol with valence (e.g. &#8216;NI+2&#8217;)</li>
778<li><cite>Z</cite>: atomic number</li>
779<li><cite>fa</cite>: 4 A coefficients</li>
780<li><cite>fb</cite>: 4 B coefficients</li>
781<li><cite>fc</cite>: C coefficient</li>
782</ul>
783</dd></dl>
784
785<dl class="function">
786<dt id="GSASIIElem.GetMagFormFacCoeff">
787<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>
788<dd><p>Read magnetic form factor data from atomdata.asc file</p>
789<table class="docutils field-list" frame="void" rules="none">
790<col class="field-name" />
791<col class="field-body" />
792<tbody valign="top">
793<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
794</tr>
795<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>
796</tr>
797</tbody>
798</table>
799<p>each dictionary contains:</p>
800<ul class="simple">
801<li>&#8216;Symbol&#8217;:Symbol</li>
802<li>&#8216;Z&#8217;:Z</li>
803<li>&#8216;mfa&#8217;: 4 MA coefficients</li>
804<li>&#8216;nfa&#8217;: 4 NA coefficients</li>
805<li>&#8216;mfb&#8217;: 4 MB coefficients</li>
806<li>&#8216;nfb&#8217;: 4 NB coefficients</li>
807<li>&#8216;mfc&#8217;: MC coefficient</li>
808<li>&#8216;nfc&#8217;: NC coefficient</li>
809</ul>
810</dd></dl>
811
812<dl class="function">
813<dt id="GSASIIElem.GetXsectionCoeff">
814<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>
815<dd><p>Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm</p>
816<table class="docutils field-list" frame="void" rules="none">
817<col class="field-name" />
818<col class="field-body" />
819<tbody valign="top">
820<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
821</tr>
822<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>
823</tr>
824</tbody>
825</table>
826<p>each dictionary is:</p>
827<ul class="simple">
828<li>&#8216;OrbName&#8217;: Orbital name read from file</li>
829<li>&#8216;IfBe&#8217; 0/2 depending on orbital</li>
830<li>&#8216;BindEn&#8217;: binding energy</li>
831<li>&#8216;BB&#8217;: BindEn/0.02721</li>
832<li>&#8216;XSectIP&#8217;: 5 cross section inflection points</li>
833<li>&#8216;ElEterm&#8217;: energy correction term</li>
834<li>&#8216;SEdge&#8217;: absorption edge for orbital</li>
835<li>&#8216;Nval&#8217;: 10/11 depending on IfBe</li>
836<li>&#8216;LEner&#8217;: 10/11 values of log(energy)</li>
837<li>&#8216;LXSect&#8217;: 10/11 values of log(cross section)</li>
838</ul>
839</dd></dl>
840
841<dl class="function">
842<dt id="GSASIIElem.ScatFac">
843<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>
844<dd><p>compute value of form factor</p>
845<table class="docutils field-list" frame="void" rules="none">
846<col class="field-name" />
847<col class="field-body" />
848<tbody valign="top">
849<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
850<li><strong>El</strong> &#8211; element dictionary defined in GetFormFactorCoeff</li>
851<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
852</ul>
853</td>
854</tr>
855<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>
856</td>
857</tr>
858</tbody>
859</table>
860</dd></dl>
861
862<dl class="function">
863<dt id="GSASIIElem.getBLvalues">
864<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>
865<dd><p>Needs a doc string</p>
866</dd></dl>
867
868<dl class="function">
869<dt id="GSASIIElem.getFFvalues">
870<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>
871<dd><p>Needs a doc string</p>
872</dd></dl>
873
874</div>
875<span class="target" id="module-GSASIIlattice"></span><div class="section" id="gsasiilattice-unit-cells">
876<h2><em>GSASIIlattice: Unit cells</em><a class="headerlink" href="#gsasiilattice-unit-cells" title="Permalink to this headline">¶</a></h2>
877<p>Perform lattice-related computations</p>
878<p>Note that <em>g</em> is the reciprocal lattice tensor, and <em>G</em> is its inverse,
879<span class="math">\(G = g^{-1}\)</span>, where</p>
880<blockquote>
881<div><div class="math">
882\[\begin{split}G = \left( \begin{matrix}
883a^2 &amp; a b\cos\gamma &amp; a c\cos\beta \\
884a b\cos\gamma &amp; b^2 &amp; b c \cos\alpha \\
885a c\cos\beta &amp;  b c \cos\alpha &amp; c^2
886\end{matrix}\right)\end{split}\]</div>
887</div></blockquote>
888<p>The &#8220;<em>A</em> tensor&#8221; terms are defined as
889<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:
890<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
891<em>d</em> is the d-spacing, and <span class="math">\(d^*\)</span> is the reciprocal lattice spacing,
892<span class="math">\(Q = 2 \pi d^* = 2 \pi / d\)</span></p>
893<dl class="function">
894<dt id="GSASIIlattice.A2Gmat">
895<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>
896<dd><p>Fill real &amp; reciprocal metric tensor (G) from A.</p>
897<table class="docutils field-list" frame="void" rules="none">
898<col class="field-name" />
899<col class="field-body" />
900<tbody valign="top">
901<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
902<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
903<li><strong>inverse</strong> (<em>bool</em>) &#8211; if True return both G and g; else just G</li>
904</ul>
905</td>
906</tr>
907<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>
908</td>
909</tr>
910</tbody>
911</table>
912</dd></dl>
913
914<dl class="function">
915<dt id="GSASIIlattice.A2cell">
916<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>
917<dd><p>Compute unit cell constants from A</p>
918<table class="docutils field-list" frame="void" rules="none">
919<col class="field-name" />
920<col class="field-body" />
921<tbody valign="top">
922<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>
923</tr>
924<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>
925</tr>
926</tbody>
927</table>
928</dd></dl>
929
930<dl class="function">
931<dt id="GSASIIlattice.A2invcell">
932<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>
933<dd><p>Compute reciprocal unit cell constants from A
934returns tuple with a*,b*,c*,alpha*, beta*, gamma* (degrees)</p>
935</dd></dl>
936
937<dl class="function">
938<dt id="GSASIIlattice.CellAbsorption">
939<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>
940<dd><p>Compute unit cell absorption</p>
941<table class="docutils field-list" frame="void" rules="none">
942<col class="field-name" />
943<col class="field-body" />
944<tbody valign="top">
945<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
946<li><strong>ElList</strong> (<em>dict</em>) &#8211; dictionary of element contents including mu and
947number of atoms be cell</li>
948<li><strong>Volume</strong> (<em>float</em>) &#8211; unit cell volume</li>
949</ul>
950</td>
951</tr>
952<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">mu-total/Volume</p>
953</td>
954</tr>
955</tbody>
956</table>
957</dd></dl>
958
959<dl class="function">
960<dt id="GSASIIlattice.CellBlock">
961<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>
962<dd><p>Generate block of unit cells n*n*n on a side; [0,0,0] centered, n = 2*nCells+1
963currently only works for nCells = 0 or 1 (not &gt;1)</p>
964</dd></dl>
965
966<dl class="function">
967<dt id="GSASIIlattice.CentCheck">
968<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>
969<dd><p>needs doc string</p>
970</dd></dl>
971
972<dl class="function">
973<dt id="GSASIIlattice.CosAngle">
974<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>
975<dd><p>calculate cos of angle between U &amp; V in generalized coordinates
976defined by metric tensor G</p>
977<table class="docutils field-list" frame="void" rules="none">
978<col class="field-name" />
979<col class="field-body" />
980<tbody valign="top">
981<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
982<li><strong>U</strong> &#8211; 3-vectors assume numpy arrays, can be multiple reflections as (N,3) array</li>
983<li><strong>V</strong> &#8211; 3-vectors assume numpy arrays, only as (3) vector</li>
984<li><strong>G</strong> &#8211; metric tensor for U &amp; V defined space assume numpy array</li>
985</ul>
986</td>
987</tr>
988<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">cos(phi)</p>
989</td>
990</tr>
991</tbody>
992</table>
993</dd></dl>
994
995<dl class="function">
996<dt id="GSASIIlattice.CosSinAngle">
997<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>
998<dd><p>calculate sin &amp; cos of angle between U &amp; V in generalized coordinates
999defined by metric tensor G</p>
1000<table class="docutils field-list" frame="void" rules="none">
1001<col class="field-name" />
1002<col class="field-body" />
1003<tbody valign="top">
1004<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1005<li><strong>U</strong> &#8211; 3-vectors assume numpy arrays</li>
1006<li><strong>V</strong> &#8211; 3-vectors assume numpy arrays</li>
1007<li><strong>G</strong> &#8211; metric tensor for U &amp; V defined space assume numpy array</li>
1008</ul>
1009</td>
1010</tr>
