source: trunk/sphinxdocs/build/html/GSASIIstruc.html @ 939

Last change on this file since 939 was 939, checked in by toby, 10 years ago

fix & cleanup unit tests; add/change doc strings for sphinx; add all G2 py files to sphinx

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57  <div class="section" id="module-GSASIIstrMain">
58<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>
59<div class="section" id="gsasiistrmain-main-structure-routine">
60<h2><em>GSASIIstrMain: main structure routine</em><a class="headerlink" href="#gsasiistrmain-main-structure-routine" title="Permalink to this headline">¶</a></h2>
61<dl class="function">
62<dt id="GSASIIstrMain.BestPlane">
63<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>
64<dd><p>Needs a doc string</p>
65</dd></dl>
66
67<dl class="function">
68<dt id="GSASIIstrMain.DisAglTor">
69<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>
70<dd><p>Needs a doc string</p>
71</dd></dl>
72
73<dl class="function">
74<dt id="GSASIIstrMain.DistAngle">
75<tt class="descclassname">GSASIIstrMain.</tt><tt class="descname">DistAngle</tt><big>(</big><em>DisAglCtls</em>, <em>DisAglData</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMain.html#DistAngle"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMain.DistAngle" title="Permalink to this definition">¶</a></dt>
76<dd><p>Needs a doc string</p>
77</dd></dl>
78
79<dl class="function">
80<dt id="GSASIIstrMain.Refine">
81<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>
82<dd><p>Needs a doc string</p>
83</dd></dl>
84
85<dl class="function">
86<dt id="GSASIIstrMain.SeqRefine">
87<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>
88<dd><p>Needs a doc string</p>
89</dd></dl>
90
91<dl class="function">
92<dt id="GSASIIstrMain.main">
93<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>
94<dd><p>Needs a doc string</p>
95</dd></dl>
96
97</div>
98<span class="target" id="module-GSASIIstrMath"></span><div class="section" id="gsasiistrmath-structure-math-routines">
99<h2><em>GSASIIstrMath - structure math routines</em><a class="headerlink" href="#gsasiistrmath-structure-math-routines" title="Permalink to this headline">¶</a></h2>
100<dl class="function">
101<dt id="GSASIIstrMath.ApplyRBModelDervs">
102<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>
103<dd><p>Needs a doc string</p>
104</dd></dl>
105
106<dl class="function">
107<dt id="GSASIIstrMath.ApplyRBModels">
108<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>
109<dd><p>Takes RB info from RBModels in Phase and RB data in rigidbodyDict along with
110current RB values in parmDict &amp; modifies atom contents (xyz &amp; Uij) of parmDict</p>
111</dd></dl>
112
113<dl class="function">
114<dt id="GSASIIstrMath.ApplyXYZshifts">
115<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>
116<dd><p>takes atom x,y,z shift and applies it to corresponding atom x,y,z value</p>
117<table class="docutils field-list" frame="void" rules="none">
118<col class="field-name" />
119<col class="field-body" />
120<tbody valign="top">
121<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
122<li><strong>parmDict</strong> (<em>dict</em>) &#8211; parameter dictionary</li>
123<li><strong>varyList</strong> (<em>list</em>) &#8211; list of variables</li>
124</ul>
125</td>
126</tr>
127<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>
128</td>
129</tr>
130</tbody>
131</table>
132</dd></dl>
133
134<dl class="function">
135<dt id="GSASIIstrMath.Dict2Values">
136<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>
137<dd><p>Use before call to leastsq to setup list of values for the parameters
138in parmdict, as selected by key in varylist</p>
139</dd></dl>
140
141<dl class="function">
142<dt id="GSASIIstrMath.GetAbsorb">
143<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAbsorb</tt><big>(</big><em>refl</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>
144<dd><p>Needs a doc string</p>
145</dd></dl>
146
147<dl class="function">
148<dt id="GSASIIstrMath.GetAbsorbDerv">
149<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetAbsorbDerv</tt><big>(</big><em>refl</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>
150<dd><p>Needs a doc string</p>
151</dd></dl>
152
153<dl class="function">
154<dt id="GSASIIstrMath.GetAtomFXU">
155<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>
156<dd><p>Needs a doc string</p>
157</dd></dl>
158
159<dl class="function">
160<dt id="GSASIIstrMath.GetFobsSq">
161<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>
162<dd><p>Needs a doc string</p>
163</dd></dl>
164
165<dl class="function">
