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56  <div class="section" id="module-GSASIIstrMain">
57<span id="gsas-ii-structure-submodules"></span><h1><em>GSAS-II Structure  Submodules</em><a class="headerlink" href="#module-GSASIIstrMain" title="Permalink to this headline">¶</a></h1>
58<div class="section" id="gsasiistrmain-main-structure-routine">
59<h2><em>GSASIIstrMain: main structure routine</em><a class="headerlink" href="#gsasiistrmain-main-structure-routine" title="Permalink to this headline">¶</a></h2>
60<dl class="function">
61<dt id="GSASIIstrMain.BestPlane">
62<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">BestPlane</tt><big>(</big><em>PlaneData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#BestPlane"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.BestPlane" title="Permalink to this definition">¶</a></dt>
63<dd><p>Needs a doc string</p>
64</dd></dl>
65
66<dl class="function">
67<dt id="GSASIIstrMain.DisAglTor">
68<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">DisAglTor</tt><big>(</big><em>DATData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#DisAglTor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.DisAglTor" title="Permalink to this definition">¶</a></dt>
69<dd><p>Needs a doc string</p>
70</dd></dl>
71
72<dl class="function">
73<dt id="GSASIIstrMain.PrintDistAngle">
74<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">PrintDistAngle</tt><big>(</big><em>DisAglCtls</em>, <em>DisAglData</em>, <em>out=&lt;open file '&lt;stdout&gt;'</em>, <em>mode 'w' at 0x10028e150&gt;</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#PrintDistAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.PrintDistAngle" title="Permalink to this definition">¶</a></dt>
75<dd><p>Print distances and angles</p>
76<table class="docutils field-list" frame="void" rules="none">
77<col class="field-name" />
78<col class="field-body" />
79<tbody valign="top">
80<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
81<li><strong>DisAglCtls</strong> (<em>dict</em>) &#8211; contains distance/angle radii usually defined using
82<a class="reference internal" href="GSASIIGUIr.html#GSASIIgrid.DisAglDialog" title="GSASIIgrid.DisAglDialog"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIgrid.DisAglDialog()</span></tt></a></li>
83<li><strong>DisAglData</strong> (<em>dict</em>) &#8211; contains phase data:
84Items &#8216;OrigAtoms&#8217; and &#8216;TargAtoms&#8217; contain the atoms to be used
85for distance/angle origins and atoms to be used as targets.
86Item &#8216;SGData&#8217; has the space group information (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>)</li>
87<li><strong>out</strong> (<em>file</em>) &#8211; file object for output. Defaults to sys.stdout.</li>
88</ul>
89</td>
90</tr>
91</tbody>
92</table>
93</dd></dl>
94
95<dl class="function">
96<dt id="GSASIIstrMain.Refine">
97<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">Refine</tt><big>(</big><em>GPXfile</em>, <em>dlg</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#Refine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.Refine" title="Permalink to this definition">¶</a></dt>
98<dd><p>Global refinement &#8211; refines to minimize against all histograms</p>
99</dd></dl>
100
101<dl class="function">
102<dt id="GSASIIstrMain.RefineCore">
103<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">RefineCore</tt><big>(</big><em>Controls</em>, <em>Histograms</em>, <em>Phases</em>, <em>restraintDict</em>, <em>rigidbodyDict</em>, <em>parmDict</em>, <em>varyList</em>, <em>calcControls</em>, <em>pawleyLookup</em>, <em>ifPrint</em>, <em>printFile</em>, <em>dlg</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#RefineCore"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.RefineCore" title="Permalink to this definition">¶</a></dt>
104<dd><p>Core optimization routines, shared between SeqRefine and Refine</p>
105</dd></dl>
106
107<dl class="function">
108<dt id="GSASIIstrMain.RetDistAngle">
109<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">RetDistAngle</tt><big>(</big><em>DisAglCtls</em>, <em>DisAglData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#RetDistAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.RetDistAngle" title="Permalink to this definition">¶</a></dt>
110<dd><p>Compute and return distances and angles</p>
111<table class="docutils field-list" frame="void" rules="none">
112<col class="field-name" />
113<col class="field-body" />
114<tbody valign="top">
115<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
116<li><strong>DisAglCtls</strong> (<em>dict</em>) &#8211; contains distance/angle radii usually defined using
117<a class="reference internal" href="GSASIIGUIr.html#GSASIIgrid.DisAglDialog" title="GSASIIgrid.DisAglDialog"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIgrid.DisAglDialog()</span></tt></a></li>
118<li><strong>DisAglData</strong> (<em>dict</em>) &#8211; contains phase data:
119Items &#8216;OrigAtoms&#8217; and &#8216;TargAtoms&#8217; contain the atoms to be used
120for distance/angle origins and atoms to be used as targets.