1011<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>
1012</td>
1013</tr>
1014</tbody>
1015</table>
1016</dd></dl>
1017
1018<dl class="function">
1019<dt id="GSASIIlattice.CrsAng">
1020<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>
1021<dd><p>needs doc string</p>
1022</dd></dl>
1023
1024<dl class="function">
1025<dt id="GSASIIlattice.Dsp2pos">
1026<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>
1027<dd><p>convert d-spacing to powder pattern position (2-theta or TOF, musec)</p>
1028</dd></dl>
1029
1030<dl class="function">
1031<dt id="GSASIIlattice.Flnh">
1032<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>
1033<dd><p>needs doc string</p>
1034</dd></dl>
1035
1036<dl class="function">
1037<dt id="GSASIIlattice.GenHBravais">
1038<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>
1039<dd><p>Generate the positionally unique powder diffraction reflections</p>
1040<table class="docutils field-list" frame="void" rules="none">
1041<col class="field-name" />
1042<col class="field-body" />
1043<tbody valign="top">
1044<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1045<li><strong>dmin</strong> &#8211; minimum d-spacing in A</li>
1046<li><strong>Bravais</strong> &#8211; lattice type (see GetBraviasNum). Bravais is one of::
10470 F cubic
10481 I cubic
10492 P cubic
10503 R hexagonal (trigonal not rhombohedral)
10514 P hexagonal
10525 I tetragonal
10536 P tetragonal
10547 F orthorhombic
10558 I orthorhombic
10569 C orthorhombic
105710 P orthorhombic
105811 C monoclinic
105912 P monoclinic
106013 P triclinic</li>
1061<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
1062</ul>
1063</td>
1064</tr>
1065<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>
1066</td>
1067</tr>
1068</tbody>
1069</table>
1070</dd></dl>
1071
1072<dl class="function">
1073<dt id="GSASIIlattice.GenHLaue">
1074<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>
1075<dd><p>Generate the crystallographically unique powder diffraction reflections
1076for a lattice and Bravais type</p>
1077<table class="docutils field-list" frame="void" rules="none">
1078<col class="field-name" />
1079<col class="field-body" />
1080<tbody valign="top">
1081<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1082<li><strong>dmin</strong> &#8211; minimum d-spacing</li>
1083<li><strong>SGData</strong> &#8211; <p>space group dictionary with at least</p>
1084<ul>
1085<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>
1086<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>
1087<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>
1088</ul>
1089</li>
1090<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
1091</ul>
1092</td>
1093</tr>
1094<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
1095part of reciprocal space ignoring anomalous dispersion</p>
1096</td>
1097</tr>
1098</tbody>
1099</table>
1100</dd></dl>
1101
1102<dl class="function">
1103<dt id="GSASIIlattice.GenSHCoeff">
1104<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>
1105<dd><p>needs doc string</p>
1106</dd></dl>
1107
1108<dl class="function">
1109<dt id="GSASIIlattice.GenSSHLaue">
1110<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>
1111<dd><p>needs a doc string</p>
1112</dd></dl>
1113
1114<dl class="function">
1115<dt id="GSASIIlattice.GetBraviasNum">
1116<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>
1117<dd><p>Determine the Bravais lattice number, as used in GenHBravais</p>
1118<table class="docutils field-list" frame="void" rules="none">
1119<col class="field-name" />
1120<col class="field-body" />
1121<tbody valign="top">
1122<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1123<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>
1124<li><strong>system</strong> &#8211; one of &#8216;cubic&#8217;, &#8216;hexagonal&#8217;, &#8216;tetragonal&#8217;, &#8216;orthorhombic&#8217;, &#8216;trigonal&#8217; (for R)
1125&#8216;monoclinic&#8217;, &#8216;triclinic&#8217; (see SGSys from GSASIIspc.SpcGroup)</li>
1126</ul>
1127</td>
1128</tr>
1129<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
1130or throws a ValueError exception if the combination of center, system is not found (i.e. non-standard)</p>
1131</td>
1132</tr>
1133</tbody>
1134</table>
1135</dd></dl>
1136
1137<dl class="function">
1138<dt id="GSASIIlattice.GetKcl">
1139<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>
1140<dd><p>needs doc string</p>
1141</dd></dl>
1142
1143<dl class="function">
1144<dt id="GSASIIlattice.GetKclKsl">
1145<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>
1146<dd><dl class="docutils">
1147<dt>This is used for spherical harmonics description of preferred orientation;</dt>
1148<dd>cylindrical symmetry only (M=0) and no sample angle derivatives returned</dd>
1149</dl>
1150</dd></dl>
1151
1152<dl class="function">
1153<dt id="GSASIIlattice.GetKsl">
1154<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>
1155<dd><p>needs doc string</p>
1156</dd></dl>
1157
1158<dl class="function">
1159<dt id="GSASIIlattice.Glnh">
1160<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>
1161<dd><p>needs doc string</p>
1162</dd></dl>
1163
1164<dl class="function">
1165<dt id="GSASIIlattice.Gmat2A">
1166<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>
1167<dd><p>Extract A from reciprocal metric tensor (G)</p>
1168<table class="docutils field-list" frame="void" rules="none">
1169<col class="field-name" />
1170<col class="field-body" />
1171<tbody valign="top">
1172<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>
1173</tr>
1174<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>
1175</tr>
1176</tbody>
1177</table>
1178</dd></dl>
1179
1180<dl class="function">
1181<dt id="GSASIIlattice.Gmat2AB">
1182<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>
1183<dd><p>Computes orthogonalization matrix from reciprocal metric tensor G</p>
1184<table class="docutils field-list" frame="void" rules="none">
1185<col class="field-name" />
1186<col class="field-body" />
1187<tbody valign="top">
1188<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">
1189<li>A for crystal to Cartesian transformations A*x = np.inner(A,x) = X</li>
1190<li>B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</li>
1191</ul>
1192</td>
1193</tr>
1194</tbody>
1195</table>
1196</dd></dl>
1197
1198<dl class="function">
1199<dt id="GSASIIlattice.Gmat2cell">
1200<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>
1201<dd><p>Compute real/reciprocal lattice parameters from real/reciprocal metric tensor (g/G)
1202The math works the same either way.</p>
1203<table class="docutils field-list" frame="void" rules="none">
1204<col class="field-name" />
1205<col class="field-body" />
1206<tbody valign="top">
1207<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>
1208</tr>
1209<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>
1210</tr>
1211</tbody>
1212</table>
1213</dd></dl>
1214
1215<dl class="function">
1216<dt id="GSASIIlattice.Hx2Rh">
1217<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>
1218<dd><p>needs doc string</p>
1219</dd></dl>
1220
1221<dl class="function">
1222<dt id="GSASIIlattice.MaxIndex">
1223<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>
1224<dd><p>needs doc string</p>
1225</dd></dl>
1226
1227<dl class="function">
1228<dt id="GSASIIlattice.OdfChk">
1229<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>
1230<dd><p>needs doc string</p>
1231</dd></dl>
1232
1233<dl class="function">
1234<dt id="GSASIIlattice.Pos2dsp">
1235<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>
1236<dd><p>convert powder pattern position (2-theta or TOF, musec) to d-spacing</p>
1237</dd></dl>
1238
1239<dl class="function">
1240<dt id="GSASIIlattice.Rh2Hx">
1241<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>
1242<dd><p>needs doc string</p>
1243</dd></dl>
1244
1245<dl class="function">
1246<dt id="GSASIIlattice.SamAng">
1247<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>
1248<dd><p>Compute sample orientation angles vs laboratory coord. system</p>
1249<table class="docutils field-list" frame="void" rules="none">
1250<col class="field-name" />
1251<col class="field-body" />
1252<tbody valign="top">
1253<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1254<li><strong>Tth</strong> &#8211; Signed theta</li>
1255<li><strong>Gangls</strong> &#8211; Sample goniometer angles phi,chi,omega,azmuth</li>
1256<li><strong>Sangl</strong> &#8211; Sample angle zeros om-0, chi-0, phi-0</li>
1257<li><strong>IFCoup</strong> &#8211; True if omega &amp; 2-theta coupled in CW scan</li>
1258</ul>
1259</td>
1260</tr>
1261<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">psi,gam:    Sample odf angles                             
1262dPSdA,dGMdA:    Angle zero derivatives</p>
1263</td>
1264</tr>
1265</tbody>
