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57  <div class="section" id="module-GSASIIdata">
58<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>
59<div class="section" id="gsasiidata-data-for-computations">
60<h2><em>GSASIIdata: Data for computations</em><a class="headerlink" href="#gsasiidata-data-for-computations" title="Permalink to this headline">¶</a></h2>
61<p>At present this module defines one dict, <tt class="docutils literal"><span class="pre">ramachandranDist</span></tt>,
62which contains arrays for All and specific amino acids</p>
63</div>
64<span class="target" id="module-ElementTable"></span><div class="section" id="elementtable-periodic-table-data">
65<h2><em>ElementTable: Periodic Table Data</em><a class="headerlink" href="#elementtable-periodic-table-data" title="Permalink to this headline">¶</a></h2>
66<p>Element table data for building periodic table with valences &amp; JMOL colors.
67Need these in case we go back to this periodic table coloring scheme.</p>
68<p>Defines list <tt class="docutils literal"><span class="pre">ElTable</span></tt> which contains all defined oxidation states for each
69element, the location in the table, an element name, a color, a size and a
70second color.</p>
71</div>
72<span class="target" id="module-FormFactors"></span><div class="section" id="formfactors-scattering-data">
73<h2><em>FormFactors: Scattering Data</em><a class="headerlink" href="#formfactors-scattering-data" title="Permalink to this headline">¶</a></h2>
74<p>Contains atomic scattering factors from
75&#8220;New Analytical Scattering Factor Functions for Free Atoms
76and Ions for Free Atoms and Ions&#8221;,
77D. Waasmaier &amp; A. Kirfel,
78<em>Acta Cryst.</em> <strong>(1995).</strong> A51, 416-413.</p>
79<p>Also, tabulated coefficients for calculation of Compton Cross Section as a function of sin(theta)/lambda from
80&#8220;Analytic Approximations to Incoherently Scattered X-Ray Intensities&#8221;,
81H. H. M. Balyuzi, <em>Acta Cryst.</em> <strong>(1975).</strong> A31, 600.</p>
82</div>
83<span class="target" id="module-ImageCalibrants"></span><div class="section" id="imagecalibrants-calibration-standards">
84<h2><em>ImageCalibrants: Calibration Standards</em><a class="headerlink" href="#imagecalibrants-calibration-standards" title="Permalink to this headline">¶</a></h2>
85<p>GSASII powder calibrants as a dictionary of substances commonly used for powder
86calibrations for image data.</p>
87</div>
88<span class="target" id="module-GSASIIpath"></span><div class="section" id="gsasiipath-locations-updates">
89<h2><em>GSASIIpath: locations &amp; updates</em><a class="headerlink" href="#gsasiipath-locations-updates" title="Permalink to this headline">¶</a></h2>
90<p>Routines for dealing with file locations, etc.</p>
91<p>Determines the location of the compiled (.pyd or .so) libraries.</p>
92<p>Interfaces with subversion (svn):
93Determine the subversion release number by determining the highest version number
94where <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).
95Other routines will update GSASII from the subversion server if svn can be
96found.</p>
97<dl class="function">
98<dt id="GSASIIpath.GetVersionNumber">
99<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>
100<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>
101</dd></dl>
102
103<dl class="function">
104<dt id="GSASIIpath.SetVersionNumber">
105<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>
106<dd><p>Set the subversion version number</p>
107<table class="docutils field-list" frame="void" rules="none">
108<col class="field-name" />
109<col class="field-body" />
110<tbody valign="top">
111<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: 939 $&#8221;
112that is set by subversion when the file is retrieved from subversion.</td>
113</tr>
114</tbody>
115</table>
116<p>Place <tt class="docutils literal"><span class="pre">GSASIIpath.SetVersionNumber(&quot;$Revision:</span> <span class="pre">939</span> <span class="pre">$&quot;)</span></tt> in every python
117file.</p>
118</dd></dl>
119
120<dl class="function">
121<dt id="GSASIIpath.svnFindLocalChanges">
122<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>
123<dd><p>Returns a list of files that were changed locally. If no files are changed,
124the list has length 0</p>
125<table class="docutils field-list" frame="void" rules="none">
126<col class="field-name" />
127<col class="field-body" />
128<tbody valign="top">
129<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
130the current file is located</td>
131</tr>
132<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
133not a repository or svn is not found)</td>
134</tr>
135</tbody>
136</table>
137</dd></dl>
138
139<dl class="function">
140<dt id="GSASIIpath.svnGetRev">
141<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>
142<dd><p>This obtains the version number for the either the latest local last update
143or contacts the subversion server to get the latest update version (# of Head).</p>
144<table class="docutils field-list" frame="void" rules="none">
145<col class="field-name" />
146<col class="field-body" />
147<tbody valign="top">
148<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
149<li><strong>fpath</strong> &#8211; path to repository dictionary, defaults to directory where
150the current file is located</li>
151<li><strong>local</strong> &#8211; determines the type of version number, where
152True (default): returns the latest installed update
153False: returns the version number of Head on the server</li>
154</ul>
155</td>
156</tr>
157<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
158None if there is a subversion error (likely because the path is
159not a repository or svn is not found)</p>
160</td>
161</tr>
162</tbody>
163</table>
164</dd></dl>
165
166<dl class="function">
167<dt id="GSASIIpath.svnUpdateDir">
168<tt class="descclassname">GSASIIpath.</tt><tt class="descname">svnUpdateDir</tt><big>(</big><em>fpath='/Users/toby/software/G2/GSASII'</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>
169<dd><p>This performs an update of the files in a local directory from a server.</p>
170<table class="docutils field-list" frame="void" rules="none">
171<col class="field-name" />
172<col class="field-body" />
173<tbody valign="top">
174<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
175the current file is located</td>
176</tr>
177<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">A dictionary with the files that have been changed/added and
178a code describing how they have been updated (see changetype) ro
179None if there is a subversion error (likely because the path is
180not a repository or svn is not found)</td>
181</tr>
182</tbody>
183</table>
184</dd></dl>
185
186<dl class="function">
187<dt id="GSASIIpath.whichsvn">
188<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>
189<dd><p>Returns a path to the subversion exe file, if any is found.