121Item &#8216;SGData&#8217; has the space group information (see <a class="reference internal" href="GSASIIobj.html#sgdata-table"><em>Space Group object</em></a>)</li>
122</ul>
123</td>
124</tr>
125<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last"><p>AtomLabels,DistArray,AngArray where:</p>
126<p><strong>AtomLabels</strong> is a dict of atom labels, keys are the atom number</p>
127<p><strong>DistArray</strong> is a dict keyed by the origin atom number where the value is a list
128of distance entries. The value for each distance is a list containing:</p>
129<blockquote>
130<div><ol class="arabic simple" start="0">
131<li>the target atom number (int);</li>
132<li>the unit cell offsets added to x,y &amp; z (tuple of int values)</li>
133<li>the symmetry operator number (which may be modified to indicate centering and center of symmetry)</li>
134<li>an interatomic distance in A (float)</li>
135<li>an uncertainty on the distance in A or 0.0 (float)</li>
136</ol>
137</div></blockquote>
138<p><strong>AngArray</strong> is a dict keyed by the origin (central) atom number where
139the value is a list of
140angle entries. The value for each angle entry consists of three values:</p>
141<blockquote>
142<div><ol class="arabic simple" start="0">
143<li>a distance item reference for one neighbor (int)</li>
144<li>a distance item reference for a second neighbor (int)</li>
145<li>a angle, uncertainty pair; the s.u. may be zero (tuple of two floats)</li>
146</ol>
147</div></blockquote>
148<p>The AngArray distance reference items refer directly to the index of the items in the
149DistArray item for the list of distances for the central atom.</p>
150</p>
151</td>
152</tr>
153</tbody>
154</table>
155</dd></dl>
156
157<dl class="function">
158<dt id="GSASIIstrMain.SeqRefine">
159<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">SeqRefine</tt><big>(</big><em>GPXfile</em>, <em>dlg</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#SeqRefine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.SeqRefine" title="Permalink to this definition">¶</a></dt>
160<dd><p>Perform a sequential refinement &#8211; cycles through all selected histgrams,
161one at a time</p>
162</dd></dl>
163
164<dl class="function">
165<dt id="GSASIIstrMain.main">
166<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">main</tt><big>(</big><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#main"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.main" title="Permalink to this definition">¶</a></dt>
167<dd><p>Needs a doc string</p>
168</dd></dl>
169
170</div>
171<span class="target" id="module-GSASIIstrMath"></span><div class="section" id="gsasiistrmath-structure-math-routines">
172<h2><em>GSASIIstrMath - structure math routines</em><a class="headerlink" href="#gsasiistrmath-structure-math-routines" title="Permalink to this headline">¶</a></h2>
173<dl class="function">
174<dt id="GSASIIstrMath.ApplyRBModelDervs">
175<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">ApplyRBModelDervs</tt><big>(</big><em>dFdvDict</em>, <em>parmDict</em>, <em>rigidbodyDict</em>, <em>Phase</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#ApplyRBModelDervs"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.ApplyRBModelDervs" title="Permalink to this definition">¶</a></dt>
176<dd><p>Needs a doc string</p>
177</dd></dl>
178
179<dl class="function">
180<dt id="GSASIIstrMath.ApplyRBModels">
181<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">ApplyRBModels</tt><big>(</big><em>parmDict</em>, <em>Phases</em>, <em>rigidbodyDict</em>, <em>Update=False</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#ApplyRBModels"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.ApplyRBModels" title="Permalink to this definition">¶</a></dt>
182<dd><p>Takes RB info from RBModels in Phase and RB data in rigidbodyDict along with
183current RB values in parmDict &amp; modifies atom contents (xyz &amp; Uij) of parmDict</p>
184</dd></dl>
185
186<dl class="function">
187<dt id="GSASIIstrMath.ApplyXYZshifts">
188<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">ApplyXYZshifts</tt><big>(</big><em>parmDict</em>, <em>varyList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#ApplyXYZshifts"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.ApplyXYZshifts" title="Permalink to this definition">¶</a></dt>
189<dd><p>takes atom x,y,z shift and applies it to corresponding atom x,y,z value</p>
190<table class="docutils field-list" frame="void" rules="none">
191<col class="field-name" />
192<col class="field-body" />
193<tbody valign="top">
194<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
195<li><strong>parmDict</strong> (<em>dict</em>) &#8211; parameter dictionary</li>
196<li><strong>varyList</strong> (<em>list</em>) &#8211; list of variables (not used!)</li>
197</ul>
198</td>
199</tr>
200<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">newAtomDict - dictionary of new atomic coordinate names &amp; values; key is parameter shift name</p>
201</td>
202</tr>
203</tbody>
204</table>
205</dd></dl>
206
207<dl class="function">
208<dt id="GSASIIstrMath.Dict2Values">
209<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">Dict2Values</tt><big>(</big><em>parmdict</em>, <em>varylist</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#Dict2Values"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.Dict2Values" title="Permalink to this definition">¶</a></dt>
210<dd><p>Use before call to leastsq to setup list of values for the parameters
211in parmdict, as selected by key in varylist</p>
212</dd></dl>
213
214<dl class="function">
215<dt id="GSASIIstrMath.GetAbsorb">
216<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAbsorb</tt><big>(</big><em>refl</em>, <em>im</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetAbsorb"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetAbsorb" title="Permalink to this definition">¶</a></dt>
217<dd><p>Needs a doc string</p>
218</dd></dl>
219
220<dl class="function">
221<dt id="GSASIIstrMath.GetAbsorbDerv">
222<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAbsorbDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetAbsorbDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetAbsorbDerv" title="Permalink to this definition">¶</a></dt>
223<dd><p>Needs a doc string</p>
224</dd></dl>
225
226<dl class="function">
227<dt id="GSASIIstrMath.GetAtomFXU">
228<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAtomFXU</tt><big>(</big><em>pfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetAtomFXU"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetAtomFXU" title="Permalink to this definition">¶</a></dt>
229<dd><p>Needs a doc string</p>
230</dd></dl>
231
232<dl class="function">
233<dt id="GSASIIstrMath.GetAtomSSFXU">
234<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAtomSSFXU</tt><big>(</big><em>pfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetAtomSSFXU"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetAtomSSFXU" title="Permalink to this definition">¶</a></dt>
235<dd><p>Needs a doc string</p>
236</dd></dl>
237
238<dl class="function">
239<dt id="GSASIIstrMath.GetFobsSq">
240<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetFobsSq</tt><big>(</big><em>Histograms</em>, <em>Phases</em>, <em>parmDict</em>, <em>calcControls</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetFobsSq"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetFobsSq" title="Permalink to this definition">¶</a></dt>
241<dd><p>Needs a doc string</p>
242</dd></dl>
243
244<dl class="function">
245<dt id="GSASIIstrMath.GetHStrainShift">
246<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetHStrainShift</tt><big>(</big><em>refl</em>, <em>im</em>, <em>SGData</em>, <em>phfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetHStrainShift"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetHStrainShift" title="Permalink to this definition">¶</a></dt>
247<dd><p>Needs a doc string</p>
248</dd></dl>
249
250<dl class="function">
251<dt id="GSASIIstrMath.GetHStrainShiftDerv">
252<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetHStrainShiftDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>SGData</em>, <em>phfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetHStrainShiftDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetHStrainShiftDerv" title="Permalink to this definition">¶</a></dt>
253<dd><p>Needs a doc string</p>
254</dd></dl>
255
256<dl class="function">
257<dt id="GSASIIstrMath.GetIntensityCorr">
258<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetIntensityCorr</tt><big>(</big><em>refl</em>, <em>im</em>, <em>uniq</em>, <em>G</em>, <em>g</em>, <em>pfx</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetIntensityCorr"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetIntensityCorr" title="Permalink to this definition">¶</a></dt>
259<dd><p>Needs a doc string</p>
260</dd></dl>
261
262<dl class="function">