1266</table>
1267</dd></dl>
1268
1269<dl class="function">
1270<dt id="GSASIIlattice.SwapIndx">
1271<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>
1272<dd><p>needs doc string</p>
1273</dd></dl>
1274
1275<dl class="function">
1276<dt id="GSASIIlattice.TOF2dsp">
1277<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>
1278<dd><p>convert powder pattern TOF, musec to d-spacing by successive approximation
1279Pos can be numpy array</p>
1280</dd></dl>
1281
1282<dl class="function">
1283<dt id="GSASIIlattice.U6toUij">
1284<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>
1285<dd><p>Fill matrix (Uij) from U6 = [U11,U22,U33,U12,U13,U23]
1286NB: there is a non numpy version in GSASIIspc: U2Uij</p>
1287<table class="docutils field-list" frame="void" rules="none">
1288<col class="field-name" />
1289<col class="field-body" />
1290<tbody valign="top">
1291<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>
1292</tr>
1293<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">Uij - numpy [3][3] array of uij</td>
1294</tr>
1295</tbody>
1296</table>
1297</dd></dl>
1298
1299<dl class="function">
1300<dt id="GSASIIlattice.Uij2Ueqv">
1301<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>
1302<dd><p>returns 1/3 trace of diagonalized U matrix</p>
1303</dd></dl>
1304
1305<dl class="function">
1306<dt id="GSASIIlattice.Uij2betaij">
1307<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>
1308<dd><p>Convert Uij to beta-ij tensors &#8211; stub for eventual completion</p>
1309<table class="docutils field-list" frame="void" rules="none">
1310<col class="field-name" />
1311<col class="field-body" />
1312<tbody valign="top">
1313<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1314<li><strong>Uij</strong> &#8211; numpy array [Uij]</li>
1315<li><strong>G</strong> &#8211; reciprocal metric tensor</li>
1316</ul>
1317</td>
1318</tr>
1319<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>
1320</td>
1321</tr>
1322</tbody>
1323</table>
1324</dd></dl>
1325
1326<dl class="function">
1327<dt id="GSASIIlattice.UijtoU6">
1328<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>
1329<dd><p>Fill vector [U11,U22,U33,U12,U13,U23] from Uij
1330NB: there is a non numpy version in GSASIIspc: Uij2U</p>
1331</dd></dl>
1332
1333<dl class="function">
1334<dt id="GSASIIlattice.calc_V">
1335<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>
1336<dd><p>Compute the real lattice volume (V) from A</p>
1337</dd></dl>
1338
1339<dl class="function">
1340<dt id="GSASIIlattice.calc_rDsq">
1341<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>
1342<dd><p>needs doc string</p>
1343</dd></dl>
1344
1345<dl class="function">
1346<dt id="GSASIIlattice.calc_rDsq2">
1347<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>
1348<dd><p>needs doc string</p>
1349</dd></dl>
1350
1351<dl class="function">
1352<dt id="GSASIIlattice.calc_rDsqSS">
1353<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>
1354<dd><p>needs doc string</p>
1355</dd></dl>
1356
1357<dl class="function">
1358<dt id="GSASIIlattice.calc_rDsqT">
1359<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>
1360<dd><p>needs doc string</p>
1361</dd></dl>
1362
1363<dl class="function">
1364<dt id="GSASIIlattice.calc_rDsqTSS">
1365<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>
1366<dd><p>needs doc string</p>
1367</dd></dl>
1368
1369<dl class="function">
1370<dt id="GSASIIlattice.calc_rDsqZ">
1371<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>
1372<dd><p>needs doc string</p>
1373</dd></dl>
1374
1375<dl class="function">
1376<dt id="GSASIIlattice.calc_rDsqZSS">
1377<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>
1378<dd><p>needs doc string</p>
1379</dd></dl>
1380
1381<dl class="function">
1382<dt id="GSASIIlattice.calc_rV">
1383<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>
1384<dd><p>Compute the reciprocal lattice volume (V*) from A</p>
1385</dd></dl>
1386
1387<dl class="function">
1388<dt id="GSASIIlattice.calc_rVsq">
1389<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>
1390<dd><p>Compute the square of the reciprocal lattice volume (1/V**2) from A&#8217;</p>
1391</dd></dl>
1392
1393<dl class="function">
1394<dt id="GSASIIlattice.cell2A">
1395<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>
1396<dd><p>Obtain A = [G11,G22,G33,2*G12,2*G13,2*G23] from lattice parameters</p>
1397<table class="docutils field-list" frame="void" rules="none">
1398<col class="field-name" />
1399<col class="field-body" />
1400<tbody valign="top">
1401<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>
1402</tr>
1403<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">G reciprocal metric tensor as 3x3 numpy array</td>
1404</tr>
1405</tbody>
1406</table>
1407</dd></dl>
1408
1409<dl class="function">
1410<dt id="GSASIIlattice.cell2AB">
1411<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>
1412<dd><p>Computes orthogonalization matrix from unit cell constants</p>
1413<table class="docutils field-list" frame="void" rules="none">
1414<col class="field-name" />
1415<col class="field-body" />
1416<tbody valign="top">
1417<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>
1418</tr>
1419<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">tuple of two 3x3 numpy arrays (A,B)
1420A for crystal to Cartesian transformations A*x = np.inner(A,x) = X
1421B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</td>
1422</tr>
1423</tbody>
1424</table>
1425</dd></dl>
1426
1427<dl class="function">
1428<dt id="GSASIIlattice.cell2GS">
1429<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>
1430<dd><p>returns Uij to betaij conversion matrix</p>
1431</dd></dl>
1432
1433<dl class="function">
1434<dt id="GSASIIlattice.cell2Gmat">
1435<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>
1436<dd><p>Compute real and reciprocal lattice metric tensor from unit cell constants</p>
1437<table class="docutils field-list" frame="void" rules="none">
1438<col class="field-name" />
1439<col class="field-body" />
1440<tbody valign="top">
1441<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>
1442</tr>
1443<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>
1444</tr>
1445</tbody>
1446</table>
1447</dd></dl>
1448
1449<dl class="function">
1450<dt id="GSASIIlattice.combinations">
1451<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>
1452<dd><p>take n distinct items, order matters</p>
1453</dd></dl>
1454
1455<dl class="function">
1456<dt id="GSASIIlattice.criticalEllipse">
1457<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>
1458<dd><p>Calculate critical values for probability ellipsoids from probability</p>
1459</dd></dl>
1460
1461<dl class="function">
1462<dt id="GSASIIlattice.fillgmat">
1463<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>
1464<dd><p>Compute lattice metric tensor from unit cell constants</p>
1465<table class="docutils field-list" frame="void" rules="none">
1466<col class="field-name" />
1467<col class="field-body" />
1468<tbody valign="top">
1469<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>
1470</tr>
1471<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">3x3 numpy array</td>
1472</tr>
1473</tbody>
1474</table>
1475</dd></dl>
1476
1477<dl class="function">
1478<dt id="GSASIIlattice.getHKLmax">
1479<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>
1480<dd><p>finds maximum allowed hkl for given A within dmin</p>
1481</dd></dl>
1482
1483<dl class="function">
1484<dt id="GSASIIlattice.getPeakPos">
1485<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>
1486<dd><p>convert d-spacing to powder pattern position (2-theta or TOF, musec)</p>
1487</dd></dl>
1488
1489<dl class="function">
1490<dt id="GSASIIlattice.invcell2Gmat">
1491<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>
1492<dd><dl class="docutils">
1493<dt>Compute real and reciprocal lattice metric tensor from reciprocal </dt>
1494<dd>unit cell constants</dd>
1495</dl>
1496<table class="docutils field-list" frame="void" rules="none">
1497<col class="field-name" />
1498<col class="field-body" />
1499<tbody valign="top">
1500<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>
1501</tr>
1502<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>
1503</tr>
1504</tbody>
1505</table>
1506</dd></dl>
1507
1508<dl class="function">
1509<dt id="GSASIIlattice.invpolfcal">
1510<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>
1511<dd><p>needs doc string</p>
1512</dd></dl>
1513
1514<dl class="function">
1515<dt id="GSASIIlattice.permutations">
1516<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>
1517<dd><p>take all items, order matters</p>
1518</dd></dl>
1519
1520<dl class="function">
1521<dt id="GSASIIlattice.polfcal">
1522<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>
1523<dd><p>Perform a pole figure computation.