166<dt id="GSASIIstrMath.GetHStrainShift">
167<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetHStrainShift</tt><big>(</big><em>refl</em>, <em>SGData</em>, <em>phfx</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>
168<dd><p>Needs a doc string</p>
169</dd></dl>
170
171<dl class="function">
172<dt id="GSASIIstrMath.GetHStrainShiftDerv">
173<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetHStrainShiftDerv</tt><big>(</big><em>refl</em>, <em>SGData</em>, <em>phfx</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>
174<dd><p>Needs a doc string</p>
175</dd></dl>
176
177<dl class="function">
178<dt id="GSASIIstrMath.GetIntensityCorr">
179<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetIntensityCorr</tt><big>(</big><em>refl</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>
180<dd><p>Needs a doc string</p>
181</dd></dl>
182
183<dl class="function">
184<dt id="GSASIIstrMath.GetIntensityDerv">
185<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetIntensityDerv</tt><big>(</big><em>refl</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>
186<dd><p>Needs a doc string</p>
187</dd></dl>
188
189<dl class="function">
190<dt id="GSASIIstrMath.GetNewCellParms">
191<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>
192<dd><p>Needs a doc string</p>
193</dd></dl>
194
195<dl class="function">
196<dt id="GSASIIstrMath.GetPrefOri">
197<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPrefOri</tt><big>(</big><em>refl</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>
198<dd><p>Needs a doc string</p>
199</dd></dl>
200
201<dl class="function">
202<dt id="GSASIIstrMath.GetPrefOriDerv">
203<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetPrefOriDerv</tt><big>(</big><em>refl</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>
204<dd><p>Needs a doc string</p>
205</dd></dl>
206
207<dl class="function">
208<dt id="GSASIIstrMath.GetReflPos">
209<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetReflPos</tt><big>(</big><em>refl</em>, <em>wave</em>, <em>G</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>
210<dd><p>Needs a doc string</p>
211</dd></dl>
212
213<dl class="function">
214<dt id="GSASIIstrMath.GetReflPosDerv">
215<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetReflPosDerv</tt><big>(</big><em>refl</em>, <em>wave</em>, <em>A</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>
216<dd><p>Needs a doc string</p>
217</dd></dl>
218
219<dl class="function">
220<dt id="GSASIIstrMath.GetSampleSigGam">
221<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetSampleSigGam</tt><big>(</big><em>refl</em>, <em>wave</em>, <em>G</em>, <em>GB</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>
222<dd><p>Needs a doc string</p>
223</dd></dl>
224
225<dl class="function">
226<dt id="GSASIIstrMath.GetSampleSigGamDerv">
227<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">GetSampleSigGamDerv</tt><big>(</big><em>refl</em>, <em>wave</em>, <em>G</em>, <em>GB</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>
228<dd><p>Needs a doc string</p>
229</dd></dl>
230
231<dl class="function">
232<dt id="GSASIIstrMath.HessRefine">
233<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>
234<dd><p>Needs a doc string</p>
235</dd></dl>
236
237<dl class="function">
238<dt id="GSASIIstrMath.SCExtinction">
239<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SCExtinction</tt><big>(</big><em>ref</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>
240<dd><p>Single crystal extinction function; puts correction in ref[13] and returns
241corrections needed for derivatives</p>
242</dd></dl>
243
244<dl class="function">
245<dt id="GSASIIstrMath.SHPOcal">
246<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHPOcal</tt><big>(</big><em>refl</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>
247<dd><p>spherical harmonics preferred orientation (cylindrical symmetry only)</p>
248</dd></dl>
249
250<dl class="function">
251<dt id="GSASIIstrMath.SHPOcalDerv">
252<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHPOcalDerv</tt><big>(</big><em>refl</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>
253<dd><p>spherical harmonics preferred orientation derivatives (cylindrical symmetry only)</p>
254</dd></dl>
255
256<dl class="function">
257<dt id="GSASIIstrMath.SHTXcal">
258<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHTXcal</tt><big>(</big><em>refl</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>
259<dd><p>Spherical harmonics texture</p>
260</dd></dl>
261
262<dl class="function">
263<dt id="GSASIIstrMath.SHTXcalDerv">