263<dt id="GSASIIstrMath.GetIntensityDerv">
264<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetIntensityDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>wave</em>, <em>uniq</em>, <em>G</em>, <em>g</em>, <em>pfx</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetIntensityDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetIntensityDerv" title="Permalink to this definition">¶</a></dt>
265<dd><p>Needs a doc string</p>
266</dd></dl>
267
268<dl class="function">
269<dt id="GSASIIstrMath.GetNewCellParms">
270<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetNewCellParms</tt><big>(</big><em>parmDict</em>, <em>varyList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetNewCellParms"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetNewCellParms" title="Permalink to this definition">¶</a></dt>
271<dd><p>Needs a doc string</p>
272</dd></dl>
273
274<dl class="function">
275<dt id="GSASIIstrMath.GetPrefOri">
276<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPrefOri</tt><big>(</big><em>uniq</em>, <em>G</em>, <em>g</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetPrefOri"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetPrefOri" title="Permalink to this definition">¶</a></dt>
277<dd><p>March-Dollase preferred orientation correction</p>
278</dd></dl>
279
280<dl class="function">
281<dt id="GSASIIstrMath.GetPrefOriDerv">
282<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPrefOriDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>uniq</em>, <em>G</em>, <em>g</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetPrefOriDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetPrefOriDerv" title="Permalink to this definition">¶</a></dt>
283<dd><p>Needs a doc string</p>
284</dd></dl>
285
286<dl class="function">
287<dt id="GSASIIstrMath.GetPwdrExt">
288<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPwdrExt</tt><big>(</big><em>refl</em>, <em>im</em>, <em>pfx</em>, <em>phfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetPwdrExt"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetPwdrExt" title="Permalink to this definition">¶</a></dt>
289<dd><p>Needs a doc string</p>
290</dd></dl>
291
292<dl class="function">
293<dt id="GSASIIstrMath.GetPwdrExtDerv">
294<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPwdrExtDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>pfx</em>, <em>phfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetPwdrExtDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetPwdrExtDerv" title="Permalink to this definition">¶</a></dt>
295<dd><p>Needs a doc string</p>
296</dd></dl>
297
298<dl class="function">
299<dt id="GSASIIstrMath.GetReflPos">
300<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetReflPos</tt><big>(</big><em>refl</em>, <em>im</em>, <em>wave</em>, <em>A</em>, <em>pfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetReflPos"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetReflPos" title="Permalink to this definition">¶</a></dt>
301<dd><p>Needs a doc string</p>
302</dd></dl>
303
304<dl class="function">
305<dt id="GSASIIstrMath.GetReflPosDerv">
306<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetReflPosDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>wave</em>, <em>A</em>, <em>pfx</em>, <em>hfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetReflPosDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetReflPosDerv" title="Permalink to this definition">¶</a></dt>
307<dd><p>Needs a doc string</p>
308</dd></dl>
309
310<dl class="function">
311<dt id="GSASIIstrMath.GetSampleSigGam">
312<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetSampleSigGam</tt><big>(</big><em>refl</em>, <em>im</em>, <em>wave</em>, <em>G</em>, <em>GB</em>, <em>SGData</em>, <em>hfx</em>, <em>phfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetSampleSigGam"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetSampleSigGam" title="Permalink to this definition">¶</a></dt>
313<dd><p>Needs a doc string</p>
314</dd></dl>
315
316<dl class="function">
317<dt id="GSASIIstrMath.GetSampleSigGamDerv">
318<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetSampleSigGamDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>wave</em>, <em>G</em>, <em>GB</em>, <em>SGData</em>, <em>hfx</em>, <em>phfx</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#GetSampleSigGamDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.GetSampleSigGamDerv" title="Permalink to this definition">¶</a></dt>
319<dd><p>Needs a doc string</p>
320</dd></dl>
321
322<dl class="function">
323<dt id="GSASIIstrMath.HessRefine">
324<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">HessRefine</tt><big>(</big><em>values</em>, <em>HistoPhases</em>, <em>parmDict</em>, <em>varylist</em>, <em>calcControls</em>, <em>pawleyLookup</em>, <em>dlg</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#HessRefine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.HessRefine" title="Permalink to this definition">¶</a></dt>
325<dd><p>Loop over histograms and compute derivatives of the fitting
326model (M) with respect to all parameters.  For each histogram, the
327Jacobian matrix, dMdv, with dimensions (n by m) where n is the
328number of parameters and m is the number of data points <em>in the
329histogram</em>. The (n by n) Hessian is computed from each Jacobian
330and it is returned.  This routine is used when refinement
331derivatives are selected as &#8220;analtytic Hessian&#8221; in Controls.</p>
332<table class="docutils field-list" frame="void" rules="none">
333<col class="field-name" />
334<col class="field-body" />
335<tbody valign="top">
336<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">Vec,Hess where Vec is the least-squares vector and Hess is the Hessian</td>
337</tr>
338</tbody>
339</table>
340</dd></dl>
341
342<dl class="function">
343<dt id="GSASIIstrMath.SCExtinction">
344<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SCExtinction</tt><big>(</big><em>ref</em>, <em>im</em>, <em>phfx</em>, <em>hfx</em>, <em>pfx</em>, <em>calcControls</em>, <em>parmDict</em>, <em>varyList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SCExtinction"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SCExtinction" title="Permalink to this definition">¶</a></dt>
345<dd><p>Single crystal extinction function; returns extinction &amp; derivative</p>
346</dd></dl>
347
348<dl class="function">
349<dt id="GSASIIstrMath.SHPOcal">
350<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHPOcal</tt><big>(</big><em>refl</em>, <em>im</em>, <em>g</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SHPOcal"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SHPOcal" title="Permalink to this definition">¶</a></dt>
351<dd><p>spherical harmonics preferred orientation (cylindrical symmetry only)</p>
352</dd></dl>
353
354<dl class="function">
355<dt id="GSASIIstrMath.SHPOcalDerv">
356<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHPOcalDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>g</em>, <em>phfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SHPOcalDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SHPOcalDerv" title="Permalink to this definition">¶</a></dt>
357<dd><p>spherical harmonics preferred orientation derivatives (cylindrical symmetry only)</p>
358</dd></dl>
359
360<dl class="function">
361<dt id="GSASIIstrMath.SHTXcal">
362<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHTXcal</tt><big>(</big><em>refl</em>, <em>im</em>, <em>g</em>, <em>pfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SHTXcal"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SHTXcal" title="Permalink to this definition">¶</a></dt>
363<dd><p>Spherical harmonics texture</p>
364</dd></dl>
365
366<dl class="function">
367<dt id="GSASIIstrMath.SHTXcalDerv">
368<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHTXcalDerv</tt><big>(</big><em>refl</em>, <em>im</em>, <em>g</em>, <em>pfx</em>, <em>hfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SHTXcalDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SHTXcalDerv" title="Permalink to this definition">¶</a></dt>
369<dd><p>Spherical harmonics texture derivatives</p>
370</dd></dl>
371
372<dl class="function">
373<dt id="GSASIIstrMath.SStructureFactor">
374<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SStructureFactor</tt><big>(</big><em>refDict</em>, <em>im</em>, <em>G</em>, <em>hfx</em>, <em>pfx</em>, <em>SGData</em>, <em>SSGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SStructureFactor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SStructureFactor" title="Permalink to this definition">¶</a></dt>
375<dd><p>Compute super structure factors for all h,k,l,m for phase
376puts the result, F^2, in each ref[8+im] in refList
377input:</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"><ul class="first last simple">
383<li><strong>refDict</strong> (<em>dict</em>) &#8211; where
384&#8216;RefList&#8217; list where each ref = h,k,l,m,d,...