1524Note that the the number of gam values must either be 1 or must
1525match psi. Updated for numpy 1.8.0</p>
1526</dd></dl>
1527
1528<dl class="function">
1529<dt id="GSASIIlattice.rotdMat">
1530<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>
1531<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2)</p>
1532<table class="docutils field-list" frame="void" rules="none">
1533<col class="field-name" />
1534<col class="field-body" />
1535<tbody valign="top">
1536<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1537<li><strong>angle</strong> &#8211; angle in degrees</li>
1538<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
1539</ul>
1540</td>
1541</tr>
1542<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>
1543</td>
1544</tr>
1545</tbody>
1546</table>
1547</dd></dl>
1548
1549<dl class="function">
1550<dt id="GSASIIlattice.rotdMat4">
1551<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>
1552<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2) with scaling for OpenGL</p>
1553<table class="docutils field-list" frame="void" rules="none">
1554<col class="field-name" />
1555<col class="field-body" />
1556<tbody valign="top">
1557<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1558<li><strong>angle</strong> &#8211; angle in degrees</li>
1559<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
1560</ul>
1561</td>
1562</tr>
1563<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>
1564</td>
1565</tr>
1566</tbody>
1567</table>
1568</dd></dl>
1569
1570<dl class="function">
1571<dt id="GSASIIlattice.sec2HMS">
1572<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>
1573<dd><p>Convert time in sec to H:M:S string</p>
1574<table class="docutils field-list" frame="void" rules="none">
1575<col class="field-name" />
1576<col class="field-body" />
1577<tbody valign="top">
1578<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>sec</strong> &#8211; time in seconds</td>
1579</tr>
1580<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">H:M:S string (to nearest 100th second)</td>
1581</tr>
1582</tbody>
1583</table>
1584</dd></dl>
1585
1586<dl class="function">
1587<dt id="GSASIIlattice.selections">
1588<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>
1589<dd><p>take n (not necessarily distinct) items, order matters</p>
1590</dd></dl>
1591
1592<dl class="data">
1593<dt id="GSASIIlattice.selftestlist">
1594<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x1095d4d70&gt;, &lt;function test1 at 0x1095d4de8&gt;, &lt;function test2 at 0x1095d4e60&gt;, &lt;function test3 at 0x1095d4ed8&gt;, &lt;function test4 at 0x1095d4f50&gt;, &lt;function test5 at 0x1095e9050&gt;, &lt;function test6 at 0x1095e90c8&gt;, &lt;function test7 at 0x1095e9140&gt;, &lt;function test8 at 0x1095e91b8&gt;, &lt;function test9 at 0x1095e9230&gt;]</em><a class="headerlink" href="#GSASIIlattice.selftestlist" title="Permalink to this definition">¶</a></dt>
1595<dd><p>Defines a list of self-tests</p>
1596</dd></dl>
1597
1598<dl class="function">
1599<dt id="GSASIIlattice.sortHKLd">
1600<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>
1601<dd><p>needs doc string</p>
1602<table class="docutils field-list" frame="void" rules="none">
1603<col class="field-name" />
1604<col class="field-body" />
1605<tbody valign="top">
1606<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
1607<li><strong>HKLd</strong> &#8211; a list of [h,k,l,d,...];</li>
1608<li><strong>ifreverse</strong> &#8211; True for largest d first</li>
1609<li><strong>ifdup</strong> &#8211; True if duplicate d-spacings allowed</li>
1610</ul>
1611</td>
1612</tr>
1613</tbody>
1614</table>
1615</dd></dl>
1616
1617<dl class="function">
1618<dt id="GSASIIlattice.test1">
1619<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>
1620<dd><p>test cell2A and A2Gmat</p>
1621</dd></dl>
1622
1623<dl class="function">
1624<dt id="GSASIIlattice.test2">
1625<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>
1626<dd><p>test Gmat2A, A2cell, A2Gmat, Gmat2cell</p>
1627</dd></dl>
1628
1629<dl class="function">
1630<dt id="GSASIIlattice.test3">
1631<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>
1632<dd><p>test invcell2Gmat</p>
1633</dd></dl>
1634
1635<dl class="function">
1636<dt id="GSASIIlattice.test4">
1637<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>
1638<dd><p>test calc_rVsq, calc_rV, calc_V</p>
1639</dd></dl>
1640
1641<dl class="function">
1642<dt id="GSASIIlattice.test5">
1643<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>
1644<dd><p>test A2invcell</p>
1645</dd></dl>
1646
1647<dl class="function">
1648<dt id="GSASIIlattice.test6">
1649<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>
1650<dd><p>test cell2AB</p>
1651</dd></dl>
1652
1653<dl class="function">
1654<dt id="GSASIIlattice.test7">
1655<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>
1656<dd><p>test GetBraviasNum(...) and GenHBravais(...)</p>
1657</dd></dl>
1658
1659<dl class="function">
1660<dt id="GSASIIlattice.test8">
1661<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>
1662<dd><p>test GenHLaue</p>
1663</dd></dl>
1664
1665<dl class="function">
1666<dt id="GSASIIlattice.test9">
1667<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>
1668<dd><p>test GenHLaue</p>
1669</dd></dl>
1670
1671<dl class="function">
1672<dt id="GSASIIlattice.textureIndex">
1673<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>
1674<dd><p>needs doc string</p>
1675</dd></dl>
1676
1677<dl class="function">
1678<dt id="GSASIIlattice.uniqueCombinations">
1679<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>
1680<dd><p>take n distinct items, order is irrelevant</p>
1681</dd></dl>
1682
1683</div>
1684<span class="target" id="module-GSASIIspc"></span><div class="section" id="gsasiispc-space-group-module">
1685<h2><em>GSASIIspc: Space group module</em><a class="headerlink" href="#gsasiispc-space-group-module" title="Permalink to this headline">¶</a></h2>
1686<p>Space group interpretation routines. Note that space group information is
1687stored in a <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group (SGData)</em></a> object.</p>
1688<dl class="function">
1689<dt id="GSASIIspc.AllOps">
1690<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>
1691<dd><p>Returns a list of all operators for a space group, including those for
1692centering and a center of symmetry</p>
1693<table class="docutils field-list" frame="void" rules="none">
1694<col class="field-name" />
1695<col class="field-body" />
1696<tbody valign="top">
1697<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>
1698</tr>
1699<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(SGTextList,offsetList,symOpList,G2oprList) where<ul class="simple">
1700<li>SGTextList: a list of strings with formatted and normalized
1701symmetry operators.</li>
1702<li>offsetList: a tuple of (dx,dy,dz) offsets that relate the GSAS-II
1703symmetry operation to the operator in SGTextList and symOpList.
1704these dx (etc.) values are added to the GSAS-II generated
1705positions to provide the positions that are generated
1706by the normalized symmetry operators.</li>
1707<li>symOpList: a list of tuples with the normalized symmetry
1708operations as (M,T) values
1709(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>
1710<li>G2oprList: The GSAS-II operations for each symmetry operation as
1711a tuple with (center,mult,opnum), where center is (0,0,0), (0.5,0,0),
1712(0.5,0.5,0.5),...; where mult is 1 or -1 for the center of symmetry
1713and opnum is the number for the symmetry operation, in <tt class="docutils literal"><span class="pre">SGOps</span></tt>
1714(starting with 0).</li>
1715</ul>
1716</td>
1717</tr>
1718</tbody>
1719</table>
1720</dd></dl>
1721
1722<dl class="function">
1723<dt id="GSASIIspc.ApplyStringOps">
1724<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>
1725<dd><p>Needs a doc string</p>
1726</dd></dl>
1727
1728<dl class="function">
1729<dt id="GSASIIspc.ElemPosition">
1730<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>
1731<dd><p>Under development.
1732Object here is to return a list of symmetry element types and locations suitable
1733for say drawing them.
1734So far I have the element type... getting all possible locations without lookup may be impossible!</p>
1735</dd></dl>
1736
1737<dl class="function">
1738<dt id="GSASIIspc.GenAtom">
1739<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>
1740<dd><p>Generates the equivalent positions for a specified coordinate and space group</p>
1741<table class="docutils field-list" frame="void" rules="none">
1742<col class="field-name" />
1743<col class="field-body" />
1744<tbody valign="top">
1745<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1746<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
1747<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>
1748<li><strong>All</strong> &#8211; True return all equivalent positions including duplicates;
1749False return only unique positions</li>