190Searches the current path as well as subdirectory &#8220;svn&#8221; and
191&#8220;svn/bin&#8221; in the location of the GSASII source files.</p>
192<table class="docutils field-list" frame="void" rules="none">
193<col class="field-name" />
194<col class="field-body" />
195<tbody valign="top">
196<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">None if svn is not found.</td>
197</tr>
198</tbody>
199</table>
200</dd></dl>
201
202</div>
203<span class="target" id="module-GSASIIElem"></span><div class="section" id="gsasiielem-functions-for-element-types">
204<h2><em>GSASIIElem: functions for element types</em><a class="headerlink" href="#gsasiielem-functions-for-element-types" title="Permalink to this headline">¶</a></h2>
205<dl class="function">
206<dt id="GSASIIElem.CheckElement">
207<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>
208<dd><p>Check if element El is in the periodic table</p>
209<table class="docutils field-list" frame="void" rules="none">
210<col class="field-name" />
211<col class="field-body" />
212<tbody valign="top">
213<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>
214</tr>
215<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">True if the element is found</td>
216</tr>
217</tbody>
218</table>
219</dd></dl>
220
221<dl class="function">
222<dt id="GSASIIElem.ComptonFac">
223<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>
224<dd><p>compute Compton scattering factor</p>
225<table class="docutils field-list" frame="void" rules="none">
226<col class="field-name" />
227<col class="field-body" />
228<tbody valign="top">
229<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
230<li><strong>El</strong> &#8211; element dictionary</li>
231<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
232</ul>
233</td>
234</tr>
235<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">compton scattering factor</p>
236</td>
237</tr>
238</tbody>
239</table>
240</dd></dl>
241
242<dl class="function">
243<dt id="GSASIIElem.FPcalc">
244<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>
245<dd><p>Compute real &amp; imaginary resonant X-ray scattering factors</p>
246<table class="docutils field-list" frame="void" rules="none">
247<col class="field-name" />
248<col class="field-body" />
249<tbody valign="top">
250<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
251<li><strong>Orbs</strong> &#8211; list of orbital dictionaries as defined in GetXsectionCoeff</li>
252<li><strong>KEv</strong> &#8211; x-ray energy in keV</li>
253</ul>
254</td>
255</tr>
256<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>
257</td>
258</tr>
259</tbody>
260</table>
261</dd></dl>
262
263<dl class="function">
264<dt id="GSASIIElem.FixValence">
265<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>
266<dd><p>Returns the element symbol, even when a valence is present</p>
267</dd></dl>
268
269<dl class="function">
270<dt id="GSASIIElem.GetAtomInfo">
271<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>
272<dd><p>reads element information from file atmdata.dat</p>
273</dd></dl>
274
275<dl class="function">
276<dt id="GSASIIElem.GetBLtable">
277<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetBLtable</tt><big>(</big><em>General</em><big>)</big><a class="headerlink" href="#GSASIIElem.GetBLtable" title="Permalink to this definition">¶</a></dt>
278<dd><p>returns a dictionary of neutron scattering length data for atom types &amp; isotopes found in General</p>
279<table class="docutils field-list" frame="void" rules="none">
280<col class="field-name" />
281<col class="field-body" />
282<tbody valign="top">
283<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>
284</tr>
285<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>
286</tr>
287</tbody>
288</table>
289</dd></dl>
290
291<dl class="function">
292<dt id="GSASIIElem.GetFFC5">
293<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>
294<dd><p>Get 5 term form factor and Compton scattering data</p>
295<table class="docutils field-list" frame="void" rules="none">
296<col class="field-name" />
297<col class="field-body" />
298<tbody valign="top">
299<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>
300</tr>
301<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>
302</tr>
303</tbody>
304</table>
305</dd></dl>
306
307<dl class="function">
308<dt id="GSASIIElem.GetFFtable">
309<tt class="descclassname">GSASIIElem.</tt><tt class="descname">GetFFtable</tt><big>(</big><em>atomTypes</em><big>)</big><a class="headerlink" href="#GSASIIElem.GetFFtable" title="Permalink to this definition">¶</a></dt>
310<dd><p>returns a dictionary of form factor data for atom types found in atomTypes</p>
311<table class="docutils field-list" frame="void" rules="none">
312<col class="field-name" />
313<col class="field-body" />
314<tbody valign="top">
315<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>
316</tr>
317<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>
318</tr>
319</tbody>
320</table>
321</dd></dl>
322
323<dl class="function">
324<dt id="GSASIIElem.GetFormFactorCoeff">
325<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>
326<dd><p>Read X-ray form factor coefficients from <cite>atomdata.asc</cite> file</p>
327<table class="docutils field-list" frame="void" rules="none">
328<col class="field-name" />
329<col class="field-body" />
330<tbody valign="top">
331<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>
332</tr>
333<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><cite>FormFactors</cite>: list of form factor dictionaries</td>
334</tr>
335</tbody>
336</table>
337<p>Each X-ray form factor dictionary is:</p>
338<ul class="simple">
339<li><cite>Symbol</cite>: 4 character element symbol with valence (e.g. &#8216;NI+2&#8217;)</li>
340<li><cite>Z</cite>: atomic number</li>
341<li><cite>fa</cite>: 4 A coefficients</li>
342<li><cite>fb</cite>: 4 B coefficients</li>
343<li><cite>fc</cite>: C coefficient</li>
344</ul>
345</dd></dl>
346
347<dl class="function">
348<dt id="GSASIIElem.GetMagFormFacCoeff">
349<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>
350<dd><p>Read magnetic form factor data from atomdata.asc file</p>
351<table class="docutils field-list" frame="void" rules="none">
352<col class="field-name" />
353<col class="field-body" />
354<tbody valign="top">
355<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
356</tr>
357<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>
358</tr>
359</tbody>
360</table>
361<p>each dictionary contains:</p>
362<ul class="simple">
363<li>&#8216;Symbol&#8217;:Symbol</li>
364<li>&#8216;Z&#8217;:Z</li>
365<li>&#8216;mfa&#8217;: 4 MA coefficients</li>
366<li>&#8216;nfa&#8217;: 4 NA coefficients</li>
367<li>&#8216;mfb&#8217;: 4 MB coefficients</li>
368<li>&#8216;nfb&#8217;: 4 NB coefficients</li>
369<li>&#8216;mfc&#8217;: MC coefficient</li>
370<li>&#8216;nfc&#8217;: NC coefficient</li>
371</ul>
372</dd></dl>
373
374<dl class="function">
375<dt id="GSASIIElem.GetXsectionCoeff">
376<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>
377<dd><p>Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm</p>
378<table class="docutils field-list" frame="void" rules="none">
379<col class="field-name" />
380<col class="field-body" />
381<tbody valign="top">
382<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>El</strong> &#8211; 2 character element symbol</td>
383</tr>
384<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>
385</tr>
386</tbody>
387</table>
388<p>each dictionary is:</p>
389<ul class="simple">
390<li>&#8216;OrbName&#8217;: Orbital name read from file</li>