385&#8216;FF&#8217; dict of form factors - filed in below</li>
386<li><strong>G</strong> (<em>np.array</em>) &#8211; reciprocal metric tensor</li>
387<li><strong>pfx</strong> (<em>str</em>) &#8211; phase id string</li>
388<li><strong>SGData</strong> (<em>dict</em>) &#8211; space group info. dictionary output from SpcGroup</li>
389<li><strong>calcControls</strong> (<em>dict</em>) &#8211; </li>
390<li><strong>ParmDict</strong> (<em>dict</em>) &#8211; </li>
391</ul>
392</td>
393</tr>
394</tbody>
395</table>
396</dd></dl>
397
398<dl class="function">
399<dt id="GSASIIstrMath.SStructureFactorDerv">
400<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SStructureFactorDerv</tt><big>(</big><em>refDict</em>, <em>im</em>, <em>G</em>, <em>hfx</em>, <em>pfx</em>, <em>SGData</em>, <em>SSGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#SStructureFactorDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SStructureFactorDerv" title="Permalink to this definition">¶</a></dt>
401<dd><p>Needs a doc string</p>
402</dd></dl>
403
404<dl class="function">
405<dt id="GSASIIstrMath.StructureFactor">
406<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">StructureFactor</tt><big>(</big><em>refDict</em>, <em>G</em>, <em>hfx</em>, <em>pfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#StructureFactor"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.StructureFactor" title="Permalink to this definition">¶</a></dt>
407<dd><p>Not Used: here only for comparison the StructureFactor2 - faster version
408Compute structure factors for all h,k,l for phase
409puts the result, F^2, in each ref[8] in refList
410input:</p>
411<table class="docutils field-list" frame="void" rules="none">
412<col class="field-name" />
413<col class="field-body" />
414<tbody valign="top">
415<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
416<li><strong>refDict</strong> (<em>dict</em>) &#8211; where
417&#8216;RefList&#8217; list where each ref = h,k,l,m,d,...
418&#8216;FF&#8217; dict of form factors - filed in below</li>
419<li><strong>G</strong> (<em>np.array</em>) &#8211; reciprocal metric tensor</li>
420<li><strong>pfx</strong> (<em>str</em>) &#8211; phase id string</li>
421<li><strong>SGData</strong> (<em>dict</em>) &#8211; space group info. dictionary output from SpcGroup</li>
422<li><strong>calcControls</strong> (<em>dict</em>) &#8211; </li>
423<li><strong>ParmDict</strong> (<em>dict</em>) &#8211; </li>
424</ul>
425</td>
426</tr>
427</tbody>
428</table>
429</dd></dl>
430
431<dl class="function">
432<dt id="GSASIIstrMath.StructureFactor2">
433<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">StructureFactor2</tt><big>(</big><em>refDict</em>, <em>G</em>, <em>hfx</em>, <em>pfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#StructureFactor2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.StructureFactor2" title="Permalink to this definition">¶</a></dt>
434<dd><p>Compute structure factors for all h,k,l for phase
435puts the result, F^2, in each ref[8] in refList
436input:</p>
437<table class="docutils field-list" frame="void" rules="none">
438<col class="field-name" />
439<col class="field-body" />
440<tbody valign="top">
441<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
442<li><strong>refDict</strong> (<em>dict</em>) &#8211; where
443&#8216;RefList&#8217; list where each ref = h,k,l,m,d,...