264<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">SHTXcalDerv</tt><big>(</big><em>refl</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>
265<dd><p>Spherical harmonics texture derivatives</p>
266</dd></dl>
267
268<dl class="function">
269<dt id="GSASIIstrMath.StructureFactor">
270<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">StructureFactor</tt><big>(</big><em>refList</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>
271<dd><p>Compute structure factors for all h,k,l for phase
272puts the result, F^2, in each ref[8] in refList
273input:</p>
274<table class="docutils field-list" frame="void" rules="none">
275<col class="field-name" />
276<col class="field-body" />
277<tbody valign="top">
278<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
279<li><strong>refList</strong> (<em>list</em>) &#8211; [ref] where each ref = h,k,l,m,d,...,[equiv h,k,l],phase[equiv]</li>
280<li><strong>G</strong> (<em>np.array</em>) &#8211; reciprocal metric tensor</li>
281<li><strong>pfx</strong> (<em>str</em>) &#8211; phase id string</li>
282<li><strong>SGData</strong> (<em>dict</em>) &#8211; space group info. dictionary output from SpcGroup</li>
283<li><strong>calcControls</strong> (<em>dict</em>) &#8211; </li>
284<li><strong>ParmDict</strong> (<em>dict</em>) &#8211; </li>
285</ul>
286</td>
287</tr>
288</tbody>
289</table>
290</dd></dl>
291
292<dl class="function">
293<dt id="GSASIIstrMath.StructureFactorDerv">
294<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">StructureFactorDerv</tt><big>(</big><em>refList</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>
295<dd><p>Needs a doc string</p>
296</dd></dl>
297
298<dl class="function">
299<dt id="GSASIIstrMath.Values2Dict">
300<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>
301<dd><p>Use after call to leastsq to update the parameter dictionary with
302values corresponding to keys in varylist</p>
303</dd></dl>
304
305<dl class="function">
306<dt id="GSASIIstrMath.dervRefine">
307<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>
308<dd><p>Needs a doc string</p>
309</dd></dl>
310
311<dl class="function">
312<dt id="GSASIIstrMath.errRefine">
313<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</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>
314<dd><p>Needs a doc string</p>
315</dd></dl>
316
317<dl class="function">
318<dt id="GSASIIstrMath.getBLvalues">
319<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">getBLvalues</tt><big>(</big><em>BLtables</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#getBLvalues"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.getBLvalues" title="Permalink to this definition">¶</a></dt>
320<dd><p>Needs a doc string</p>
321</dd></dl>
322
323<dl class="function">
324<dt id="GSASIIstrMath.getFFvalues">
325<tt class="descclassname">GSASIIstrMath.</tt><tt class="descname">getFFvalues</tt><big>(</big><em>FFtables</em>, <em>SQ</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrMath.html#getFFvalues"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrMath.getFFvalues" title="Permalink to this definition">¶</a></dt>
326<dd><p>Needs a doc string</p>
327</dd></dl>
328
329<dl class="function">
330<dt id="GSASIIstrMath.getPowderProfile">
331<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>
332<dd><p>Needs a doc string</p>
333</dd></dl>
334
335<dl class="function">
336<dt id="GSASIIstrMath.getPowderProfileDerv">
337<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>
338<dd><p>Needs a doc string</p>
339</dd></dl>
340
341<dl class="function">
342<dt id="GSASIIstrMath.penaltyDeriv">
343<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>
344<dd><p>Needs a doc string</p>
345</dd></dl>
346
347<dl class="function">
348<dt id="GSASIIstrMath.penaltyFxn">
349<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>
350<dd><p>Needs a doc string</p>
351</dd></dl>
352
353</div>
354<span class="target" id="module-GSASIIstrIO"></span><div class="section" id="gsasiistrio-structure-i-o-routines">
355<h2><em>GSASIIstrIO: structure I/O routines</em><a class="headerlink" href="#gsasiistrio-structure-i-o-routines" title="Permalink to this headline">¶</a></h2>
356<dl class="function">
357<dt id="GSASIIstrIO.CheckConstraints">
358<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>
359<dd><p>Load constraints and related info and return any error or warning messages</p>
360</dd></dl>
361
362<dl class="function">
363<dt id="GSASIIstrIO.GPXBackup">
364<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>
365<dd><p>makes a backup of the current .gpx file (?)</p>
