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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.SStructureFactor2">
374<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SStructureFactor2</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#SStructureFactor2"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.SStructureFactor2" 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.StructureFactor2">
406<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>
407<dd><p>Compute structure factors for all h,k,l for phase
408puts the result, F^2, in each ref[8] in refList
409input:</p>
410<table class="docutils field-list" frame="void" rules="none">
411<col class="field-name" />
412<col class="field-body" />
413<tbody valign="top">
414<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
415<li><strong>refDict</strong> (<em>dict</em>) &#8211; where
416&#8216;RefList&#8217; list where each ref = h,k,l,m,d,...
417&#8216;FF&#8217; dict of form factors - filed in below</li>
418<li><strong>G</strong> (<em>np.array</em>) &#8211; reciprocal metric tensor</li>
419<li><strong>pfx</strong> (<em>str</em>) &#8211; phase id string</li>
420<li><strong>SGData</strong> (<em>dict</em>) &#8211; space group info. dictionary output from SpcGroup</li>
421<li><strong>calcControls</strong> (<em>dict</em>) &#8211; </li>
422<li><strong>ParmDict</strong> (<em>dict</em>) &#8211; </li>
423</ul>
424</td>
425</tr>
426</tbody>
427</table>
428</dd></dl>
429
430<dl class="function">
431<dt id="GSASIIstrMath.StructureFactorDerv">
432<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>
433<dd><p>Needs a doc string</p>
434</dd></dl>
435
436<dl class="function">
437<dt id="GSASIIstrMath.Values2Dict">
438<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>
439<dd><p>Use after call to leastsq to update the parameter dictionary with
440values corresponding to keys in varylist</p>
441</dd></dl>
442
443<dl class="function">
444<dt id="GSASIIstrMath.dervHKLF">
445<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>
446<dd><p>Loop over reflections in a HKLF histogram and compute derivatives of the fitting
447model (M) with respect to all parameters.  Independent and dependant dM/dp arrays
448are returned to either dervRefine or HessRefine.</p>
449<table class="docutils field-list" frame="void" rules="none">
450<col class="field-name" />
451<col class="field-body" />
452<tbody valign="top">
453<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body"></td>
454</tr>
455</tbody>
456</table>
457</dd></dl>
458
459<dl class="function">
460<dt id="GSASIIstrMath.dervRefine">
461<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>
462<dd><p>Loop over histograms and compute derivatives of the fitting
463model (M) with respect to all parameters.  Results are returned in
464a Jacobian matrix (aka design matrix) of dimensions (n by m) where
465n is the number of parameters and m is the number of data
466points. This can exceed memory when m gets large. This routine is
467used when refinement derivatives are selected as &#8220;analtytic
468Jacobian&#8221; in Controls.</p>
469<table class="docutils field-list" frame="void" rules="none">
470<col class="field-name" />
471<col class="field-body" />
472<tbody valign="top">
473<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">Jacobian numpy.array dMdv for all histograms concatinated</td>
474</tr>
475</tbody>
476</table>
477</dd></dl>
478
479<dl class="function">
480<dt id="GSASIIstrMath.errRefine">
481<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>
482<dd><p>Computes the point-by-point discrepancies between every data point in every histogram
483and the observed value</p>
484<table class="docutils field-list" frame="void" rules="none">
485<col class="field-name" />
486<col class="field-body" />
487<tbody valign="top">
488<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>
489</tr>
490</tbody>
491</table>
492</dd></dl>
493
494<dl class="function">
495<dt id="GSASIIstrMath.getPowderProfile">
496<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>
497<dd><p>Needs a doc string</p>
498</dd></dl>
499
500<dl class="function">
501<dt id="GSASIIstrMath.getPowderProfileDerv">
502<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>
503<dd><p>Needs a doc string</p>
504</dd></dl>
505
506<dl class="function">
507<dt id="GSASIIstrMath.penaltyDeriv">
508<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">penaltyDeriv</tt><big>(</big><em>pNames</em>, <em>pVal</em>, <em>HistoPhases</em>, <em>calcControls</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>
509<dd><p>Needs a doc string</p>
510</dd></dl>
511
512<dl class="function">
513<dt id="GSASIIstrMath.penaltyFxn">
514<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">penaltyFxn</tt><big>(</big><em>HistoPhases</em>, <em>calcControls</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>
515<dd><p>Needs a doc string</p>
516</dd></dl>
517
518</div>
519<span class="target" id="module-GSASIIstrIO"></span><div class="section" id="gsasiistrio-structure-i-o-routines">
520<h2><em>GSASIIstrIO: structure I/O routines</em><a class="headerlink" href="#gsasiistrio-structure-i-o-routines" title="Permalink to this headline">¶</a></h2>
521<dl class="function">
522<dt id="GSASIIstrIO.GPXBackup">
523<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>
524<dd><p>makes a backup of the current .gpx file (?)</p>
525<table class="docutils field-list" frame="void" rules="none">
526<col class="field-name" />
527<col class="field-body" />
528<tbody valign="top">
529<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
530<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
531<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True (default), the backup is written to
532a new file; if False, the last backup is overwritten</li>
533</ul>
534</td>
535</tr>
536<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>
537</td>
538</tr>
539</tbody>
540</table>