444&#8216;FF&#8217; dict of form factors - filed in below</li>
445<li><strong>G</strong> (<em>np.array</em>) &#8211; reciprocal metric tensor</li>
446<li><strong>pfx</strong> (<em>str</em>) &#8211; phase id string</li>
447<li><strong>SGData</strong> (<em>dict</em>) &#8211; space group info. dictionary output from SpcGroup</li>
448<li><strong>calcControls</strong> (<em>dict</em>) &#8211; </li>
449<li><strong>ParmDict</strong> (<em>dict</em>) &#8211; </li>
450</ul>
451</td>
452</tr>
453</tbody>
454</table>
455</dd></dl>
456
457<dl class="function">
458<dt id="GSASIIstrMath.StructureFactorDerv">
459<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">StructureFactorDerv</tt><big>(</big><em>refDict</em>, <em>G</em>, <em>hfx</em>, <em>pfx</em>, <em>SGData</em>, <em>calcControls</em>, <em>parmDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#StructureFactorDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.StructureFactorDerv" title="Permalink to this definition">¶</a></dt>
460<dd><p>Needs a doc string</p>
461</dd></dl>
462
463<dl class="function">
464<dt id="GSASIIstrMath.Values2Dict">
465<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">Values2Dict</tt><big>(</big><em>parmdict</em>, <em>varylist</em>, <em>values</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#Values2Dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.Values2Dict" title="Permalink to this definition">¶</a></dt>
466<dd><p>Use after call to leastsq to update the parameter dictionary with
467values corresponding to keys in varylist</p>
468</dd></dl>
469
470<dl class="function">
471<dt id="GSASIIstrMath.dervHKLF">
472<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">dervHKLF</tt><big>(</big><em>Histogram</em>, <em>Phase</em>, <em>calcControls</em>, <em>varylist</em>, <em>parmDict</em>, <em>rigidbodyDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#dervHKLF"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.dervHKLF" title="Permalink to this definition">¶</a></dt>
473<dd><p>Loop over reflections in a HKLF histogram and compute derivatives of the fitting
474model (M) with respect to all parameters.  Independent and dependant dM/dp arrays
475are returned to either dervRefine or HessRefine.</p>
476<table class="docutils field-list" frame="void" rules="none">
477<col class="field-name" />
478<col class="field-body" />
479<tbody valign="top">
480<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body"></td>
481</tr>
482</tbody>
483</table>
484</dd></dl>
485
486<dl class="function">
487<dt id="GSASIIstrMath.dervRefine">
488<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">dervRefine</tt><big>(</big><em>values</em>, <em>HistoPhases</em>, <em>parmDict</em>, <em>varylist</em>, <em>calcControls</em>, <em>pawleyLookup</em>, <em>dlg</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#dervRefine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.dervRefine" title="Permalink to this definition">¶</a></dt>
489<dd><p>Loop over histograms and compute derivatives of the fitting
490model (M) with respect to all parameters.  Results are returned in
491a Jacobian matrix (aka design matrix) of dimensions (n by m) where
492n is the number of parameters and m is the number of data
493points. This can exceed memory when m gets large. This routine is
494used when refinement derivatives are selected as &#8220;analtytic
495Jacobian&#8221; in Controls.</p>
496<table class="docutils field-list" frame="void" rules="none">
497<col class="field-name" />
498<col class="field-body" />
499<tbody valign="top">
500<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">Jacobian numpy.array dMdv for all histograms concatinated</td>
501</tr>
502</tbody>
503</table>
504</dd></dl>
505
506<dl class="function">
507<dt id="GSASIIstrMath.errRefine">
508<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">errRefine</tt><big>(</big><em>values</em>, <em>HistoPhases</em>, <em>parmDict</em>, <em>varylist</em>, <em>calcControls</em>, <em>pawleyLookup</em>, <em>dlg=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#errRefine"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.errRefine" title="Permalink to this definition">¶</a></dt>
509<dd><p>Computes the point-by-point discrepancies between every data point in every histogram
510and the observed value</p>
511<table class="docutils field-list" frame="void" rules="none">
512<col class="field-name" />
513<col class="field-body" />
514<tbody valign="top">
515<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">an np array of differences between observed and computed diffraction values.</td>
516</tr>
517</tbody>
518</table>
519</dd></dl>
520
521<dl class="function">
522<dt id="GSASIIstrMath.getPowderProfile">
523<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">getPowderProfile</tt><big>(</big><em>parmDict</em>, <em>x</em>, <em>varylist</em>, <em>Histogram</em>, <em>Phases</em>, <em>calcControls</em>, <em>pawleyLookup</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#getPowderProfile"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.getPowderProfile" title="Permalink to this definition">¶</a></dt>
524<dd><p>Needs a doc string</p>
525</dd></dl>
526
527<dl class="function">
528<dt id="GSASIIstrMath.getPowderProfileDerv">
529<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">getPowderProfileDerv</tt><big>(</big><em>parmDict</em>, <em>x</em>, <em>varylist</em>, <em>Histogram</em>, <em>Phases</em>, <em>rigidbodyDict</em>, <em>calcControls</em>, <em>pawleyLookup</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#getPowderProfileDerv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.getPowderProfileDerv" title="Permalink to this definition">¶</a></dt>
530<dd><p>Needs a doc string</p>
531</dd></dl>
532
533<dl class="function">
534<dt id="GSASIIstrMath.penaltyDeriv">
535<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">penaltyDeriv</tt><big>(</big><em>pNames</em>, <em>pVal</em>, <em>HistoPhases</em>, <em>parmDict</em>, <em>varyList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#penaltyDeriv"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.penaltyDeriv" title="Permalink to this definition">¶</a></dt>
536<dd><p>Needs a doc string</p>
537</dd></dl>
538
539<dl class="function">
540<dt id="GSASIIstrMath.penaltyFxn">
541<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">penaltyFxn</tt><big>(</big><em>HistoPhases</em>, <em>parmDict</em>, <em>varyList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#penaltyFxn"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.penaltyFxn" title="Permalink to this definition">¶</a></dt>
542<dd><p>Needs a doc string</p>
543</dd></dl>
544
545</div>
546<span class="target" id="module-GSASIIstrIO"></span><div class="section" id="gsasiistrio-structure-i-o-routines">
547<h2><em>GSASIIstrIO: structure I/O routines</em><a class="headerlink" href="#gsasiistrio-structure-i-o-routines" title="Permalink to this headline">¶</a></h2>
548<dl class="function">
549<dt id="GSASIIstrIO.CheckConstraints">
550<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">CheckConstraints</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#CheckConstraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.CheckConstraints" title="Permalink to this definition">¶</a></dt>
551<dd><p>Load constraints and related info and return any error or warning messages</p>
552</dd></dl>
553
554<dl class="function">
555<dt id="GSASIIstrIO.GPXBackup">
556<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GPXBackup</tt><big>(</big><em>GPXfile</em>, <em>makeBack=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GPXBackup"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GPXBackup" title="Permalink to this definition">¶</a></dt>
557<dd><p>makes a backup of the current .gpx file (?)</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>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
564<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True (default), the backup is written to
565a new file; if False, the last backup is overwritten</li>
566</ul>
567</td>
568</tr>
569<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">the name of the backup file that was written</p>
570</td>
571</tr>
572</tbody>
573</table>
574</dd></dl>
575
576<dl class="function">
577<dt id="GSASIIstrIO.GetAllPhaseData">
578<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetAllPhaseData</tt><big>(</big><em>GPXfile</em>, <em>PhaseName</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetAllPhaseData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetAllPhaseData" title="Permalink to this definition">¶</a></dt>
579<dd><p>Returns the entire dictionary for PhaseName from GSASII gpx file</p>
580<table class="docutils field-list" frame="void" rules="none">