366<table class="docutils field-list" frame="void" rules="none">
367<col class="field-name" />
368<col class="field-body" />
369<tbody valign="top">
370<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
371<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
372<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True (default), the backup is written to
373a new file; if False, the last backup is overwritten</li>
374</ul>
375</td>
376</tr>
377<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>
378</td>
379</tr>
380</tbody>
381</table>
382</dd></dl>
383
384<dl class="function">
385<dt id="GSASIIstrIO.GetAllPhaseData">
386<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>
387<dd><p>Returns the entire dictionary for PhaseName from GSASII gpx file</p>
388<table class="docutils field-list" frame="void" rules="none">
389<col class="field-name" />
390<col class="field-body" />
391<tbody valign="top">
392<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
393<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
394<li><strong>PhaseName</strong> (<em>str</em>) &#8211; phase name</li>
395</ul>
396</td>
397</tr>
398<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body"><p class="first last">phase dictionary</p>
399</td>
400</tr>
401</tbody>
402</table>
403</dd></dl>
404
405<dl class="function">
406<dt id="GSASIIstrIO.GetBLtable">
407<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetBLtable</tt><big>(</big><em>General</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetBLtable"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetBLtable" title="Permalink to this definition">¶</a></dt>
408<dd><p>returns a dictionary of neutron scattering length data for atom types &amp; isotopes found in General</p>
409<table class="docutils field-list" frame="void" rules="none">
410<col class="field-name" />
411<col class="field-body" />
412<tbody valign="top">
413<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>General</strong> (<em>dict</em>) &#8211; dictionary of phase info.; includes AtomTypes &amp; Isotopes</td>
414</tr>
415<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">BLtable, dictionary of scattering length data; key is atom type</td>
416</tr>
417</tbody>
418</table>
419</dd></dl>
420
421<dl class="function">
422<dt id="GSASIIstrIO.GetConstraints">
423<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>
424<dd><p>Read the constraints from the GPX file and interpret them</p>
425</dd></dl>
426
427<dl class="function">
428<dt id="GSASIIstrIO.GetControls">
429<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>
430<dd><p>Returns dictionary of control items found in GSASII gpx file</p>
431<table class="docutils field-list" frame="void" rules="none">
432<col class="field-name" />
433<col class="field-body" />
434<tbody valign="top">
435<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>
436</tr>
437<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">dictionary of control items</td>
438</tr>
439</tbody>
440</table>
441</dd></dl>
442
443<dl class="function">
444<dt id="GSASIIstrIO.GetFFtable">
445<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetFFtable</tt><big>(</big><em>General</em><big>)</big><a class="reference internal" href="_modules/GSASIIstrIO.html#GetFFtable"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#GSASIIstrIO.GetFFtable" title="Permalink to this definition">¶</a></dt>
446<dd><p>returns a dictionary of form factor data for atom types found in General</p>
447<table class="docutils field-list" frame="void" rules="none">
448<col class="field-name" />
449<col class="field-body" />
450<tbody valign="top">
451<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>General</strong> (<em>dict</em>) &#8211; dictionary of phase info.; includes AtomTypes</td>
452</tr>
453<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">FFtable, dictionary of form factor data; key is atom type</td>
454</tr>
455</tbody>
456</table>
457</dd></dl>
458
459<dl class="function">
460<dt id="GSASIIstrIO.GetFprime">
461<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>
462<dd><p>Needs a doc string</p>
463</dd></dl>
464
465<dl class="function">
466<dt id="GSASIIstrIO.GetHistogramData">
467<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>
468<dd><p>needs a doc string</p>
469</dd></dl>
470
471<dl class="function">
472<dt id="GSASIIstrIO.GetHistogramNames">
473<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>
474<dd><p>Returns a list of histogram names found in GSASII gpx file</p>
475<table class="docutils field-list" frame="void" rules="none">
476<col class="field-name" />