541</dd></dl>
542
543<dl class="function">
544<dt id="GSASIIstrIO.GetAllPhaseData">
545<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>
546<dd><p>Returns the entire dictionary for PhaseName from GSASII gpx file</p>
547<table class="docutils field-list" frame="void" rules="none">
548<col class="field-name" />
549<col class="field-body" />
550<tbody valign="top">
551<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
552<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
553<li><strong>PhaseName</strong> (<em>str</em>) &#8211; phase name</li>
554</ul>
555</td>
556</tr>
557<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">phase dictionary</p>
558</td>
559</tr>
560</tbody>
561</table>
562</dd></dl>
563
564<dl class="function">
565<dt id="GSASIIstrIO.GetConstraints">
566<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>
567<dd><p>Read the constraints from the GPX file and interpret them</p>
568<p>called in <a class="reference internal" href="#GSASIIstrIO.ReadCheckConstraints" title="GSASIIstrIO.ReadCheckConstraints"><tt class="xref py py-func docutils literal"><span class="pre">ReadCheckConstraints()</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>
569and <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>
570</dd></dl>
571
572<dl class="function">
573<dt id="GSASIIstrIO.GetControls">
574<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>
575<dd><p>Returns dictionary of control items found in GSASII gpx file</p>
576<table class="docutils field-list" frame="void" rules="none">
577<col class="field-name" />
578<col class="field-body" />
579<tbody valign="top">
580<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>
581</tr>
582<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">dictionary of control items</td>
583</tr>
584</tbody>
585</table>
586</dd></dl>
587
588<dl class="function">
589<dt id="GSASIIstrIO.GetFprime">
590<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>
591<dd><p>Needs a doc string</p>
592</dd></dl>
593
594<dl class="function">
595<dt id="GSASIIstrIO.GetHistogramData">
596<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>
597<dd><p>needs a doc string</p>
598</dd></dl>
599
600<dl class="function">
601<dt id="GSASIIstrIO.GetHistogramNames">
602<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>
603<dd><p>Returns a list of histogram names found in GSASII gpx file</p>
604<table class="docutils field-list" frame="void" rules="none">
605<col class="field-name" />
606<col class="field-body" />
607<tbody valign="top">
608<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
609<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
610<li><strong>hType</strong> (<em>str</em>) &#8211; list of histogram types</li>
611</ul>
612</td>
613</tr>
614<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>
615</td>
616</tr>
617</tbody>
618</table>
619</dd></dl>
620
621<dl class="function">
622<dt id="GSASIIstrIO.GetHistogramPhaseData">
623<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>
624<dd><p>Loads the HAP histogram/phase information into dicts</p>
625<table class="docutils field-list" frame="void" rules="none">
626<col class="field-name" />
627<col class="field-body" />
628<tbody valign="top">
629<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
630<li><strong>Phases</strong> (<em>dict</em>) &#8211; phase information</li>
631<li><strong>Histograms</strong> (<em>dict</em>) &#8211; Histogram information</li>
632<li><strong>Print</strong> (<em>bool</em>) &#8211; prints information as it is read</li>
633<li><strong>pFile</strong> (<em>file</em>) &#8211; file object to print to (the default, None causes printing to the console)</li>
634<li><strong>resetRefList</strong> (<em>bool</em>) &#8211; Should the contents of the Reflection List be initialized
635on loading. The default, True, initializes the Reflection List as it is loaded.</li>
636</ul>
637</td>
638</tr>
639<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">(hapVary,hapDict,controlDict)
640* hapVary: list of refined variables
641* hapDict: dict with refined variables and their values
642* controlDict: dict with fixed parameters</p>
643</td>
644</tr>
645</tbody>
646</table>
647</dd></dl>
648
649<dl class="function">
650<dt id="GSASIIstrIO.GetHistograms">
651<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>
652<dd><p>Returns a dictionary of histograms found in GSASII gpx file</p>
653<table class="docutils field-list" frame="void" rules="none">
654<col class="field-name" />
655<col class="field-body" />
656<tbody valign="top">
657<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
658<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
659<li><strong>hNames</strong> (<em>str</em>) &#8211; list of histogram names</li>
660</ul>
661</td>
662</tr>
663<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>
664</td>
665</tr>
666</tbody>
667</table>
668</dd></dl>
669
670<dl class="function">
671<dt id="GSASIIstrIO.GetPawleyConstr">
672<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>
673<dd><p>needs a doc string</p>
674</dd></dl>
675
676<dl class="function">
677<dt id="GSASIIstrIO.GetPhaseData">
678<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>, <em>seqRef=False</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>
679<dd><p>needs a doc string</p>
680</dd></dl>
681
682<dl class="function">
683<dt id="GSASIIstrIO.GetPhaseNames">
684<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>
685<dd><p>Returns a list of phase names found under &#8216;Phases&#8217; 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"><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</td>
691</tr>
692<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">list of phase names</td>
693</tr>
694</tbody>
695</table>
696</dd></dl>
697
698<dl class="function">
699<dt id="GSASIIstrIO.GetRestraints">
700<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>
701<dd><p>Read the restraints from the GPX file.