391<li>&#8216;IfBe&#8217; 0/2 depending on orbital</li>
392<li>&#8216;BindEn&#8217;: binding energy</li>
393<li>&#8216;BB&#8217;: BindEn/0.02721</li>
394<li>&#8216;XSectIP&#8217;: 5 cross section inflection points</li>
395<li>&#8216;ElEterm&#8217;: energy correction term</li>
396<li>&#8216;SEdge&#8217;: absorption edge for orbital</li>
397<li>&#8216;Nval&#8217;: 10/11 depending on IfBe</li>
398<li>&#8216;LEner&#8217;: 10/11 values of log(energy)</li>
399<li>&#8216;LXSect&#8217;: 10/11 values of log(cross section)</li>
400</ul>
401</dd></dl>
402
403<dl class="function">
404<dt id="GSASIIElem.ScatFac">
405<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>
406<dd><p>compute value of form factor</p>
407<table class="docutils field-list" frame="void" rules="none">
408<col class="field-name" />
409<col class="field-body" />
410<tbody valign="top">
411<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
412<li><strong>El</strong> &#8211; element dictionary defined in GetFormFactorCoeff</li>
413<li><strong>SQ</strong> &#8211; (sin-theta/lambda)**2</li>
414</ul>
415</td>
416</tr>
417<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>
418</td>
419</tr>
420</tbody>
421</table>
422</dd></dl>
423
424<dl class="function">
425<dt id="GSASIIElem.getBLvalues">
426<tt class="descclassname">GSASIIElem.</tt><tt class="descname">getBLvalues</tt><big>(</big><em>BLtables</em><big>)</big><a class="headerlink" href="#GSASIIElem.getBLvalues" title="Permalink to this definition">¶</a></dt>
427<dd><p>Needs a doc string</p>
428</dd></dl>
429
430<dl class="function">
431<dt id="GSASIIElem.getFFvalues">
432<tt class="descclassname">GSASIIElem.</tt><tt class="descname">getFFvalues</tt><big>(</big><em>FFtables</em>, <em>SQ</em><big>)</big><a class="headerlink" href="#GSASIIElem.getFFvalues" title="Permalink to this definition">¶</a></dt>
433<dd><p>Needs a doc string</p>
434</dd></dl>
435
436</div>
437<span class="target" id="module-GSASIIlattice"></span><div class="section" id="gsasiilattice-unit-cells">
438<h2><em>GSASIIlattice: Unit cells</em><a class="headerlink" href="#gsasiilattice-unit-cells" title="Permalink to this headline">¶</a></h2>
439<p>Perform lattice-related computations</p>
440<dl class="function">
441<dt id="GSASIIlattice.A2Gmat">
442<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>
443<dd><p>Fill real &amp; reciprocal metric tensor (G) from A</p>
444<table class="docutils field-list" frame="void" rules="none">
445<col class="field-name" />
446<col class="field-body" />
447<tbody valign="top">
448<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
449<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
450<li><strong>inverse</strong> (<em>bool</em>) &#8211; if True return bot G and g; else just G</li>
451</ul>
452</td>
453</tr>
454<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>
455</td>
456</tr>
457</tbody>
458</table>
459</dd></dl>
460
461<dl class="function">
462<dt id="GSASIIlattice.A2cell">
463<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>
464<dd><p>Compute unit cell constants from A</p>
465<table class="docutils field-list" frame="void" rules="none">
466<col class="field-name" />
467<col class="field-body" />
468<tbody valign="top">
469<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>
470</tr>
471<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>
472</tr>
473</tbody>
474</table>
475</dd></dl>
476
477<dl class="function">
478<dt id="GSASIIlattice.A2invcell">
479<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>
480<dd><p>Compute reciprocal unit cell constants from A
481returns tuple with a*,b*,c*,alpha*, beta*, gamma* (degrees)</p>
482</dd></dl>
483
484<dl class="function">
485<dt id="GSASIIlattice.CellAbsorption">
486<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>
487<dd><p>Compute unit cell absorption</p>
488<table class="docutils field-list" frame="void" rules="none">
489<col class="field-name" />
490<col class="field-body" />
491<tbody valign="top">
492<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
493<li><strong>ElList</strong> (<em>dict</em>) &#8211; dictionary of element contents including mu and
494number of atoms be cell</li>
495<li><strong>Volume</strong> (<em>float</em>) &#8211; unit cell volume</li>
496</ul>
497</td>
498</tr>
499<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">mu-total/Volume</p>
500</td>
501</tr>
502</tbody>
503</table>
504</dd></dl>
505
506<dl class="function">
507<dt id="GSASIIlattice.CellBlock">
508<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>
509<dd><p>Generate block of unit cells n*n*n on a side; [0,0,0] centered, n = 2*nCells+1
510currently only works for nCells = 0 or 1 (not &gt;1)</p>
511</dd></dl>
512
513<dl class="function">
514<dt id="GSASIIlattice.CentCheck">
515<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>
516<dd><p>needs doc string</p>
517</dd></dl>
518
519<dl class="function">
520<dt id="GSASIIlattice.CosSinAngle">
521<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>
522<dd><p>calculate sin &amp; cos of angle betwee U &amp; V in generalized coordinates
523defined by metric tensor G</p>
524<table class="docutils field-list" frame="void" rules="none">
525<col class="field-name" />
526<col class="field-body" />
527<tbody valign="top">
528<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
529<li><strong>U</strong> &#8211; 3-vectors assume numpy arrays</li>
530<li><strong>V</strong> &#8211; 3-vectors assume numpy arrays</li>
531<li><strong>G</strong> &#8211; metric tensor for U &amp; V defined space assume numpy array</li>
532</ul>
533</td>
534</tr>
535<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>
536</td>
537</tr>
538</tbody>
539</table>
540</dd></dl>
541
542<dl class="function">
543<dt id="GSASIIlattice.CrsAng">
544<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>
545<dd><p>needs doc string</p>
546</dd></dl>
547
548<dl class="function">
549<dt id="GSASIIlattice.Flnh">
550<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>
551<dd><p>needs doc string</p>
552</dd></dl>
553
554<dl class="function">
555<dt id="GSASIIlattice.GenHBravais">
556<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>
557<dd><p>Generate the positionally unique powder diffraction reflections</p>
558<table class="docutils field-list" frame="void" rules="none">
559<col class="field-name" />
560<col class="field-body" />
561<tbody valign="top">
562<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
563<li><strong>dmin</strong> &#8211; minimum d-spacing in A</li>
564<li><strong>Bravais</strong> &#8211; lattice type (see GetBraviasNum). Bravais is one of::
5650 F cubic
5661 I cubic
5672 P cubic
5683 R hexagonal (trigonal not rhombohedral)
5694 P hexagonal
5705 I tetragonal
5716 P tetragonal
5727 F orthorhombic
5738 I orthorhombic
5749 C orthorhombic
57510 P orthorhombic
57611 C monoclinic
57712 P monoclinic
57813 P triclinic</li>
579<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
580</ul>
581</td>
582</tr>
583<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>
584</td>
585</tr>
586</tbody>
587</table>
588</dd></dl>
589
590<dl class="function">
591<dt id="GSASIIlattice.GenHLaue">
592<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>
593<dd><p>Generate the crystallographically unique powder diffraction reflections
594for a lattice and Bravais type</p>
595<table class="docutils field-list" frame="void" rules="none">
596<col class="field-name" />
597<col class="field-body" />
598<tbody valign="top">
599<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
600<li><strong>dmin</strong> &#8211; minimum d-spacing</li>