477<col class="field-body" />
478<tbody valign="top">
479<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
480<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
481<li><strong>hNames</strong> (<em>str</em>) &#8211; list of histogram names</li>
482</ul>
483</td>
484</tr>
485<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>
486</td>
487</tr>
488</tbody>
489</table>
490</dd></dl>
491
492<dl class="function">
493<dt id="GSASIIstrIO.GetHistogramPhaseData">
494<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><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>
495<dd><p>needs a doc string</p>
496</dd></dl>
497
498<dl class="function">
499<dt id="GSASIIstrIO.GetHistograms">
500<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>
501<dd><p>Returns a dictionary of histograms found in GSASII gpx file</p>
502<table class="docutils field-list" frame="void" rules="none">
503<col class="field-name" />
504<col class="field-body" />
505<tbody valign="top">
506<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
507<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
508<li><strong>hNames</strong> (<em>str</em>) &#8211; list of histogram names</li>
509</ul>
510</td>
511</tr>
512<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>
513</td>
514</tr>
515</tbody>
516</table>
517</dd></dl>
518
519<dl class="function">
520<dt id="GSASIIstrIO.GetPawleyConstr">
521<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">GetPawleyConstr</tt><big>(</big><em>SGLaue</em>, <em>PawleyRef</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>
522<dd><p>needs a doc string</p>
523</dd></dl>
524
525<dl class="function">
526<dt id="GSASIIstrIO.GetPhaseData">
527<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>
528<dd><p>needs a doc string</p>
529</dd></dl>
530
531<dl class="function">
532<dt id="GSASIIstrIO.GetPhaseNames">
533<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>
534<dd><p>Returns a list of phase names found under &#8216;Phases&#8217; in GSASII gpx file</p>
535<table class="docutils field-list" frame="void" rules="none">
536<col class="field-name" />
537<col class="field-body" />
538<tbody valign="top">
539<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>
540</tr>
541<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">list of phase names</td>
542</tr>
543</tbody>
544</table>
545</dd></dl>
546
547<dl class="function">
548<dt id="GSASIIstrIO.GetRestraints">
549<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>
550<dd><p>Read the restraints from the GPX file</p>
551</dd></dl>
552
553<dl class="function">
554<dt id="GSASIIstrIO.GetRigidBodies">
555<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>
556<dd><p>Read the rigid body models from the GPX file</p>
557</dd></dl>
558
559<dl class="function">
560<dt id="GSASIIstrIO.GetRigidBodyModels">
561<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>
562<dd><p>needs a doc string</p>
563</dd></dl>
564
565<dl class="function">
566<dt id="GSASIIstrIO.GetUsedHistogramsAndPhases">
567<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>
568<dd><p>Returns all histograms that are found in any phase
569and any phase that uses a histogram</p>
570<table class="docutils field-list" frame="void" rules="none">
571<col class="field-name" />
572<col class="field-body" />
573<tbody valign="top">
574<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>
575</tr>
576<tr class="field-even field"><th class="field-name">Returns:</th><td class="field-body">(Histograms,Phases)<ul class="simple">
577<li>Histograms = dictionary of histograms as {name:data,...}</li>
578<li>Phases = dictionary of phases that use histograms</li>
579</ul>
580</td>
581</tr>
582</tbody>
583</table>
584</dd></dl>
585
586<dl class="function">
587<dt id="GSASIIstrIO.PrintRestraints">
588<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>
589<dd><p>needs a doc string</p>
590</dd></dl>
591
592<dl class="function">
593<dt id="GSASIIstrIO.ProcessConstraints">
594<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>
595<dd><p>interpret constraints</p>
596</dd></dl>
597
598<dl class="function">
599<dt id="GSASIIstrIO.SetHistogramData">
600<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>
601<dd><p>needs a doc string</p>
602</dd></dl>
603
604<dl class="function">
605<dt id="GSASIIstrIO.SetHistogramPhaseData">
606<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>
607<dd><p>needs a doc string</p>
608</dd></dl>
609
610<dl class="function">
611<dt id="GSASIIstrIO.SetPhaseData">
612<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>