702Throws an exception if not found in the .GPX file</p>
703</dd></dl>
704
705<dl class="function">
706<dt id="GSASIIstrIO.GetRigidBodies">
707<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>
708<dd><p>Read the rigid body models from the GPX file</p>
709</dd></dl>
710
711<dl class="function">
712<dt id="GSASIIstrIO.GetRigidBodyModels">
713<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>
714<dd><p>needs a doc string</p>
715</dd></dl>
716
717<dl class="function">
718<dt id="GSASIIstrIO.GetUsedHistogramsAndPhases">
719<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>
720<dd><p>Returns all histograms that are found in any phase
721and any phase that uses a histogram. This also
722assigns numbers to used phases and histograms by the
723order they appear in the file.</p>
724<table class="docutils field-list" frame="void" rules="none">
725<col class="field-name" />
726<col class="field-body" />
727<tbody valign="top">
728<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>
729</tr>
730<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(Histograms,Phases)<ul class="simple">
731<li>Histograms = dictionary of histograms as {name:data,...}</li>
732<li>Phases = dictionary of phases that use histograms</li>
733</ul>
734</td>
735</tr>
736</tbody>
737</table>
738</dd></dl>
739
740<dl class="function">
741<dt id="GSASIIstrIO.PrintRestraints">
742<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>
743<dd><p>needs a doc string</p>
744</dd></dl>
745
746<dl class="function">
747<dt id="GSASIIstrIO.ProcessConstraints">
748<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>
749<dd><p>Interpret the constraints in the constList input into a dictionary, etc.
750All <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
751phase/hist/atoms based on the object internals (random Ids). If this can&#8217;t be
752done (if a phase has been deleted, etc.), the variable is ignored.
753If the constraint cannot be used due to too many dropped variables,
754it is counted as ignored.</p>
755<table class="docutils field-list" frame="void" rules="none">
756<col class="field-name" />
757<col class="field-body" />
758<tbody valign="top">
759<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
760specifies 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>
761<a class="reference internal" href="GSASIIobj.html#constraint-definitions-table"><em>Constraint definition</em></a>.</td>
762</tr>
763<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">
764<li>constDict (list of dicts) contains the constraint relationships</li>
765<li>fixedList (list) contains the fixed values for each type
766of constraint.</li>
767<li>ignored (int) counts the number of invalid constraint items
768(should always be zero!)</li>
769</ul>
770</td>
771</tr>
772</tbody>
773</table>
774</dd></dl>
775
776<dl class="function">
777<dt id="GSASIIstrIO.ReadCheckConstraints">
778<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">ReadCheckConstraints</tt><big>(</big><em>GPXfile</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#ReadCheckConstraints"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.ReadCheckConstraints" title="Permalink to this definition">¶</a></dt>
779<dd><p>Load constraints and related info and return any error or warning messages</p>
780</dd></dl>
781
782<dl class="function">
783<dt id="GSASIIstrIO.SetHistogramData">
784<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">SetHistogramData</tt><big>(</big><em>parmDict</em>, <em>sigDict</em>, <em>Histograms</em>, <em>FFtables</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>
785<dd><p>needs a doc string</p>
786</dd></dl>
787
788<dl class="function">
789<dt id="GSASIIstrIO.SetHistogramPhaseData">
790<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>FFtables</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>
791<dd><p>needs a doc string</p>
792</dd></dl>
793
794<dl class="function">
795<dt id="GSASIIstrIO.SetPhaseData">
796<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>
797<dd><p>needs a doc string</p>
798</dd></dl>
799
800<dl class="function">
801<dt id="GSASIIstrIO.SetRigidBodyModels">
802<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>
803<dd><p>needs a doc string</p>
804</dd></dl>
805
806<dl class="function">
807<dt id="GSASIIstrIO.SetSeqResult">
808<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>
809<dd><p>Needs doc string</p>
810<table class="docutils field-list" frame="void" rules="none">
811<col class="field-name" />
812<col class="field-body" />