581<col class="field-name" />
582<col class="field-body" />
583<tbody valign="top">
584<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
585<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
586<li><strong>PhaseName</strong> (<em>str</em>) &#8211; phase name</li>
587</ul>
588</td>
589</tr>
590<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">phase dictionary</p>
591</td>
592</tr>
593</tbody>
594</table>
595</dd></dl>
596
597<dl class="function">
598<dt id="GSASIIstrIO.GetConstraints">
599<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetConstraints</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetConstraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetConstraints" title="Permalink to this definition">¶</a></dt>
600<dd><p>Read the constraints from the GPX file and interpret them</p>
601<p>called in <a class="reference internal" href="#GSASIIstrIO.CheckConstraints" title="GSASIIstrIO.CheckConstraints"><tt class="xref py py-func docutils literal"><span class="pre">CheckConstraints()</span></tt></a>, <a class="reference internal" href="#GSASIIstrMain.Refine" title="GSASIIstrMain.Refine"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIstrMain.Refine()</span></tt></a>
602and <a class="reference internal" href="#GSASIIstrMain.SeqRefine" title="GSASIIstrMain.SeqRefine"><tt class="xref py py-func docutils literal"><span class="pre">GSASIIstrMain.SeqRefine()</span></tt></a>.</p>
603</dd></dl>
604
605<dl class="function">
606<dt id="GSASIIstrIO.GetControls">
607<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetControls</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetControls"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetControls" title="Permalink to this definition">¶</a></dt>
608<dd><p>Returns dictionary of control items found in GSASII gpx file</p>
609<table class="docutils field-list" frame="void" rules="none">
610<col class="field-name" />
611<col class="field-body" />
612<tbody valign="top">
613<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</td>
614</tr>
615<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">dictionary of control items</td>
616</tr>
617</tbody>
618</table>
619</dd></dl>
620
621<dl class="function">
622<dt id="GSASIIstrIO.GetFprime">
623<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetFprime</tt><big>(</big><em>controlDict</em>, <em>Histograms</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetFprime"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetFprime" title="Permalink to this definition">¶</a></dt>
624<dd><p>Needs a doc string</p>
625</dd></dl>
626
627<dl class="function">
628<dt id="GSASIIstrIO.GetHistogramData">
629<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetHistogramData</tt><big>(</big><em>Histograms</em>, <em>Print=True</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetHistogramData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetHistogramData" title="Permalink to this definition">¶</a></dt>
630<dd><p>needs a doc string</p>
631</dd></dl>
632
633<dl class="function">
634<dt id="GSASIIstrIO.GetHistogramNames">
635<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetHistogramNames</tt><big>(</big><em>GPXfile</em>, <em>hType</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetHistogramNames"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetHistogramNames" title="Permalink to this definition">¶</a></dt>
636<dd><p>Returns a list of histogram names found in GSASII gpx file</p>
637<table class="docutils field-list" frame="void" rules="none">
638<col class="field-name" />
639<col class="field-body" />
640<tbody valign="top">
641<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
642<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
643<li><strong>hType</strong> (<em>str</em>) &#8211; list of histogram types</li>
644</ul>
645</td>
646</tr>
647<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">list of histogram names (types = PWDR &amp; HKLF)</p>
648</td>
649</tr>
650</tbody>
651</table>
652</dd></dl>
653
654<dl class="function">
655<dt id="GSASIIstrIO.GetHistogramPhaseData">
656<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetHistogramPhaseData</tt><big>(</big><em>Phases</em>, <em>Histograms</em>, <em>Print=True</em>, <em>pFile=None</em>, <em>resetRefList=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetHistogramPhaseData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetHistogramPhaseData" title="Permalink to this definition">¶</a></dt>
657<dd><p>Loads the HAP histogram/phase information into dicts</p>
658<table class="docutils field-list" frame="void" rules="none">
659<col class="field-name" />
660<col class="field-body" />
661<tbody valign="top">
662<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
663<li><strong>Phases</strong> (<em>dict</em>) &#8211; phase information</li>
664<li><strong>Histograms</strong> (<em>dict</em>) &#8211; Histogram information</li>
665<li><strong>Print</strong> (<em>bool</em>) &#8211; prints information as it is read</li>
666<li><strong>pFile</strong> (<em>file</em>) &#8211; file object to print to (the default, None causes printing to the console)</li>
667<li><strong>resetRefList</strong> (<em>bool</em>) &#8211; Should the contents of the Reflection List be initialized
668on loading. The default, True, initializes the Reflection List as it is loaded.</li>
669</ul>
670</td>
671</tr>
672<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">(hapVary,hapDict,controlDict)
673* hapVary: list of refined variables
674* hapDict: dict with refined variables and their values
675* controlDict: dict with computation controls (?)</p>
676</td>
677</tr>
678</tbody>
679</table>
680</dd></dl>
681
682<dl class="function">
683<dt id="GSASIIstrIO.GetHistograms">
684<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetHistograms</tt><big>(</big><em>GPXfile</em>, <em>hNames</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetHistograms"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetHistograms" title="Permalink to this definition">¶</a></dt>
685<dd><p>Returns a dictionary of histograms found in GSASII gpx file</p>
686<table class="docutils field-list" frame="void" rules="none">
687<col class="field-name" />
688<col class="field-body" />
689<tbody valign="top">
690<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
691<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
692<li><strong>hNames</strong> (<em>str</em>) &#8211; list of histogram names</li>
693</ul>
694</td>
695</tr>
696<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">dictionary of histograms (types = PWDR &amp; HKLF)</p>
697</td>
698</tr>
699</tbody>
700</table>
701</dd></dl>
702
703<dl class="function">
704<dt id="GSASIIstrIO.GetPawleyConstr">
705<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetPawleyConstr</tt><big>(</big><em>SGLaue</em>, <em>PawleyRef</em>, <em>im</em>, <em>pawleyVary</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetPawleyConstr"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetPawleyConstr" title="Permalink to this definition">¶</a></dt>
706<dd><p>needs a doc string</p>
707</dd></dl>
708
709<dl class="function">
710<dt id="GSASIIstrIO.GetPhaseData">
711<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetPhaseData</tt><big>(</big><em>PhaseData</em>, <em>RestraintDict={}</em>, <em>rbIds={}</em>, <em>Print=True</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetPhaseData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetPhaseData" title="Permalink to this definition">¶</a></dt>
712<dd><p>needs a doc string</p>
713</dd></dl>
714
715<dl class="function">
716<dt id="GSASIIstrIO.GetPhaseNames">
717<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetPhaseNames</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetPhaseNames"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetPhaseNames" title="Permalink to this definition">¶</a></dt>
718<dd><p>Returns a list of phase names found under &#8216;Phases&#8217; in GSASII gpx file</p>
719<table class="docutils field-list" frame="void" rules="none">
720<col class="field-name" />
721<col class="field-body" />
722<tbody valign="top">
723<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</td>
724</tr>
725<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">list of phase names</td>
726</tr>
727</tbody>
728</table>
729</dd></dl>
730
731<dl class="function">
732<dt id="GSASIIstrIO.GetRestraints">
733<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetRestraints</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetRestraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetRestraints" title="Permalink to this definition">¶</a></dt>
734<dd><p>Read the restraints from the GPX file.