601<li><strong>SGData</strong> &#8211; <p>space group dictionary with at least</p>
602<ul>
603<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>
604<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>
605<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>
606</ul>
607</li>
608<li><strong>A</strong> &#8211; reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]</li>
609</ul>
610</td>
611</tr>
612<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
613part of reciprocal space ignoring anomalous dispersion</p>
614</td>
615</tr>
616</tbody>
617</table>
618</dd></dl>
619
620<dl class="function">
621<dt id="GSASIIlattice.GenSHCoeff">
622<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>
623<dd><p>needs doc string</p>
624</dd></dl>
625
626<dl class="function">
627<dt id="GSASIIlattice.GetBraviasNum">
628<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>
629<dd><p>Determine the Bravais lattice number, as used in GenHBravais</p>
630<table class="docutils field-list" frame="void" rules="none">
631<col class="field-name" />
632<col class="field-body" />
633<tbody valign="top">
634<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
635<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>
636<li><strong>system</strong> &#8211; one of &#8216;cubic&#8217;, &#8216;hexagonal&#8217;, &#8216;tetragonal&#8217;, &#8216;orthorhombic&#8217;, &#8216;trigonal&#8217; (for R)
637&#8216;monoclinic&#8217;, &#8216;triclinic&#8217; (see SGSys from GSASIIspc.SpcGroup)</li>
638</ul>
639</td>
640</tr>
641<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
642or throws a ValueError exception if the combination of center, system is not found (i.e. non-standard)</p>
643</td>
644</tr>
645</tbody>
646</table>
647</dd></dl>
648
649<dl class="function">
650<dt id="GSASIIlattice.GetKcl">
651<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>
652<dd><p>needs doc string</p>
653</dd></dl>
654
655<dl class="function">
656<dt id="GSASIIlattice.GetKclKsl">
657<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>
658<dd><p>This is used for spherical harmonics description of preferred orientation;
659cylindrical symmetry only (M=0) and no sample angle derivatives returned</p>
660</dd></dl>
661
662<dl class="function">
663<dt id="GSASIIlattice.GetKsl">
664<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>
665<dd><p>needs doc string</p>
666</dd></dl>
667
668<dl class="function">
669<dt id="GSASIIlattice.Glnh">
670<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>
671<dd><p>needs doc string</p>
672</dd></dl>
673
674<dl class="function">
675<dt id="GSASIIlattice.Gmat2A">
676<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>
677<dd><p>Extract A from reciprocal metric tensor (G)</p>
678<table class="docutils field-list" frame="void" rules="none">
679<col class="field-name" />
680<col class="field-body" />
681<tbody valign="top">
682<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>
683</tr>
684<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>
685</tr>
686</tbody>
687</table>
688</dd></dl>
689
690<dl class="function">
691<dt id="GSASIIlattice.Gmat2AB">
692<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>
693<dd><p>Computes orthogonalization matrix from reciprocal metric tensor G</p>
694<table class="docutils field-list" frame="void" rules="none">
695<col class="field-name" />
696<col class="field-body" />
697<tbody valign="top">
698<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">
699<li>A for crystal to Cartesian transformations A*x = np.inner(A,x) = X</li>
700<li>B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</li>
701</ul>
702</td>
703</tr>
704</tbody>
705</table>
706</dd></dl>
707
708<dl class="function">
709<dt id="GSASIIlattice.Gmat2cell">
710<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>
711<dd><p>Compute real/reciprocal lattice parameters from real/reciprocal metric tensor (g/G)
712The math works the same either way.</p>
713<table class="docutils field-list" frame="void" rules="none">
714<col class="field-name" />
715<col class="field-body" />
716<tbody valign="top">
717<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>
718</tr>
719<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>
720</tr>
721</tbody>
722</table>
723</dd></dl>
724
725<dl class="function">
726<dt id="GSASIIlattice.Hx2Rh">
727<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>
728<dd><p>needs doc string</p>
729</dd></dl>
730
731<dl class="function">
732<dt id="GSASIIlattice.MaxIndex">
733<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>
734<dd><p>needs doc string</p>
735</dd></dl>
736
737<dl class="function">
738<dt id="GSASIIlattice.OdfChk">
739<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>
740<dd><p>needs doc string</p>
741</dd></dl>
742
743<dl class="function">
744<dt id="GSASIIlattice.Rh2Hx">
745<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>
746<dd><p>needs doc string</p>
747</dd></dl>
748
749<dl class="function">
750<dt id="GSASIIlattice.SamAng">
751<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>
752<dd><p>Compute sample orientation angles vs laboratory coord. system</p>
753<table class="docutils field-list" frame="void" rules="none">
754<col class="field-name" />
755<col class="field-body" />
756<tbody valign="top">
757<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
758<li><strong>Tth</strong> &#8211; Signed theta</li>
759<li><strong>Gangls</strong> &#8211; Sample goniometer angles phi,chi,omega,azmuth</li>
760<li><strong>Sangl</strong> &#8211; Sample angle zeros om-0, chi-0, phi-0</li>
761<li><strong>IFCoup</strong> &#8211; True if omega &amp; 2-theta coupled in CW scan</li>
762</ul>
763</td>
764</tr>
765<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">psi,gam:    Sample odf angles                             
766dPSdA,dGMdA:    Angle zero derivatives</p>
767</td>
768</tr>
769</tbody>
770</table>
771</dd></dl>
772
773<dl class="function">
774<dt id="GSASIIlattice.SwapIndx">
775<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>
776<dd><p>needs doc string</p>
777</dd></dl>
778
779<dl class="function">
780<dt id="GSASIIlattice.U6toUij">
781<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>
782<dd><p>Fill matrix (Uij) from U6 = [U11,U22,U33,U12,U13,U23]
783NB: there is a non numpy version in GSASIIspc: U2Uij</p>
784<table class="docutils field-list" frame="void" rules="none">
785<col class="field-name" />
786<col class="field-body" />
787<tbody valign="top">
788<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>
789</tr>
790<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">Uij - numpy [3][3] array of uij</td>
791</tr>
792</tbody>
793</table>
794</dd></dl>
795
796<dl class="function">
797<dt id="GSASIIlattice.Uij2betaij">
798<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>
799<dd><p>Convert Uij to beta-ij tensors &#8211; stub for eventual completion</p>
800<table class="docutils field-list" frame="void" rules="none">
801<col class="field-name" />
802<col class="field-body" />
803<tbody valign="top">
804<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
805<li><strong>Uij</strong> &#8211; numpy array [Uij]</li>
806<li><strong>G</strong> &#8211; reciprocal metric tensor</li>
807</ul>
808</td>
809</tr>
810<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>
811</td>
812</tr>
813</tbody>
814</table>
815</dd></dl>
816
817<dl class="function">
818<dt id="GSASIIlattice.UijtoU6">
819<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>
820<dd><p>Fill vector [U11,U22,U33,U12,U13,U23] from Uij