1750<li><strong>Uij</strong> &#8211; [U11,U22,U33,U12,U13,U23] or [] if no Uij</li>
1751<li><strong>Move</strong> &#8211; True move generated atom positions to be inside cell
1752False do not move atoms</li>
1753</ul>
1754</td>
1755</tr>
1756<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>[[XYZEquiv],Idup,[UijEquiv]]</p>
1757<ul class="simple">
1758<li>[XYZEquiv] is list of equivalent positions (XYZ is first entry)</li>
1759<li>Idup = [-][C]SS where SS is the symmetry operator number (1-24), C (if not 0,0,0)</li>
1760<li>is centering operator number (1-4) and - is for inversion
1761Cell = unit cell translations needed to put new positions inside cell
1762[UijEquiv] - equivalent Uij; absent if no Uij given</li>
1763</ul>
1764</p>
1765</td>
1766</tr>
1767</tbody>
1768</table>
1769</dd></dl>
1770
1771<dl class="function">
1772<dt id="GSASIIspc.GenHKLf">
1773<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>
1774<dd><p>Uses old GSAS Fortran routine genhkl.for</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"><ul class="first simple">
1780<li><strong>HKL</strong> &#8211; [h,k,l] must be integral values for genhkl.for to work</li>
1781<li><strong>SGData</strong> &#8211; space group data obtained from SpcGroup</li>
1782</ul>
1783</td>
1784</tr>
1785<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>
1786<ul class="simple">
1787<li>iabsnt = True if reflection is forbidden by symmetry</li>
1788<li>mulp = reflection multiplicity including Friedel pairs</li>
1789<li>Uniq = numpy array of equivalent hkl in descending order of h,k,l</li>
1790<li>phi = phase offset for each equivalent h,k,l</li>
1791</ul>
1792</p>
1793</td>
1794</tr>
1795</tbody>
1796</table>
1797</dd></dl>
1798
1799<dl class="function">
1800<dt id="GSASIIspc.GetCSuinel">
1801<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>
1802<dd><p>returns Uij terms, multipliers, GUI flags &amp; Uiso2Uij multipliers</p>
1803</dd></dl>
1804
1805<dl class="function">
1806<dt id="GSASIIspc.GetCSxinel">
1807<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>
1808<dd><p>Needs a doc string</p>
1809</dd></dl>
1810
1811<dl class="function">
1812<dt id="GSASIIspc.GetKNsym">
1813<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>
1814<dd><p>Needs a doc string</p>
1815</dd></dl>
1816
1817<dl class="function">
1818<dt id="GSASIIspc.GetNXUPQsym">
1819<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>
1820<dd><p>The codes XUPQ are for lookup of symmetry constraints for position(X), thermal parm(U) &amp; magnetic moments
1821(P&amp;Q-not used in GSAS-II)</p>
1822</dd></dl>
1823
1824<dl class="function">
1825<dt id="GSASIIspc.GetOprPtrName">
1826<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>
1827<dd><p>Needs a doc string</p>
1828</dd></dl>
1829
1830<dl class="function">
1831<dt id="GSASIIspc.HStrainNames">
1832<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>
1833<dd><p>Needs a doc string</p>
1834</dd></dl>
1835
1836<dl class="function">
1837<dt id="GSASIIspc.Latt2text">
1838<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>
1839<dd><p>From lattice type (&#8216;P&#8217;,A&#8217;, etc.) returns &#8216;;&#8217; delimited cell centering vectors</p>
1840</dd></dl>
1841
1842<dl class="function">
1843<dt id="GSASIIspc.MT2text">
1844<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>
1845<dd><p>From space group matrix/translation operator returns text version</p>
1846</dd></dl>
1847
1848<dl class="function">
1849<dt id="GSASIIspc.MoveToUnitCell">
1850<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>
1851<dd><p>Translates a set of coordinates so that all values are &gt;=0 and &lt; 1</p>
1852<table class="docutils field-list" frame="void" rules="none">
1853<col class="field-name" />
1854<col class="field-body" />
1855<tbody valign="top">
1856<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>
1857</tr>
1858<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>
1859</tr>
1860</tbody>
1861</table>
1862</dd></dl>
1863
1864<dl class="function">
1865<dt id="GSASIIspc.Muiso2Shkl">
1866<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>
1867<dd><p>this is to convert isotropic mustrain to generalized Shkls</p>
1868</dd></dl>
1869
1870<dl class="function">
1871<dt id="GSASIIspc.MustrainCoeff">
1872<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>
1873<dd><p>Needs a doc string</p>
1874</dd></dl>
1875
1876<dl class="function">
1877<dt id="GSASIIspc.MustrainNames">
1878<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>
1879<dd><p>Needs a doc string</p>
1880</dd></dl>
1881
1882<dl class="function">
1883<dt id="GSASIIspc.Opposite">
1884<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>
1885<dd><dl class="docutils">
1886<dt>Gives opposite corner, edge or face of unit cell for position within tolerance. </dt>
1887<dd>Result may be just outside the cell within tolerance</dd>
1888</dl>
1889<table class="docutils field-list" frame="void" rules="none">
1890<col class="field-name" />
1891<col class="field-body" />
1892<tbody valign="top">
1893<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1894<li><strong>XYZ</strong> &#8211; 0 &gt;= np.array[x,y,z] &gt; 1 as by MoveToUnitCell</li>
1895<li><strong>toler</strong> &#8211; unit cell fraction tolerance making opposite</li>
1896</ul>
1897</td>
1898</tr>
1899<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">XYZ: array of opposite positions; always contains XYZ</p>
1900</td>
1901</tr>
1902</tbody>
1903</table>
1904</dd></dl>
1905
1906<dl class="function">
1907<dt id="GSASIIspc.SGErrors">
1908<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>
1909<dd><p>Interprets the error message code from SpcGroup. Used in SpaceGroup.</p>
1910<table class="docutils field-list" frame="void" rules="none">
1911<col class="field-name" />
1912<col class="field-body" />
1913<tbody valign="top">
1914<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>
1915</tr>
1916<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>
1917</tr>
1918</tbody>
1919</table>
1920</dd></dl>
1921
1922<dl class="function">
1923<dt id="GSASIIspc.SGPrint">
1924<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>
1925<dd><p>Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup</p>
1926<table class="docutils field-list" frame="void" rules="none">
1927<col class="field-name" />
1928<col class="field-body" />
1929<tbody valign="top">
1930<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>
1931</tr>
1932<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">SGText - list of strings with the space group details
1933SGTable - list of strings for each of the operations</td>
1934</tr>
1935</tbody>
1936</table>
1937</dd></dl>
1938
1939<dl class="function">
1940<dt id="GSASIIspc.SGProd">
1941<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>
1942<dd><dl class="docutils">
1943<dt>Form space group operator product. OpA &amp; OpB are [M,V] pairs; </dt>
1944<dd>both must be of same dimension (3 or 4). Returns [M,V] pair</dd>
1945</dl>
1946</dd></dl>
1947
1948<dl class="function">
1949<dt id="GSASIIspc.SGPtGroup">
1950<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>
1951<dd><p>Determine point group of the space group - done after space group symbol has
1952been evaluated by SpcGroup. Only short symbols are allowed</p>
1953<table class="docutils field-list" frame="void" rules="none">
1954<col class="field-name" />
1955<col class="field-body" />
1956<tbody valign="top">
1957<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>SGData</strong> &#8211; from :func SpcGroup</td>
1958</tr>
1959<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>
1960</tr>
1961</tbody>
1962</table>
1963</dd></dl>
1964
1965<dl class="function">
1966<dt id="GSASIIspc.SGpolar">
1967<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>
1968<dd><p>Determine identity of polar axes if any</p>
1969</dd></dl>
1970
1971<dl class="function">
1972<dt id="GSASIIspc.SSGModCheck">
1973<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>
1974<dd><p>Checks modulation vector compatibility with supersymmetry space group symbol.
1975Superspace group symbol takes precidence &amp; the vector will be modified accordingly</p>
1976</dd></dl>
1977
1978<dl class="function">
1979<dt id="GSASIIspc.SSGPrint">
1980<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>
1981<dd><p>Print the output of SSpcGroup in a nicely formatted way. Used in SSpaceGroup</p>
1982<table class="docutils field-list" frame="void" rules="none">
1983<col class="field-name" />
1984<col class="field-body" />
1985<tbody valign="top">
1986<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1987<li><strong>SGData</strong> &#8211; space group data structure as defined in SpcGroup above.</li>
1988<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>
1989</ul>
1990</td>
1991</tr>
1992<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
1993SGTable - list of strings for each of the operations</p>
1994</td>
1995</tr>
1996</tbody>
1997</table>
1998</dd></dl>
1999
2000<dl class="function">