735Throws an exception if not found in the .GPX file</p>
736</dd></dl>
737
738<dl class="function">
739<dt id="GSASIIstrIO.GetRigidBodies">
740<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetRigidBodies</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetRigidBodies"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetRigidBodies" title="Permalink to this definition">¶</a></dt>
741<dd><p>Read the rigid body models from the GPX file</p>
742</dd></dl>
743
744<dl class="function">
745<dt id="GSASIIstrIO.GetRigidBodyModels">
746<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetRigidBodyModels</tt><big>(</big><em>rigidbodyDict</em>, <em>Print=True</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetRigidBodyModels"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetRigidBodyModels" title="Permalink to this definition">¶</a></dt>
747<dd><p>needs a doc string</p>
748</dd></dl>
749
750<dl class="function">
751<dt id="GSASIIstrIO.GetUsedHistogramsAndPhases">
752<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetUsedHistogramsAndPhases</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetUsedHistogramsAndPhases"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetUsedHistogramsAndPhases" title="Permalink to this definition">¶</a></dt>
753<dd><p>Returns all histograms that are found in any phase
754and any phase that uses a histogram. This also
755assigns numbers to used phases and histograms by the
756order they appear in the file.</p>
757<table class="docutils field-list" frame="void" rules="none">
758<col class="field-name" />
759<col class="field-body" />
760<tbody valign="top">
761<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</td>
762</tr>
763<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(Histograms,Phases)<ul class="simple">
764<li>Histograms = dictionary of histograms as {name:data,...}</li>
765<li>Phases = dictionary of phases that use histograms</li>
766</ul>
767</td>
768</tr>
769</tbody>
770</table>
771</dd></dl>
772
773<dl class="function">
774<dt id="GSASIIstrIO.PrintRestraints">
775<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">PrintRestraints</tt><big>(</big><em>cell</em>, <em>SGData</em>, <em>AtPtrs</em>, <em>Atoms</em>, <em>AtLookup</em>, <em>textureData</em>, <em>phaseRest</em>, <em>pFile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#PrintRestraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.PrintRestraints" title="Permalink to this definition">¶</a></dt>
776<dd><p>needs a doc string</p>
777</dd></dl>
778
779<dl class="function">
780<dt id="GSASIIstrIO.ProcessConstraints">
781<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">ProcessConstraints</tt><big>(</big><em>constList</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#ProcessConstraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.ProcessConstraints" title="Permalink to this definition">¶</a></dt>
782<dd><p>Interpret the constraints in the constList input into a dictionary, etc.
783All <a class="reference internal" href="GSASIIobj.html#GSASIIobj.G2VarObj" title="GSASIIobj.G2VarObj"><tt class="xref py py-class docutils literal"><span class="pre">GSASIIobj.G2VarObj</span></tt></a> objects are mapped to the appropriate
784phase/hist/atoms based on the object internals (random Ids). If this can&#8217;t be
785done (if a phase has been deleted, etc.), the variable is ignored.
786If the constraint cannot be used due to too many dropped variables,
787it is counted as ignored.</p>
788<table class="docutils field-list" frame="void" rules="none">
789<col class="field-name" />
790<col class="field-body" />
791<tbody valign="top">
792<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>constList</strong> (<em>list</em>) &#8211; a list of lists where each item in the outer list
793specifies a constraint of some form, as described in the <a class="reference internal" href="GSASIIobj.html#module-GSASIIobj" title="GSASIIobj"><tt class="xref py py-mod docutils literal"><span class="pre">GSASIIobj</span></tt></a>
794<a class="reference internal" href="GSASIIobj.html#constraint-definitions-table"><em>Constraint definition</em></a>.</td>
795</tr>
796<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">a tuple of (constDict,fixedList,ignored) where:<ul class="simple">
797<li>constDict (list of dicts) contains the constraint relationships</li>
798<li>fixedList (list) contains the fixed values for each type
799of constraint.</li>
800<li>ignored (int) counts the number of invalid constraint items
801(should always be zero!)</li>
802</ul>
803</td>
804</tr>
805</tbody>
806</table>
807</dd></dl>
808
809<dl class="function">
810<dt id="GSASIIstrIO.SetHistogramData">
811<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetHistogramData</tt><big>(</big><em>parmDict</em>, <em>sigDict</em>, <em>Histograms</em>, <em>Print=True</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetHistogramData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetHistogramData" title="Permalink to this definition">¶</a></dt>
812<dd><p>needs a doc string</p>
813</dd></dl>
814
815<dl class="function">
816<dt id="GSASIIstrIO.SetHistogramPhaseData">
817<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetHistogramPhaseData</tt><big>(</big><em>parmDict</em>, <em>sigDict</em>, <em>Phases</em>, <em>Histograms</em>, <em>Print=True</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetHistogramPhaseData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetHistogramPhaseData" title="Permalink to this definition">¶</a></dt>
818<dd><p>needs a doc string</p>
819</dd></dl>
820
821<dl class="function">
822<dt id="GSASIIstrIO.SetPhaseData">
823<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetPhaseData</tt><big>(</big><em>parmDict</em>, <em>sigDict</em>, <em>Phases</em>, <em>RBIds</em>, <em>covData</em>, <em>RestraintDict=None</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetPhaseData"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetPhaseData" title="Permalink to this definition">¶</a></dt>
824<dd><p>needs a doc string</p>
825</dd></dl>
826
827<dl class="function">
828<dt id="GSASIIstrIO.SetRigidBodyModels">
829<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetRigidBodyModels</tt><big>(</big><em>parmDict</em>, <em>sigDict</em>, <em>rigidbodyDict</em>, <em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetRigidBodyModels"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetRigidBodyModels" title="Permalink to this definition">¶</a></dt>
830<dd><p>needs a doc string</p>
831</dd></dl>
832
833<dl class="function">
834<dt id="GSASIIstrIO.SetSeqResult">
835<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetSeqResult</tt><big>(</big><em>GPXfile</em>, <em>Histograms</em>, <em>SeqResult</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetSeqResult"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetSeqResult" title="Permalink to this definition">¶</a></dt>