813<tbody valign="top">
814<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>
815</tr>
816</tbody>
817</table>
818</dd></dl>
819
820<dl class="function">
821<dt id="GSASIIstrIO.SetUsedHistogramsAndPhases">
822<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>
823<dd><p>Updates gpxfile from all histograms that are found in any phase
824and any phase that used a histogram. Also updates rigid body definitions.</p>
825<table class="docutils field-list" frame="void" rules="none">
826<col class="field-name" />
827<col class="field-body" />
828<tbody valign="top">
829<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
830<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
831<li><strong>Histograms</strong> (<em>dict</em>) &#8211; dictionary of histograms as {name:data,...}</li>
832<li><strong>Phases</strong> (<em>dict</em>) &#8211; dictionary of phases that use histograms</li>
833<li><strong>RigidBodies</strong> (<em>dict</em>) &#8211; dictionary of rigid bodies</li>
834<li><strong>CovData</strong> (<em>dict</em>) &#8211; dictionary of refined variables, varyList, &amp; covariance matrix</li>
835<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>
836</ul>
837</td>
838</tr>
839</tbody>
840</table>
841</dd></dl>
842
843<dl class="function">
844<dt id="GSASIIstrIO.ShowBanner">
845<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>
846<dd><p>Print authorship, copyright and citation notice</p>
847</dd></dl>
848
849<dl class="function">
850<dt id="GSASIIstrIO.ShowControls">
851<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>
852<dd><p>Print controls information</p>
853</dd></dl>
854
855<dl class="function">
856<dt id="GSASIIstrIO.cellFill">
857<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>
858<dd><p>Returns the filled-out reciprocal cell (A) terms and their uncertainties
859from the parameter and sig dictionaries.</p>
860<table class="docutils field-list" frame="void" rules="none">
861<col class="field-name" />
862<col class="field-body" />
863<tbody valign="top">
864<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
865<li><strong>pfx</strong> (<em>str</em>) &#8211; parameter prefix (&#8220;n::&#8221;, where n is a phase number)</li>
866<li><strong>SGdata</strong> (<em>dict</em>) &#8211; a symmetry object</li>
867<li><strong>parmDict</strong> (<em>dict</em>) &#8211; a dictionary of parameters</li>
868<li><strong>sigDict</strong> (<em>dict</em>) &#8211; a dictionary of uncertainties on parameters</li>
869</ul>
870</td>
871</tr>
872<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>
873</td>
874</tr>
875</tbody>
876</table>
877</dd></dl>
878
879<dl class="function">
880<dt id="GSASIIstrIO.cellVary">
881<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>
882<dd><p>needs a doc string</p>
883</dd></dl>
884
885<dl class="function">
886<dt id="GSASIIstrIO.getBackupName">
887<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>
888<dd><p>Get the name for the backup .gpx file name</p>
889<table class="docutils field-list" frame="void" rules="none">
890<col class="field-name" />
891<col class="field-body" />
892<tbody valign="top">
893<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
894<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
895<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True the name of a new file is returned, if
896False the name of the last file that exists is returned</li>
897</ul>
898</td>
899</tr>
900<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>
901</td>
902</tr>
903</tbody>
904</table>
905</dd></dl>
906
907<dl class="function">
908<dt id="GSASIIstrIO.getCellEsd">
909<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>
910<dd><p>needs a doc string</p>
911</dd></dl>
912
913</div>
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915
916
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925  <h3><a href="index.html">Table Of Contents</a></h3>
926  <ul>
927<li><a class="reference internal" href="#"><em>GSAS-II Structure  Submodules</em></a><ul>
928<li><a class="reference internal" href="#gsasiistrmain-main-structure-routine"><em>GSASIIstrMain: main structure routine</em></a></li>
929<li><a class="reference internal" href="#gsasiistrmath-structure-math-routines"><em>GSASIIstrMath - structure math routines</em></a></li>
930<li><a class="reference internal" href="#gsasiistrio-structure-i-o-routines"><em>GSASIIstrIO: structure I/O routines</em></a></li>
931</ul>
932</li>
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934
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