821NB: there is a non numpy version in GSASIIspc: Uij2U</p>
822</dd></dl>
823
824<dl class="function">
825<dt id="GSASIIlattice.calc_V">
826<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>
827<dd><p>Compute the real lattice volume (V) from A</p>
828</dd></dl>
829
830<dl class="function">
831<dt id="GSASIIlattice.calc_rDsq">
832<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>
833<dd><p>needs doc string</p>
834</dd></dl>
835
836<dl class="function">
837<dt id="GSASIIlattice.calc_rDsq2">
838<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>
839<dd><p>needs doc string</p>
840</dd></dl>
841
842<dl class="function">
843<dt id="GSASIIlattice.calc_rDsqZ">
844<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>
845<dd><p>needs doc string</p>
846</dd></dl>
847
848<dl class="function">
849<dt id="GSASIIlattice.calc_rV">
850<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>
851<dd><p>Compute the reciprocal lattice volume (V*) from A</p>
852</dd></dl>
853
854<dl class="function">
855<dt id="GSASIIlattice.calc_rVsq">
856<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>
857<dd><p>Compute the square of the reciprocal lattice volume (1/V**2) from A&#8217;</p>
858</dd></dl>
859
860<dl class="function">
861<dt id="GSASIIlattice.cell2A">
862<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>
863<dd><p>Obtain A = [G11,G22,G33,2*G12,2*G13,2*G23] from lattice parameters</p>
864<table class="docutils field-list" frame="void" rules="none">
865<col class="field-name" />
866<col class="field-body" />
867<tbody valign="top">
868<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>
869</tr>
870<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">G reciprocal metric tensor as 3x3 numpy array</td>
871</tr>
872</tbody>
873</table>
874</dd></dl>
875
876<dl class="function">
877<dt id="GSASIIlattice.cell2AB">
878<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>
879<dd><p>Computes orthogonalization matrix from unit cell constants</p>
880<table class="docutils field-list" frame="void" rules="none">
881<col class="field-name" />
882<col class="field-body" />
883<tbody valign="top">
884<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>
885</tr>
886<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">tuple of two 3x3 numpy arrays (A,B)
887A for crystal to Cartesian transformations A*x = np.inner(A,x) = X
888B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x</td>
889</tr>
890</tbody>
891</table>
892</dd></dl>
893
894<dl class="function">
895<dt id="GSASIIlattice.cell2Gmat">
896<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>
897<dd><p>Compute real and reciprocal lattice metric tensor from unit cell constants</p>
898<table class="docutils field-list" frame="void" rules="none">
899<col class="field-name" />
900<col class="field-body" />
901<tbody valign="top">
902<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>cell</strong> &#8211; tuple with a,b,c,alpha, beta, gamma (degrees)</td>
903</tr>
904<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>
905</tr>
906</tbody>
907</table>
908</dd></dl>
909
910<dl class="function">
911<dt id="GSASIIlattice.combinations">
912<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>
913<dd><p>take n distinct items, order matters</p>
914</dd></dl>
915
916<dl class="function">
917<dt id="GSASIIlattice.criticalEllipse">
918<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>
919<dd><p>Calculate critical values for probability ellipsoids from probability</p>
920</dd></dl>
921
922<dl class="function">
923<dt id="GSASIIlattice.fillgmat">
924<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>
925<dd><p>Compute lattice metric tensor from unit cell constants</p>
926<table class="docutils field-list" frame="void" rules="none">
927<col class="field-name" />
928<col class="field-body" />
929<tbody valign="top">
930<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>
931</tr>
932<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">3x3 numpy array</td>
933</tr>
934</tbody>
935</table>
936</dd></dl>
937
938<dl class="function">
939<dt id="GSASIIlattice.getHKLmax">
940<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>
941<dd><p>finds maximum allowed hkl for given A within dmin</p>
942</dd></dl>
943
944<dl class="function">
945<dt id="GSASIIlattice.invcell2Gmat">
946<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>
947<dd><p>Compute real and reciprocal lattice metric tensor from reciprocal
948unit cell constants</p>
949<table class="docutils field-list" frame="void" rules="none">
950<col class="field-name" />
951<col class="field-body" />
952<tbody valign="top">
953<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>
954</tr>
955<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>
956</tr>
957</tbody>
958</table>
959</dd></dl>
960
961<dl class="function">
962<dt id="GSASIIlattice.invpolfcal">
963<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>
964<dd><p>needs doc string</p>
965</dd></dl>
966
967<dl class="function">
968<dt id="GSASIIlattice.permutations">
969<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>
970<dd><p>take all items, order matters</p>
971</dd></dl>
972
973<dl class="function">
974<dt id="GSASIIlattice.polfcal">
975<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>
976<dd><p>needs doc string</p>
977</dd></dl>
978
979<dl class="function">
980<dt id="GSASIIlattice.rotdMat">
981<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>
982<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2)</p>
983<table class="docutils field-list" frame="void" rules="none">
984<col class="field-name" />
985<col class="field-body" />
986<tbody valign="top">
987<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
988<li><strong>angle</strong> &#8211; angle in degrees</li>
989<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
990</ul>
991</td>
992</tr>
993<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>
994</td>
995</tr>
996</tbody>
997</table>
998</dd></dl>
999
1000<dl class="function">
1001<dt id="GSASIIlattice.rotdMat4">
1002<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>
1003<dd><p>Prepare rotation matrix for angle in degrees about axis(=0,1,2) with scaling for OpenGL</p>
1004<table class="docutils field-list" frame="void" rules="none">
1005<col class="field-name" />
1006<col class="field-body" />
1007<tbody valign="top">
1008<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1009<li><strong>angle</strong> &#8211; angle in degrees</li>
1010<li><strong>axis</strong> &#8211; axis (0,1,2 = x,y,z) about which for the rotation</li>
1011</ul>
1012</td>
1013</tr>
1014<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>
1015</td>
1016</tr>
1017</tbody>
1018</table>
1019</dd></dl>
1020
1021<dl class="function">
1022<dt id="GSASIIlattice.sec2HMS">
1023<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>
1024<dd><p>Convert time in sec to H:M:S string</p>
1025<table class="docutils field-list" frame="void" rules="none">
1026<col class="field-name" />
1027<col class="field-body" />
1028<tbody valign="top">
1029<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>sec</strong> &#8211; time in seconds</td>
1030</tr>
1031<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">H:M:S string (to nearest 100th second)</td>
1032</tr>
1033</tbody>
1034</table>
1035</dd></dl>
1036
1037<dl class="function">
1038<dt id="GSASIIlattice.selections">
1039<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>
1040<dd><p>take n (not necessarily distinct) items, order matters</p>
1041</dd></dl>
1042
1043<dl class="data">