836<dd><p>Needs doc string</p>
837<table class="docutils field-list" frame="void" rules="none">
838<col class="field-name" />
839<col class="field-body" />
840<tbody valign="top">
841<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</td>
842</tr>
843</tbody>
844</table>
845</dd></dl>
846
847<dl class="function">
848<dt id="GSASIIstrIO.SetUsedHistogramsAndPhases">
849<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetUsedHistogramsAndPhases</tt><big>(</big><em>GPXfile</em>, <em>Histograms</em>, <em>Phases</em>, <em>RigidBodies</em>, <em>CovData</em>, <em>makeBack=True</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#SetUsedHistogramsAndPhases"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.SetUsedHistogramsAndPhases" title="Permalink to this definition">¶</a></dt>
850<dd><p>Updates gpxfile from all histograms that are found in any phase
851and any phase that used a histogram. Also updates rigid body definitions.</p>
852<table class="docutils field-list" frame="void" rules="none">
853<col class="field-name" />
854<col class="field-body" />
855<tbody valign="top">
856<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
857<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
858<li><strong>Histograms</strong> (<em>dict</em>) &#8211; dictionary of histograms as {name:data,...}</li>
859<li><strong>Phases</strong> (<em>dict</em>) &#8211; dictionary of phases that use histograms</li>
860<li><strong>RigidBodies</strong> (<em>dict</em>) &#8211; dictionary of rigid bodies</li>
861<li><strong>CovData</strong> (<em>dict</em>) &#8211; dictionary of refined variables, varyList, &amp; covariance matrix</li>
862<li><strong>makeBack</strong> (<em>bool</em>) &#8211; True if new backup of .gpx file is to be made; else use the last one made</li>
863</ul>
864</td>
865</tr>
866</tbody>
867</table>
868</dd></dl>
869
870<dl class="function">
871<dt id="GSASIIstrIO.ShowBanner">
872<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">ShowBanner</tt><big>(</big><em>pFile=None</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#ShowBanner"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.ShowBanner" title="Permalink to this definition">¶</a></dt>
873<dd><p>Print authorship, copyright and citation notice</p>
874</dd></dl>
875
876<dl class="function">
877<dt id="GSASIIstrIO.ShowControls">
878<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">ShowControls</tt><big>(</big><em>Controls</em>, <em>pFile=None</em>, <em>SeqRef=False</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#ShowControls"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.ShowControls" title="Permalink to this definition">¶</a></dt>
879<dd><p>Print controls information</p>
880</dd></dl>
881
882<dl class="function">
883<dt id="GSASIIstrIO.cellFill">
884<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">cellFill</tt><big>(</big><em>pfx</em>, <em>SGData</em>, <em>parmDict</em>, <em>sigDict</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#cellFill"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.cellFill" title="Permalink to this definition">¶</a></dt>
885<dd><p>Returns the filled-out reciprocal cell (A) terms and their uncertainties
886from the parameter and sig dictionaries.</p>
887<table class="docutils field-list" frame="void" rules="none">
888<col class="field-name" />
889<col class="field-body" />
890<tbody valign="top">
891<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
892<li><strong>pfx</strong> (<em>str</em>) &#8211; parameter prefix (&#8220;n::&#8221;, where n is a phase number)</li>
893<li><strong>SGdata</strong> (<em>dict</em>) &#8211; a symmetry object</li>
894<li><strong>parmDict</strong> (<em>dict</em>) &#8211; a dictionary of parameters</li>
895<li><strong>sigDict</strong> (<em>dict</em>) &#8211; a dictionary of uncertainties on parameters</li>
896</ul>
897</td>
898</tr>
899<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">A,sigA where each is a list of six terms with the A terms</p>
900</td>
901</tr>
902</tbody>
903</table>
904</dd></dl>
905
906<dl class="function">
907<dt id="GSASIIstrIO.cellVary">
908<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">cellVary</tt><big>(</big><em>pfx</em>, <em>SGData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#cellVary"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.cellVary" title="Permalink to this definition">¶</a></dt>
909<dd><p>needs a doc string</p>
910</dd></dl>
911
912<dl class="function">
913<dt id="GSASIIstrIO.getBackupName">
914<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">getBackupName</tt><big>(</big><em>GPXfile</em>, <em>makeBack</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#getBackupName"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.getBackupName" title="Permalink to this definition">¶</a></dt>
915<dd><p>Get the name for the backup .gpx file name</p>
916<table class="docutils field-list" frame="void" rules="none">
917<col class="field-name" />
918<col class="field-body" />
919<tbody valign="top">
920<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
921<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
922<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True the name of a new file is returned, if
923False the name of the last file that exists is returned</li>
924</ul>
925</td>
926</tr>
927<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">the name of a backup file</p>
928</td>
929</tr>
930</tbody>
931</table>
932</dd></dl>
933
934<dl class="function">
935<dt id="GSASIIstrIO.getCellEsd">
936<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">getCellEsd</tt><big>(</big><em>pfx</em>, <em>SGData</em>, <em>A</em>, <em>covData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#getCellEsd"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.getCellEsd" title="Permalink to this definition">¶</a></dt>
937<dd><p>needs a doc string</p>
938</dd></dl>
939
940</div>
941</div>
942
943
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952  <h3><a href="index.html">Table Of Contents</a></h3>
953  <ul>
954<li><a class="reference internal" href="#"><em>GSAS-II Structure  Submodules</em></a><ul>
955<li><a class="reference internal" href="#gsasiistrmain-main-structure-routine"><em>GSASIIstrMain: main structure routine</em></a></li>
956<li><a class="reference internal" href="#gsasiistrmath-structure-math-routines"><em>GSASIIstrMath - structure math routines</em></a></li>
957<li><a class="reference internal" href="#gsasiistrio-structure-i-o-routines"><em>GSASIIstrIO: structure I/O routines</em></a></li>
958</ul>
959</li>
960</ul>
961
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