613<dd><p>needs a doc string</p>
614</dd></dl>
615
616<dl class="function">
617<dt id="GSASIIstrIO.SetRigidBodyModels">
618<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>
619<dd><p>needs a doc string</p>
620</dd></dl>
621
622<dl class="function">
623<dt id="GSASIIstrIO.SetSeqResult">
624<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>
625<dd><p>Needs doc string</p>
626<table class="docutils field-list" frame="void" rules="none">
627<col class="field-name" />
628<col class="field-body" />
629<tbody valign="top">
630<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>
631</tr>
632</tbody>
633</table>
634</dd></dl>
635
636<dl class="function">
637<dt id="GSASIIstrIO.SetUsedHistogramsAndPhases">
638<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>
639<dd><p>Updates gpxfile from all histograms that are found in any phase
640and any phase that used a histogram. Also updates rigid body definitions.</p>
641<table class="docutils field-list" frame="void" rules="none">
642<col class="field-name" />
643<col class="field-body" />
644<tbody valign="top">
645<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
646<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
647<li><strong>Histograms</strong> (<em>dict</em>) &#8211; dictionary of histograms as {name:data,...}</li>
648<li><strong>Phases</strong> (<em>dict</em>) &#8211; dictionary of phases that use histograms</li>
649<li><strong>RigidBodies</strong> (<em>dict</em>) &#8211; dictionary of rigid bodies</li>
650<li><strong>CovData</strong> (<em>dict</em>) &#8211; dictionary of refined variables, varyList, &amp; covariance matrix</li>
651<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>
652</ul>
653</td>
654</tr>
655</tbody>
656</table>
657</dd></dl>
658
659<dl class="function">
660<dt id="GSASIIstrIO.ShowBanner">
661<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>
662<dd><p>Print authorship, copyright and citation notice</p>
663</dd></dl>
664
665<dl class="function">
666<dt id="GSASIIstrIO.ShowControls">
667<tt class="descclassname">GSASIIstrIO.</tt><tt class="descname">ShowControls</tt><big>(</big><em>Controls</em>, <em>pFile=None</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>
668<dd><p>Print controls information</p>
669</dd></dl>
670
671<dl class="function">
672<dt id="GSASIIstrIO.cellFill">
673<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>
674<dd><p>needs a doc string</p>
675</dd></dl>
676
677<dl class="function">
678<dt id="GSASIIstrIO.cellVary">
679<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>
680<dd><p>needs a doc string</p>
681</dd></dl>
682
683<dl class="function">
684<dt id="GSASIIstrIO.getBackupName">
685<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>
686<dd><p>Get the name for the backup .gpx file name</p>
687<table class="docutils field-list" frame="void" rules="none">
688<col class="field-name" />
689<col class="field-body" />
690<tbody valign="top">
691<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first simple">
692<li><strong>GPXfile</strong> (<em>str</em>) &#8211; full .gpx file name</li>
693<li><strong>makeBack</strong> (<em>bool</em>) &#8211; if True the name of a new file is returned, if
694False the name of the last file that exists is returned</li>
695</ul>
696</td>
697</tr>
698<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>
699</td>
700</tr>
701</tbody>
702</table>
703</dd></dl>
704
705<dl class="function">
706<dt id="GSASIIstrIO.getCellEsd">
707<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>
708<dd><p>needs a doc string</p>
709</dd></dl>
710
711</div>
712</div>
713
714
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717      </div>
718      <div class="sphinxsidebar">
719        <div class="sphinxsidebarwrapper">
720  <h3><a href="index.html">Table Of Contents</a></h3>
721  <ul>
722<li><a class="reference internal" href="#"><em>GSAS-II Structure  Submodules</em></a><ul>
723<li><a class="reference internal" href="#gsasiistrmain-main-structure-routine"><em>GSASIIstrMain: main structure routine</em></a></li>
724<li><a class="reference internal" href="#gsasiistrmath-structure-math-routines"><em>GSASIIstrMath - structure math routines</em></a></li>
725<li><a class="reference internal" href="#gsasiistrio-structure-i-o-routines"><em>GSASIIstrIO: structure I/O routines</em></a></li>
726</ul>
727</li>
728</ul>
729
730  <h4>Previous topic</h4>
731  <p class="topless"><a href="GSASIIGUI.html"
732                        title="previous chapter"><em>GSAS-II GUI Submodules</em></a></p>
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