2001<dt id="GSASIIspc.SSLatt2text">
2002<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>
2003<dd><p>Lattice centering vectors to text</p>
2004</dd></dl>
2005
2006<dl class="function">
2007<dt id="GSASIIspc.SSMT2text">
2008<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>
2009<dd><p>From superspace group matrix/translation operator returns text version</p>
2010</dd></dl>
2011
2012<dl class="function">
2013<dt id="GSASIIspc.SSpaceGroup">
2014<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>
2015<dd><p>Print the output of SSpcGroup in a nicely formatted way.</p>
2016<table class="docutils field-list" frame="void" rules="none">
2017<col class="field-name" />
2018<col class="field-body" />
2019<tbody valign="top">
2020<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2021<li><strong>SGSymbol</strong> &#8211; space group symbol with spaces between axial fields.</li>
2022<li><strong>SSymbol</strong> &#8211; superspace group symbol extension (string).</li>
2023</ul>
2024</td>
2025</tr>
2026<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">nothing</p>
2027</td>
2028</tr>
2029</tbody>
2030</table>
2031</dd></dl>
2032
2033<dl class="function">
2034<dt id="GSASIIspc.SSpcGroup">
2035<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>
2036<dd><p>Determines supersymmetry information from superspace group name; currently only for (3+1) superlattices</p>
2037<table class="docutils field-list" frame="void" rules="none">
2038<col class="field-name" />
2039<col class="field-body" />
2040<tbody valign="top">
2041<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2042<li><strong>SGData</strong> &#8211; space group data structure as defined in SpcGroup above.</li>
2043<li><strong>SSymbol</strong> &#8211; superspace group symbol extension (string) defining modulation direction &amp; generator info.</li>
2044</ul>
2045</td>
2046</tr>
2047<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>(SSGError,SSGData)</p>
2048<ul>
2049<li><p class="first">SGError = 0 for no errors; &gt;0 for errors (see SGErrors below for details)</p>
2050</li>
2051<li><p class="first">SSGData - is a dict (see <em class="xref std std-ref">Superspace Group object</em>) with entries:</p>
2052<blockquote>
2053<div><ul class="simple">
2054<li>&#8216;SSpGrp&#8217;: superspace group symbol extension to space group symbol, accidental spaces removed</li>
2055<li>&#8216;SSGCen&#8217;: 4D cell centering vectors [0,0,0,0] at least</li>
2056<li>&#8216;SSGOps&#8217;: 4D symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2057</ul>
2058</div></blockquote>
2059</li>
2060</ul>
2061</p>
2062</td>
2063</tr>
2064</tbody>
2065</table>
2066</dd></dl>
2067
2068<dl class="function">
2069<dt id="GSASIIspc.SpaceGroup">
2070<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>
2071<dd><p>Print the output of SpcGroup in a nicely formatted way.</p>
2072<table class="docutils field-list" frame="void" rules="none">
2073<col class="field-name" />
2074<col class="field-body" />
2075<tbody valign="top">
2076<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>
2077</tr>
2078<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">nothing</td>
2079</tr>
2080</tbody>
2081</table>
2082</dd></dl>
2083
2084<dl class="function">
2085<dt id="GSASIIspc.SpcGroup">
2086<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>
2087<dd><p>Determines cell and symmetry information from a short H-M space group name</p>
2088<table class="docutils field-list" frame="void" rules="none">
2089<col class="field-name" />
2090<col class="field-body" />
2091<tbody valign="top">
2092<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>
2093</tr>
2094<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(SGError,SGData)<ul>
2095<li>SGError = 0 for no errors; &gt;0 for errors (see SGErrors below for details)</li>
2096<li>SGData - is a dict (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>) with entries:<blockquote>
2097<div><ul>
2098<li>&#8216;SpGrp&#8217;: space group symbol, slightly cleaned up</li>
2099<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;,
2100&#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>
2101<li>&#8216;SGInv&#8217;: boolean; True if centrosymmetric, False if not</li>
2102<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>
2103<li>&#8216;SGUniq&#8217;: one of &#8216;a&#8217;, &#8216;b&#8217;, &#8216;c&#8217; if monoclinic, &#8216;&#8217; otherwise</li>
2104<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
2105<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2106<li>&#8216;SGSys&#8217;: one of &#8216;triclinic&#8217;, &#8216;monoclinic&#8217;, &#8216;orthorhombic&#8217;,
2107&#8216;tetragonal&#8217;, &#8216;rhombohedral&#8217;, &#8216;trigonal&#8217;, &#8216;hexagonal&#8217;, &#8216;cubic&#8217;</li>
2108<li>&#8216;SGPolax&#8217;: one of &#8216;&#8217;, &#8216;x&#8217;, &#8216;y&#8217;, &#8216;x y&#8217;, &#8216;z&#8217;, &#8216;x z&#8217;, &#8216;y z&#8217;,
2109&#8216;xyz&#8217;, &#8216;111&#8217; for arbitrary axes</li>
2110<li><dl class="first docutils">
2111<dt>&#8216;SGPtGrp&#8217;: one of 32 point group symbols (with some permutations)</dt>
2112<dd><ul class="first last simple">
2113<li>filled by SGPtGroup - is external (KE) part of supersymmetry point group</li>
2114</ul>
2115</dd>
2116</dl>
2117</li>
2118<li><dl class="first docutils">
2119<dt>&#8216;SSGKl&#8217;: default internal (Kl) part of supersymmetry point group; modified </dt>
2120<dd>in supersymmetry stuff depending on chosen modulation vector for Mono &amp; Ortho</dd>
2121</dl>
2122</li>
2123</ul>
2124</div></blockquote>
2125</li>
2126</ul>
2127</td>
2128</tr>
2129</tbody>
2130</table>
2131</dd></dl>
2132
2133<dl class="function">
2134<dt id="GSASIIspc.StandardizeSpcName">
2135<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>
2136<dd><p>Accept a spacegroup name where spaces may have not been used
2137in the names according to the GSAS convention (spaces between symmetry
2138for each axis) and return the space group name as used in GSAS</p>
2139</dd></dl>
2140
2141<dl class="function">
2142<dt id="GSASIIspc.StringOpsProd">
2143<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>
2144<dd><p>Find A*B where A &amp; B are in strings &#8216;-&#8216; + &#8216;100*c+n&#8217; + &#8216;+ijk&#8217;
2145where &#8216;-&#8216; indicates inversion, c(&gt;0) is the cell centering operator,
2146n is operator number from SgOps and ijk are unit cell translations (each may be &lt;0).
2147Should return resultant string - C. SGData - dictionary using entries:</p>
2148<blockquote>
2149<div><ul class="simple">
2150<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
2151<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
2152</ul>
2153</div></blockquote>
2154</dd></dl>
2155
2156<dl class="function">
2157<dt id="GSASIIspc.SytSym">
2158<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>
2159<dd><p>Generates the number of equivalent positions and a site symmetry code for a specified coordinate and space group</p>
2160<table class="docutils field-list" frame="void" rules="none">
2161<col class="field-name" />
2162<col class="field-body" />
2163<tbody valign="top">
2164<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
2165<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
2166<li><strong>SGData</strong> &#8211; from SpcGroup</li>
2167</ul>
2168</td>
2169</tr>
2170<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first">a two element tuple:</p>
2171<ul class="last simple">
2172<li>The 1st element is a code for the site symmetry (see GetKNsym)</li>
2173<li>The 2nd element is the site multiplicity</li>
2174</ul>
2175</td>
2176</tr>
2177</tbody>
2178</table>
2179</dd></dl>
2180
2181<dl class="data">
2182<dt id="GSASIIspc.selftestlist">
2183<tt class="descclassname">GSASIIspc.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x108c06668&gt;, &lt;function test1 at 0x108c066e0&gt;, &lt;function test2 at 0x108c06758&gt;, &lt;function test3 at 0x108c067d0&gt;]</em><a class="headerlink" href="#GSASIIspc.selftestlist" title="Permalink to this definition">¶</a></dt>
2184<dd><p>Defines a list of self-tests</p>
2185</dd></dl>
2186
2187<dl class="data">
2188<dt id="GSASIIspc.spglist">
2189<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>
2190<dd><p>A dictionary of space groups as ordered and named in the pre-2002 International
2191Tables Volume A, except that spaces are used following the GSAS convention to
2192separate the different crystallographic directions.
2193Note that the symmetry codes here will recognize many non-standard space group
2194symbols with different settings. They are ordered by Laue group</p>
2195</dd></dl>
2196
2197<dl class="function">
2198<dt id="GSASIIspc.splitSSsym">
2199<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>
2200<dd><p>Splits supersymmetry symbol into two lists of strings</p>
2201</dd></dl>
2202
2203<dl class="data">
2204<dt id="GSASIIspc.ssdict">