1044<dt id="GSASIIlattice.selftestlist">
1045<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x17d4a070&gt;, &lt;function test1 at 0x17d4a0b0&gt;, &lt;function test2 at 0x17d4a0f0&gt;, &lt;function test3 at 0x17d4a130&gt;, &lt;function test4 at 0x17d4a170&gt;, &lt;function test5 at 0x17d4a1b0&gt;, &lt;function test6 at 0x17d4a1f0&gt;, &lt;function test7 at 0x17d4a230&gt;, &lt;function test8 at 0x17d4a270&gt;, &lt;function test9 at 0x17d4a2b0&gt;]</em><a class="headerlink" href="#GSASIIlattice.selftestlist" title="Permalink to this definition">¶</a></dt>
1046<dd><p>Defines a list of self-tests</p>
1047</dd></dl>
1048
1049<dl class="function">
1050<dt id="GSASIIlattice.sortHKLd">
1051<tt class="descclassname">GSASIIlattice.</tt><tt class="descname">sortHKLd</tt><big>(</big><em>HKLd</em>, <em>ifreverse</em>, <em>ifdup</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>
1052<dd><p>needs doc string</p>
1053<table class="docutils field-list" frame="void" rules="none">
1054<col class="field-name" />
1055<col class="field-body" />
1056<tbody valign="top">
1057<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
1058<li><strong>HKLd</strong> &#8211; a list of [h,k,l,d,...];</li>
1059<li><strong>ifreverse</strong> &#8211; True for largest d first</li>
1060<li><strong>ifdup</strong> &#8211; True if duplicate d-spacings allowed</li>
1061</ul>
1062</td>
1063</tr>
1064</tbody>
1065</table>
1066</dd></dl>
1067
1068<dl class="function">
1069<dt id="GSASIIlattice.test1">
1070<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>
1071<dd><p>test cell2A and A2Gmat</p>
1072</dd></dl>
1073
1074<dl class="function">
1075<dt id="GSASIIlattice.test2">
1076<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>
1077<dd><p>test Gmat2A, A2cell, A2Gmat, Gmat2cell</p>
1078</dd></dl>
1079
1080<dl class="function">
1081<dt id="GSASIIlattice.test3">
1082<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>
1083<dd><p>test invcell2Gmat</p>
1084</dd></dl>
1085
1086<dl class="function">
1087<dt id="GSASIIlattice.test4">
1088<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>
1089<dd><p>test calc_rVsq, calc_rV, calc_V</p>
1090</dd></dl>
1091
1092<dl class="function">
1093<dt id="GSASIIlattice.test5">
1094<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>
1095<dd><p>test A2invcell</p>
1096</dd></dl>
1097
1098<dl class="function">
1099<dt id="GSASIIlattice.test6">
1100<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>
1101<dd><p>test cell2AB</p>
1102</dd></dl>
1103
1104<dl class="function">
1105<dt id="GSASIIlattice.test7">
1106<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>
1107<dd><p>test GetBraviasNum(...) and GenHBravais(...)</p>
1108</dd></dl>
1109
1110<dl class="function">
1111<dt id="GSASIIlattice.test8">
1112<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>
1113<dd><p>test GenHLaue</p>
1114</dd></dl>
1115
1116<dl class="function">
1117<dt id="GSASIIlattice.test9">
1118<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>
1119<dd><p>test GenHLaue</p>
1120</dd></dl>
1121
1122<dl class="function">
1123<dt id="GSASIIlattice.textureIndex">
1124<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>
1125<dd><p>needs doc string</p>
1126</dd></dl>
1127
1128<dl class="function">
1129<dt id="GSASIIlattice.uniqueCombinations">
1130<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>
1131<dd><p>take n distinct items, order is irrelevant</p>
1132</dd></dl>
1133
1134</div>
1135<span class="target" id="module-GSASIIspc"></span><div class="section" id="gsasiispc-space-group-module">
1136<h2><em>GSASIIspc: Space group module</em><a class="headerlink" href="#gsasiispc-space-group-module" title="Permalink to this headline">¶</a></h2>
1137<p>Space group interpretation routines. Note that space group information is
1138stored in a <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group (SGData)</em></a> object.</p>
1139<dl class="function">
1140<dt id="GSASIIspc.ApplyStringOps">
1141<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>
1142<dd><p>Needs a doc string</p>
1143</dd></dl>
1144
1145<dl class="function">
1146<dt id="GSASIIspc.ElemPosition">
1147<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>
1148<dd><p>Under development.
1149Object here is to return a list of symmetry element types and locations suitable
1150for say drawing them.
1151So far I have the element type... getting all possible locations without lookup may be impossible!</p>
1152</dd></dl>
1153
1154<dl class="function">
1155<dt id="GSASIIspc.GenAtom">
1156<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>
1157<dd><p>Generates the equivalent positions for a specified coordinate and space group</p>
1158<table class="docutils field-list" frame="void" rules="none">
1159<col class="field-name" />
1160<col class="field-body" />
1161<tbody valign="top">
1162<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1163<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
1164<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>
1165<li><strong>All</strong> &#8211; True return all equivalent positions including duplicates;
1166False return only unique positions</li>
1167<li><strong>Uij</strong> &#8211; [U11,U22,U33,U12,U13,U23] or [] if no Uij</li>
1168<li><strong>Move</strong> &#8211; True move generated atom positions to be inside cell
1169False do not move atoms</li>
1170</ul>
1171</td>
1172</tr>
1173<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>[[XYZEquiv],Idup,[UijEquiv]]</p>
1174<ul class="simple">
1175<li>[XYZEquiv] is list of equivalent positions (XYZ is first entry)</li>
1176<li>Idup = [-][C]SS where SS is the symmetry operator number (1-24), C (if not 0,0,0)</li>
1177<li>is centering operator number (1-4) and - is for inversion
1178Cell = unit cell translations needed to put new positions inside cell
1179[UijEquiv] - equivalent Uij; absent if no Uij given</li>
1180</ul>
1181</p>
1182</td>
1183</tr>
1184</tbody>
1185</table>
1186</dd></dl>
1187
1188<dl class="function">
1189<dt id="GSASIIspc.GenHKLf">
1190<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>
1191<dd><p>Uses old GSAS Fortran routine genhkl.for</p>
1192<table class="docutils field-list" frame="void" rules="none">
1193<col class="field-name" />
1194<col class="field-body" />
1195<tbody valign="top">
1196<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1197<li><strong>HKL</strong> &#8211; [h,k,l]</li>
1198<li><strong>SGData</strong> &#8211; space group data obtained from SpcGroup</li>
1199</ul>
1200</td>
1201</tr>
1202<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>
1203<ul class="simple">
1204<li>iabsnt = True is reflection is forbidden by symmetry</li>
1205<li>mulp = reflection multiplicity including Friedel pairs</li>
1206<li>Uniq = numpy array of equivalent hkl in descending order of h,k,l</li>
1207</ul>
1208</p>
1209</td>
1210</tr>
1211</tbody>
1212</table>
1213</dd></dl>
1214
1215<dl class="function">
1216<dt id="GSASIIspc.GetCSuinel">
1217<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>
1218<dd><p>returns Uij terms, multipliers, GUI flags &amp; Uiso2Uij multipliers</p>
1219</dd></dl>
1220
1221<dl class="function">
1222<dt id="GSASIIspc.GetCSxinel">
1223<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>
1224<dd><p>Needs a doc string</p>
1225</dd></dl>
1226
1227<dl class="function">
1228<dt id="GSASIIspc.GetKNsym">
1229<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>
1230<dd><p>Needs a doc string</p>
1231</dd></dl>
1232
1233<dl class="function">
1234<dt id="GSASIIspc.GetNXUPQsym">
1235<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>