2205<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': [], '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': [], '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': [], 'F 2 d d': ['(a00)', '(a00)s0s', '(a00)ss0', '(00g)', '(0b0)'], 'P m a b': [], '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': [], 'C m 2 a': [], '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': [], 'C m 2 m': [], 'P m c n': ['(00g)', '(00g)s00', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'P 21 c a': [], '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': [], 'P m a n': [], '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': [], 'I -4': ['(00g)'], 'P c m m': [], 'R 3': ['(00g)', '(00g)t'], 'P 21 m n': [], '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': [], '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': [], 'B 2 c b': [], 'P c 21 b': [], 'P c 21 n': [], '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': [], 'B m m 2': [], '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': [], 'P -6 2 c': ['(00g)'], 'B m m b': [], 'P 2 n n': ['(a00)', '(a00)ss0', '(a00)s0s', '(a1/21/2)0qq', '(0b0)', '(1/2b1/2)q00', '(1/2b1/2)00q', '(00g)', '(1/21/2b)0q0', '(1/21/2g)q00'], 'P 2 n a': [], 'I 41/a c d': ['(00g)', '(00g)s0s0'], 'A c 2 m': [], 'A c 2 a': [], '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 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'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': [], 'C 2 m b': [], 'P c 2 a': ['(0b0)', '(0b0)ss0', '(0b0)0ss', '(0b0)s0s', '(1/2b1/2)q0q', '(00g)', '01/2g)', '(a00)', '(a1/20)'], 'C 2': ['(a0g)', '(0b0)', '(0b0)s', '(0b1/2)'], 'P c 2 m': ['(0b0)', '(0b0)s0s', '(0b0)ss0', '(0b0)0ss', '(1/2b0)', '(1/2b0)s0s', '(a1/20)', '(a1/20)s00', '(01/2g)', '(00g)', '(a00)', '(a00)0s0', '(1/20g)', '(1/21/2g)'], 'P 21 a b': [], 'I 41/a': ['(00g)'], 'P 21 a m': ['(0b0)', '(0b0)ss0', '(0b1/2)', '(0b1/2)ss0', '(1/2b0)', '(1/2b1/2)', '(a00)', '(a00)00s', '(a1/20)', '(00g)', '(00g)s00', '(1/20g)'], 'A b a a': ['(a00)', '(a00)s00', '(a10)', '(a01)', '(a10)s00', '(a01)s00', '(0b0)', '(0b0)s00', '(0b0)ss0', '(0b0)0s0', '(00g)', '(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': [], 'C m c a': ['(00g)', '(00g)s00', '(10g)', '(10g)s00', '(a00)'], 'P c c b': [], 'P c c a': [], 'R -3': ['(00g)'], 'P n 21 a': [], 'P 42 2 2': ['(00g)', '(00g)q00', '(1/21/2g)', '(1/21/2g)q00'], 'I -4 2 m': ['(00g)', '(00g)0ss'], 'P n 21 m': [], 'I -4 2 d': ['(00g)'], 'C c 2 m': [], 'P 62 2 2': ['(00g)', '(00g)h00'], 'C c 2 a': [], 'I 4 m m': ['(00g)', '(00g)ss0', '(00g)0ss', '(00g)s0s'], 'R 3 2': ['(00g)', '(00g)t0'], 'C m m 2': ['(00g)', '(00g)s0s', '(00g)0ss', '(00g)ss0', '(10g)', '(10g)s0s', '(10g)0ss', '(10g)ss0', '(01g)', '(01g)s0s', '(01g)0ss', '(01g)ss0', '(a00)', '(a00)0s0', '(a01/2)', '(a01/2)0s0', '(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': [], 'C m m b': [], 'P 61': ['(00g)'], 'C m m m': [], 'P 42 m c': ['(00g)', '(00g)ss0', '(1/21/2g)'], 'R 3 m': ['(00g)', '(00g)0s'], 'P -4 m 2': ['(00g)', '(00g)0ss', '(1/21/2g)'], 'R 3 c': ['(00g)'], 'I 2 m b': ['(0b0)', '(0b0)s0s', '(0b0)0ss', '(0b0)ss0', '(00g)', '(00g)s00', '(a00)', '(a00)00s'], 'I 2 m m': ['(a00)', '(00g)0ss', '(00g)ss0', '(00g)s0s', '(0b0)', '(0b0)00s', '(00g)', '(00g)0s0'], 'P 3 1 2': ['(00g)', '(00g)t00', '(1/31/3g)'], 'A m m 2': [], 'P 42/n c m': ['(00g)', '(00g)00ss'], 'I m c b': ['(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)00s', '(0b0)s00', '(0b0)s0s', '(00g)', '(00g)0s0', '(00g)s00', '(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': [], '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': [], 'A m m m': [], 'P 4 21 2': ['(00g)', '(00g)q00', '(00g)s00'], 'C c m 21': ['(00g)', '(00g)0ss', '(01g)', '(01g)0ss', '(a00)', '(a00)0s0', '(0b0)', '(0b0)s00'], 'F d d d': ['(00g)', '(00g)s00', '(a00)', '(a00)s00', '(0b0)', '(0b0)s00'], 'P -3 m 1': ['(00g)', '(00g)0s0'], 'C c m m': [], 'I c m a': ['(0b0)', '(0b0)00s', '(0b0)s00', '(0b0)s0s', '(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)00s', '(a00)0s0', '(a00)0ss'], 'P m a a': ['(a00)', '(a00)0s0', '(a00)00s', '(a01/2)', '(a1/20)', '(a1/21/2)', '(0b0)', '(0b0)00s', '(0b0)s00', '(0b0)s0s', '(0b1/2)', '(0b1/2)s00', '(00g)', '(00g)0s0', '(00g)s00', '(00g)ss0', '(01/2g)', '(01/2g)s00'], 'F d d 2': ['(00g)', '(00g)0ss', '(00g)s0s', '(a00)', '(0b0)'], 'I c m m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'P m a m': [], 'I 4/m': ['(00g)', '(00g)s0'], 'P 4 c c': ['(00g)', '(00g)ss0', '(1/21/2g)'], 'P -6 m 2': ['(00g)', '(00g)0s0'], 'I 4/m c m': ['(00g)', '(00g)s0s0', '(00g)00ss', '(00g)s00s'], 'A 2 m m': ['(a00)', '(a00)s0s', '(a00)0ss', '(a00)ss0', '(a10)', '(a10)s0s', '(a10)0ss', '(a10)ss0', '(a01)', '(a01)s0s', '(a01)0ss', '(a01)ss0', '(0b0)', '(0b0)00s', '(1/2b0)', '(1/2b0)00s', '(00g)', '(00g)0s0', '(01/2g)', '(01/2g)0s0'], 'P b c m': [], 'P 31': ['(00g)', '(1/31/3g)'], 'P 32': ['(00g)', '(1/31/3g)'], 'P c a 21': ['(00g)', '(00g)0ss', '(01/2g)', '(1/20g)', '(a00)', '(a00)0s0', '(a1/20)', '(0b0)', '(0b0)s00', '(1/2b0)'], 'I 4': ['(00g)', '(00g)q', '(00g)s'], 'P 21 2 21': ['(0b0)', '(0b0)0s0', '(00g)', '(01/2g)', '(a00)', '(a01/2)'], 'P 42/m b c': ['(00g)', '(00g)s0s0'], 'P n 2 n': ['(0b0)', '(0b0)ss0', '(0b0)0ss', '(1/2b1/2)q0q', '(00g)', '(1/21/2g)0q0', '(1/21/2g)q00', '(a00)', '(a1/21/2)00q', '(b1/21/2)0q0'], 'P n 2 b': [], 'P 4/m': ['(00g)', '(00g)s0', '(1/21/2g)'], 'P 4/n': ['(00g)', '(00g)s0', '(1/21/2g)'], 'A m a m': [], 'P 21 21 21': ['(00g)', '(a00)', '(0b0)'], 'P 2/n': ['(a0g)', '(a0g)0s', '(a1/2g)', '(0b0)', '(0b0)s0', '(1/2b1/2)'], 'P m 21 n': [], 'P 2/m': ['(a0g)', '(a0g)0s', '(a1/2g)', '(0b0)', '(0b0)s0', '(1/2b0)', '(0b1/2)'], 'P 2/c': ['(a0g)', '(a0g)0s', '(a1/2g)', '(0b0)', '(0b0)s0', '(1/2b0)'], 'P m 21 b': ['(a00)', '(a00)ss0', '(a01/2)', '(a01/2)ss0', '(a1/20)', '(a1/21/2)', '(00g)', '(00g)0s0', '(01/2g)', '(0b0)', '(0b0)s00', '(0b1/2)'], 'P 2/a': ['(a0g)', '(a0g)0s', '(a1/2g)', '(0b0)', '(0b0)s0', '(0b1/2)'], 'P b n 21': [], 'P 61 2 2': ['(00g)'], 'P b a m': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)00s', '(a01/2)', '(0b0)', '(0b0)00s', '(0b1/2)'], 'P b a n': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(1/21/2g)', '(a00)', '(a00)0s0', '(a01/2)', '(0b0)', '(0b0)s00', '(0b1/2)'], 'B 2 2 2': ['(0b0)', '(0b0)0s0', '(1b0)', '(1b0)0s0', '(0b1)', '(0b1)0s0', '(00g)', '(00g)00s', '(01/2g)', '(a00)', '(a00)s00', '(a01/2)'], 'C c m b': [], 'P b a a': [], 'P b a b': [], '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': [], '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': [], 'A b m a': [], 'A m 2 a': [], 'P n m 21': [], 'B b 21 m': ['(0b0)', '(0b0)0ss', '(0b1)', '(0b1)ss0', '(a00)', '(a00)00s', '(00g)', '(00g)s00'], 'A m 2 m': [], 'P 4/n n c': ['(00g)', '(00g)s0s0', '(1/21/2g)'], 'P 64 2 2': ['(00g)', '(00g)h00'], 'P n a 21': [], 'P 42 b c': ['(00g)', '(00g)ss0', '(1/21/2g)qq0'], 'P 32 1 2': ['(00g)', '(1/31/3g)'], 'A b m 2': [], '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': [], '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': [], 'P c a n': ['(00g)', '(00g)s00', '(00g)0s0', '(a00)', '(a00)0s0', '(a00)00s', '(0b0)', '(0b0)s00', '(0b0)00s'], 'P c a a': [], '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': [], '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': [], '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': [], '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': [], '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': [], 'I b m m ': ['(00g)', '(00g)s00', '(00g)0s0', '(00g)ss0', '(a00)', '(a00)0s0', '(a00)00s', '(a00)0ss', '(0b0)', '(0b0)s00', '(0b0)00s', '(0b0)s0s'], 'A 2 2 2': ['(a00)', '(a00)s00', '(a10)', '(a10)s00', '(a01)', '(a01)s00', '(0b0)', '(0b0)0s0', '(0b1/2)', '(00g)', '(00g)00s', '(01/2g)'], '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': [], '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': []}</em><a class="headerlink" href="#GSASIIspc.ssdict" title="Permalink to this definition">¶</a></dt>
2206<dd><p>A dictionary of superspace group symbols allowed for each entry in spglist
2207(except cubics). Monoclinics are all b-unique setting.</p>
2208</dd></dl>
2209
2210<dl class="function">
2211<dt id="GSASIIspc.test0">
2212<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>
2213<dd><p>self-test #0: exercise MoveToUnitCell</p>
2214</dd></dl>
2215
2216<dl class="function">
2217<dt id="GSASIIspc.test1">
2218<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>
2219<dd><p>self-test #1: SpcGroup against previous results</p>
2220</dd></dl>
2221
2222<dl class="function">
2223<dt id="GSASIIspc.test2">
2224<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>
2225<dd><p>self-test #2: SpcGroup against cctbx (sgtbx) computations</p>
2226</dd></dl>
2227
2228<dl class="function">
2229<dt id="GSASIIspc.test3">
2230<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>
2231<dd><p>self-test #3: exercise SytSym (includes GetOprPtrName, GenAtom, GetKNsym)
2232for selected space groups against info in IT Volume A</p>
2233</dd></dl>
2234