1236<dd><p>Needs a doc string</p>
1237</dd></dl>
1238
1239<dl class="function">
1240<dt id="GSASIIspc.GetOprPtrName">
1241<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>
1242<dd><p>Needs a doc string</p>
1243</dd></dl>
1244
1245<dl class="function">
1246<dt id="GSASIIspc.HStrainNames">
1247<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>
1248<dd><p>Needs a doc string</p>
1249</dd></dl>
1250
1251<dl class="function">
1252<dt id="GSASIIspc.Latt2text">
1253<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>
1254<dd><p>From lattice type (&#8216;P&#8217;,A&#8217;, etc.) returns &#8216;;&#8217; delimited cell centering vectors</p>
1255</dd></dl>
1256
1257<dl class="function">
1258<dt id="GSASIIspc.MT2text">
1259<tt class="descclassname">GSASIIspc.</tt><tt class="descname">MT2text</tt><big>(</big><em>M</em>, <em>T</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>
1260<dd><p>From space group matrix/translation operator returns text version</p>
1261</dd></dl>
1262
1263<dl class="function">
1264<dt id="GSASIIspc.MoveToUnitCell">
1265<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>
1266<dd><p>Translates a set of coordinates so that all values are &gt;=0 and &lt; 1</p>
1267<table class="docutils field-list" frame="void" rules="none">
1268<col class="field-name" />
1269<col class="field-body" />
1270<tbody valign="top">
1271<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>
1272</tr>
1273<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>
1274</tr>
1275</tbody>
1276</table>
1277</dd></dl>
1278
1279<dl class="function">
1280<dt id="GSASIIspc.Muiso2Shkl">
1281<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>
1282<dd><p>this is to convert isotropic mustrain to generalized Shkls - doesn&#8217;t work just now</p>
1283</dd></dl>
1284
1285<dl class="function">
1286<dt id="GSASIIspc.MustrainCoeff">
1287<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>
1288<dd><p>Needs a doc string</p>
1289</dd></dl>
1290
1291<dl class="function">
1292<dt id="GSASIIspc.MustrainNames">
1293<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>
1294<dd><p>Needs a doc string</p>
1295</dd></dl>
1296
1297<dl class="function">
1298<dt id="GSASIIspc.Opposite">
1299<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>
1300<dd><dl class="docutils">
1301<dt>Gives opposite corner, edge or face of unit cell for position within tolerance. </dt>
1302<dd>Result may be just outside the cell within tolerance</dd>
1303</dl>
1304<table class="docutils field-list" frame="void" rules="none">
1305<col class="field-name" />
1306<col class="field-body" />
1307<tbody valign="top">
1308<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1309<li><strong>XYZ</strong> &#8211; 0 &gt;= np.array[x,y,z] &gt; 1 as by MoveToUnitCell</li>
1310<li><strong>toler</strong> &#8211; unit cell fraction tolerance making opposite</li>
1311</ul>
1312</td>
1313</tr>
1314<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>
1315</td>
1316</tr>
1317</tbody>
1318</table>
1319</dd></dl>
1320
1321<dl class="function">
1322<dt id="GSASIIspc.SGErrors">
1323<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>
1324<dd><p>Interprets the error message code from SpcGroup. Used in SpaceGroup.</p>
1325<table class="docutils field-list" frame="void" rules="none">
1326<col class="field-name" />
1327<col class="field-body" />
1328<tbody valign="top">
1329<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>
1330</tr>
1331<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>
1332</tr>
1333</tbody>
1334</table>
1335</dd></dl>
1336
1337<dl class="function">
1338<dt id="GSASIIspc.SGPrint">
1339<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>
1340<dd><p>Print the output of SpcGroup in a nicely formatted way. Used in SpaceGroup</p>
1341<table class="docutils field-list" frame="void" rules="none">
1342<col class="field-name" />
1343<col class="field-body" />
1344<tbody valign="top">
1345<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>
1346</tr>
1347<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">SGText - list of strings with the space group details</td>
1348</tr>
1349</tbody>
1350</table>
1351</dd></dl>
1352
1353<dl class="function">
1354<dt id="GSASIIspc.SGpolar">
1355<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>
1356<dd><p>Determine identity of polar axes if any</p>
1357</dd></dl>
1358
1359<dl class="function">
1360<dt id="GSASIIspc.SpaceGroup">
1361<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>
1362<dd><p>Print the output of SpcGroup in a nicely formatted way.</p>
1363<table class="docutils field-list" frame="void" rules="none">
1364<col class="field-name" />
1365<col class="field-body" />
1366<tbody valign="top">
1367<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>
1368</tr>
1369<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">nothing</td>
1370</tr>
1371</tbody>
1372</table>
1373</dd></dl>
1374
1375<dl class="function">
1376<dt id="GSASIIspc.SpcGroup">
1377<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>
1378<dd><p>Determines cell and symmetry information from a short H-M space group name</p>
1379<table class="docutils field-list" frame="void" rules="none">
1380<col class="field-name" />
1381<col class="field-body" />
1382<tbody valign="top">
1383<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>
1384</tr>
1385<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(SGError,SGData)
1386* SGError = 0 for no errors; &gt;0 for errors (see SGErrors below for details)
1387* SGData - is a dict (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>) with entries:<blockquote>
1388<div><ul class="simple">
1389<li>&#8216;SpGrp&#8217;: space group symbol, slightly cleaned up</li>
1390<li>&#8216;Laue&#8217;:  one of &#8216;-1&#8217;, &#8216;2/m&#8217;, &#8216;mmm&#8217;, &#8216;4/m&#8217;, &#8216;4/mmm&#8217;, &#8216;3R&#8217;,
1391&#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>
1392<li>&#8216;SGInv&#8217;: boolean; True if centrosymmetric, False if not</li>
1393<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>
1394<li>&#8216;SGUniq&#8217;: one of &#8216;a&#8217;, &#8216;b&#8217;, &#8216;c&#8217; if monoclinic, &#8216;&#8217; otherwise</li>
1395<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
1396<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
1397<li>&#8216;SGSys&#8217;: one of &#8216;triclinic&#8217;, &#8216;monoclinic&#8217;, &#8216;orthorhombic&#8217;,
1398&#8216;tetragonal&#8217;, &#8216;rhombohedral&#8217;, &#8216;trigonal&#8217;, &#8216;hexagonal&#8217;, &#8216;cubic&#8217;</li>
1399<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;,
1400&#8216;xyz&#8217;, &#8216;111&#8217; for arbitrary axes</li>
1401</ul>
1402</div></blockquote>
1403</td>
1404</tr>
1405</tbody>
1406</table>
1407</dd></dl>
1408
1409<dl class="function">
1410<dt id="GSASIIspc.StandardizeSpcName">
1411<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>
1412<dd><p>Accept a spacegroup name where spaces may have not been used
1413in the names according to the GSAS convention (spaces between symmetry
1414for each axis) and return the space group name as used in GSAS</p>
1415</dd></dl>
1416
1417<dl class="function">
1418<dt id="GSASIIspc.StringOpsProd">
1419<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>
1420<dd><p>Find A*B where A &amp; B are in strings &#8216;-&#8216; + &#8216;100*c+n&#8217; + &#8216;+ijk&#8217;
1421where &#8216;-&#8216; indicates inversion, c(&gt;0) is the cell centering operator,
1422n is operator number from SgOps and ijk are unit cell translations (each may be &lt;0).