2235</div>
2236<span class="target" id="module-gltext"></span><div class="section" id="gltext-draw-opengl-text">
2237<h2><em>gltext: draw OpenGL text</em><a class="headerlink" href="#gltext-draw-opengl-text" title="Permalink to this headline">¶</a></h2>
2238<p>Routines that render text on OpenGL without use of GLUT.</p>
2239<p>Code written by Christian Brugger &amp; Stefan Hacker and
2240distributed under GNU General Public License.</p>
2241<dl class="class">
2242<dt id="gltext.Text">
2243<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>
2244<dd><p>A simple class for using System Fonts to display text in
2245an OpenGL scene. The Text adds a global Cache of already
2246created text elements to TextElement&#8217;s base functionality
2247so you can save some memory and increase speed</p>
2248<dl class="attribute">
2249<dt id="gltext.Text.centered">
2250<tt class="descname">centered</tt><a class="headerlink" href="#gltext.Text.centered" title="Permalink to this definition">¶</a></dt>
2251<dd><p>Display the text centered</p>
2252</dd></dl>
2253
2254<dl class="method">
2255<dt id="gltext.Text.draw_text">
2256<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>
2257<dd><p>position (wx.Point)    - x/y Position to draw in scene
2258scale    (float)       - Scale
2259rotation (int)         - Rotation in degree</p>
2260<p>Draws the text to the scene</p>
2261</dd></dl>
2262
2263<dl class="attribute">
2264<dt id="gltext.Text.font">
2265<tt class="descname">font</tt><a class="headerlink" href="#gltext.Text.font" title="Permalink to this definition">¶</a></dt>
2266<dd><p>Font of the object</p>
2267</dd></dl>
2268
2269<dl class="attribute">
2270<dt id="gltext.Text.font_size">
2271<tt class="descname">font_size</tt><a class="headerlink" href="#gltext.Text.font_size" title="Permalink to this definition">¶</a></dt>
2272<dd><p>Font size</p>
2273</dd></dl>
2274
2275<dl class="attribute">
2276<dt id="gltext.Text.foreground">
2277<tt class="descname">foreground</tt><a class="headerlink" href="#gltext.Text.foreground" title="Permalink to this definition">¶</a></dt>
2278<dd><p>Color/Overlay bitmap of the text</p>
2279</dd></dl>
2280
2281<dl class="method">
2282<dt id="gltext.Text.getTextElement">
2283<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>
2284<dd><p>Returns the text element bound to the Text class</p>
2285</dd></dl>
2286
2287<dl class="method">
2288<dt id="gltext.Text.getTexture">
2289<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>
2290<dd><p>Returns the texture of the bound TextElement</p>
2291</dd></dl>
2292
2293<dl class="method">
2294<dt id="gltext.Text.getTexture_size">
2295<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>
2296<dd><p>Returns a texture size tuple</p>
2297</dd></dl>
2298
2299<dl class="method">
2300<dt id="gltext.Text.setCentered">
2301<tt class="descname">setCentered</tt><big>(</big><em>value</em>, <em>reinit=True</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.setCentered"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.setCentered" title="Permalink to this definition">¶</a></dt>
2302<dd><p>value (bool)    - New centered value
2303reinit (bool)   - Create a new texture</p>
2304<p>Sets a new value for &#8216;centered&#8217;</p>
2305</dd></dl>
2306
2307<dl class="method">
2308<dt id="gltext.Text.setFont">
2309<tt class="descname">setFont</tt><big>(</big><em>value</em>, <em>reinit=True</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.setFont"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.setFont" title="Permalink to this definition">¶</a></dt>
2310<dd><p>value (bool)    - New Font
2311reinit (bool)   - Create a new texture</p>
2312<p>Sets a new font</p>
2313</dd></dl>
2314
2315<dl class="method">
2316<dt id="gltext.Text.setFont_size">
2317<tt class="descname">setFont_size</tt><big>(</big><em>value</em>, <em>reinit=True</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.setFont_size"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.setFont_size" title="Permalink to this definition">¶</a></dt>
2318<dd><p>value (bool)    - New font size
2319reinit (bool)   - Create a new texture</p>
2320<p>Sets a new font size</p>
2321</dd></dl>
2322
2323<dl class="method">
2324<dt id="gltext.Text.setForeground">
2325<tt class="descname">setForeground</tt><big>(</big><em>value</em>, <em>reinit=True</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.setForeground"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.setForeground" title="Permalink to this definition">¶</a></dt>
2326<dd><p>value (bool)    - New centered value
2327reinit (bool)   - Create a new texture</p>
2328<p>Sets a new value for &#8216;centered&#8217;</p>
2329</dd></dl>
2330
2331<dl class="method">
2332<dt id="gltext.Text.setText">
2333<tt class="descname">setText</tt><big>(</big><em>value</em>, <em>reinit=True</em><big>)</big><a class="reference internal" href="_modules/gltext.html#Text.setText"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.Text.setText" title="Permalink to this definition">¶</a></dt>
2334<dd><p>value (bool)    - New Text
2335reinit (bool)   - Create a new texture</p>
2336<p>Sets a new text</p>
2337</dd></dl>
2338
2339<dl class="attribute">
2340<dt id="gltext.Text.text">
2341<tt class="descname">text</tt><a class="headerlink" href="#gltext.Text.text" title="Permalink to this definition">¶</a></dt>
2342<dd><p>Text of the object</p>
2343</dd></dl>
2344
2345<dl class="attribute">
2346<dt id="gltext.Text.text_element">
2347<tt class="descname">text_element</tt><a class="headerlink" href="#gltext.Text.text_element" title="Permalink to this definition">¶</a></dt>
2348<dd><p>TextElement bound to this class</p>
2349</dd></dl>
2350
2351<dl class="attribute">
2352<dt id="gltext.Text.texture">
2353<tt class="descname">texture</tt><a class="headerlink" href="#gltext.Text.texture" title="Permalink to this definition">¶</a></dt>
2354<dd><p>Texture of bound TextElement</p>
2355</dd></dl>
2356
2357<dl class="attribute">
2358<dt id="gltext.Text.texture_size">
2359<tt class="descname">texture_size</tt><a class="headerlink" href="#gltext.Text.texture_size" title="Permalink to this definition">¶</a></dt>
2360<dd><p>Size of the used texture</p>
2361</dd></dl>
2362
2363</dd></dl>
2364
2365<dl class="class">
2366<dt id="gltext.TextElement">
2367<em class="property">class </em><tt class="descclassname">gltext.</tt><tt class="descname">TextElement</tt><big>(</big><em>text=''</em>, <em>font=None</em>, <em>foreground=wx.Colour()</em>, <em>centered=False</em><big>)</big><a class="reference internal" href="_modules/gltext.html#TextElement"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.TextElement" title="Permalink to this definition">¶</a></dt>
2368<dd><p>A simple class for using system Fonts to display
2369text in an OpenGL scene</p>
2370<dl class="method">
2371<dt id="gltext.TextElement.bind">
2372<tt class="descname">bind</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#TextElement.bind"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.TextElement.bind" title="Permalink to this definition">¶</a></dt>
2373<dd><p>Increase refcount</p>
2374</dd></dl>
2375
2376<dl class="attribute">
2377<dt id="gltext.TextElement.centered">
2378<tt class="descname">centered</tt><a class="headerlink" href="#gltext.TextElement.centered" title="Permalink to this definition">¶</a></dt>
2379<dd><p>Is text centered</p>
2380</dd></dl>
2381
2382<dl class="method">
2383<dt id="gltext.TextElement.createTexture">
2384<tt class="descname">createTexture</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#TextElement.createTexture"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#gltext.TextElement.createTexture" title="Permalink to this definition">¶</a></dt>
2385<dd><p>Creates a texture from the settings saved in TextElement, to be able to use normal
2386system fonts conviently a wx.MemoryDC is used to draw on a wx.Bitmap. As wxwidgets
2387device contexts don&#8217;t support alpha at all it is necessary to apply a little hack
2388to preserve antialiasing without sticking to a fixed background color:</p>
2389<p>We draw the bmp in b/w mode so we can use its data as a alpha channel for a solid
2390color bitmap which after GL_ALPHA_TEST and GL_BLEND will show a nicely antialiased
2391text on any surface.</p>
2392<p>To access the raw pixel data the bmp gets converted to a wx.Image. Now we just have
2393to merge our foreground color with the alpha data we just created and push it all
2394into a OpenGL texture and we are DONE <em>inhalesdelpy</em></p>
2395<p>DRAWBACK of the whole conversion thing is a really long time for creating the
2396texture. If you see any optimizations that could save time PLEASE CREATE A PATCH!!!</p>
2397</dd></dl>
2398
2399<dl class="method">
2400<dt id="gltext.TextElement.deleteTexture">
2401<tt class="descname">deleteTexture</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/gltext.html#TextElement.deleteTexture"><span class="viewcode-link">[source]</span></a><a class