1423Should return resultant string - C. SGData - dictionary using entries:</p>
1424<blockquote>
1425<div><ul class="simple">
1426<li>&#8216;SGCen&#8217;: cell centering vectors [0,0,0] at least</li>
1427<li>&#8216;SGOps&#8217;: symmetry operations as [M,T] so that M*x+T = x&#8217;</li>
1428</ul>
1429</div></blockquote>
1430</dd></dl>
1431
1432<dl class="function">
1433<dt id="GSASIIspc.SytSym">
1434<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>
1435<dd><p>Generates the number of equivalent positions and a site symmetry code for a specified coordinate and space group</p>
1436<table class="docutils field-list" frame="void" rules="none">
1437<col class="field-name" />
1438<col class="field-body" />
1439<tbody valign="top">
1440<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
1441<li><strong>XYZ</strong> &#8211; an array, tuple or list containing 3 elements: x, y &amp; z</li>
1442<li><strong>SGData</strong> &#8211; from SpcGroup</li>
1443</ul>
1444</td>
1445</tr>
1446<tr class="field-even field"><th class="field-name">Returns :</th><td class="field-body"><p class="first">a two element tuple:</p>
1447<ul class="last simple">
1448<li>The 1st element is a code for the site symmetry (see GetKNsym)</li>
1449<li>The 2nd element is the site multiplicity</li>
1450</ul>
1451</td>
1452</tr>
1453</tbody>
1454</table>
1455</dd></dl>
1456
1457<dl class="data">
1458<dt id="GSASIIspc.selftestlist">
1459<tt class="descclassname">GSASIIspc.</tt><tt class="descname">selftestlist</tt><em class="property"> = [&lt;function test0 at 0x17d4a2f0&gt;, &lt;function test1 at 0x17d4a730&gt;, &lt;function test2 at 0x17d4a870&gt;, &lt;function test3 at 0x17d4a9b0&gt;]</em><a class="headerlink" href="#GSASIIspc.selftestlist" title="Permalink to this definition">¶</a></dt>
1460<dd><p>Defines a list of self-tests</p>
1461</dd></dl>
1462
1463<dl class="function">
1464<dt id="GSASIIspc.test0">
1465<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>
1466<dd><p>self-test #0: exercise MoveToUnitCell</p>
1467</dd></dl>
1468
1469<dl class="function">
1470<dt id="GSASIIspc.test1">
1471<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>
1472<dd><p>self-test #1: SpcGroup and SGPrint against previous results</p>
1473</dd></dl>
1474
1475<dl class="function">
1476<dt id="GSASIIspc.test2">
1477<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>
1478<dd><p>self-test #2: SpcGroup against cctbx (sgtbx) computations</p>
1479</dd></dl>
1480
1481<dl class="function">
1482<dt id="GSASIIspc.test3">
1483<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>
1484<dd><p>self-test #3: exercise SytSym (includes GetOprPtrName, GenAtom, GetKNsym)
1485for selected space groups against info in IT Volume A</p>
1486</dd></dl>
1487
1488</div>
1489<span class="target" id="module-unit_tests"></span><div class="section" id="unit-tests-self-test-module">
1490<h2><em>unit_tests: Self-test Module</em><a class="headerlink" href="#unit-tests-self-test-module" title="Permalink to this headline">¶</a></h2>
1491<p>A script that can be run to test a series of self-tests in GSAS-II. At present,
1492only modules <tt class="docutils literal"><span class="pre">GSASIIspc</span></tt> and <tt class="docutils literal"><span class="pre">GSASIIlattice</span></tt> have self-tests.</p>
1493<dl class="function">
1494<dt id="unit_tests.test_GSASIIlattice">
1495<tt class="descclassname">unit_tests.</tt><tt class="descname">test_GSASIIlattice</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/unit_tests.html#test_GSASIIlattice"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#unit_tests.test_GSASIIlattice" title="Permalink to this definition">¶</a></dt>
1496<dd><p>Test registered self-tests in <tt class="docutils literal"><span class="pre">GSASIIlattice</span></tt>.
1497Takes no input and returns nothing. Throws an Exception if a test fails.</p>
1498</dd></dl>
1499
1500<dl class="function">
1501<dt id="unit_tests.test_GSASIIspc">
1502<tt class="descclassname">unit_tests.</tt><tt class="descname">test_GSASIIspc</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/unit_tests.html#test_GSASIIspc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#unit_tests.test_GSASIIspc" title="Permalink to this definition">¶</a></dt>
1503<dd><p>Test registered self-tests in <tt class="docutils literal"><span class="pre">GSASIIspc</span></tt>.
1504Takes no input and returns nothing. Throws an Exception if a test fails.</p>
1505</dd></dl>
1506
1507</div>
1508</div>
1509
1510
1511          </div>
1512        </div>
1513      </div>
1514      <div class="sphinxsidebar">
1515        <div class="sphinxsidebarwrapper">
1516  <h3><a href="index.html">Table Of Contents</a></h3>
1517  <ul>
1518<li><a class="reference internal" href="#"><em>GSAS-II Utility Modules</em></a><ul>
1519<li><a class="reference internal" href="#gsasiidata-data-for-computations"><em>GSASIIdata: Data for computations</em></a></li>
1520<li><a class="reference internal" href="#elementtable-periodic-table-data"><em>ElementTable: Periodic Table Data</em></a></li>
1521<li><a class="reference internal" href="#formfactors-scattering-data"><em>FormFactors: Scattering Data</em></a></li>
1522<li><a class="reference internal" href="#imagecalibrants-calibration-standards"><em>ImageCalibrants: Calibration Standards</em></a></li>
1523<li><a class="reference internal" href="#gsasiipath-locations-updates"><em>GSASIIpath: locations &amp; updates</em></a></li>
1524<li><a class="reference internal" href="#gsasiielem-functions-for-element-types"><em>GSASIIElem: functions for element types</em></a></li>
1525<li><a class="reference internal" href="#gsasiilattice-unit-cells"><em>GSASIIlattice: Unit cells</em></a></li>
1526<li><a class="reference internal" href="#gsasiispc-space-group-module"><em>GSASIIspc: Space group module</em></a></li>
1527<li><a class="reference internal" href="#unit-tests-self-test-module"><em>unit_tests: Self-test Module</em></a></li>
1528</ul>
1529</li>
1530</ul>
1531
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