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53<h1>GSAS-II Developer&#8217;s Documentation<a class="headerlink" href="#gsas-ii-developer-s-documentation" title="Permalink to this headline">¶</a></h1>
54<div class="toctree-wrapper compound">
55<ul>
56<li class="toctree-l1"><a class="reference internal" href="GSASII.html"><em>GSAS-II Main Module</em></a></li>
57<li class="toctree-l1"><a class="reference internal" href="GSASIIobj.html"><em>GSASIIobj: Data objects</em></a><ul>
58<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#constraints-tree-item">Constraints Tree Item</a></li>
59<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#covariance-tree-item">Covariance Tree Item</a></li>
60<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#phase-tree-items">Phase Tree Items</a></li>
61<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#rigid-body-objects">Rigid Body Objects</a></li>
62<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#space-group-objects">Space Group Objects</a></li>
63<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#atom-records">Atom Records</a></li>
64<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#drawing-atom-records">Drawing Atom Records</a></li>
65<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#powder-diffraction-tree-items">Powder Diffraction Tree Items</a></li>
66<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#powder-reflection-data-structure">Powder Reflection Data Structure</a></li>
67<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#single-crystal-tree-items">Single Crystal Tree Items</a></li>
68<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#single-crystal-reflection-data-structure">Single Crystal Reflection Data Structure</a></li>
69<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#image-data-structure">Image Data Structure</a></li>
70<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#parameter-dictionary">Parameter Dictionary</a></li>
71<li class="toctree-l2"><a class="reference internal" href="GSASIIobj.html#classes-and-routines"><em>Classes and routines</em></a></li>
72</ul>
73</li>
74<li class="toctree-l1"><a class="reference internal" href="GSASIIutil.html"><em>GSAS-II Utility Modules</em></a><ul>
75<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiidata-data-for-computations"><em>GSASIIdata: Data for computations</em></a></li>
76<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiipath-locations-updates"><em>GSASIIpath: locations &amp; updates</em></a></li>
77<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiilog-logging-of-actions"><em>GSASIIlog: Logging of &#8220;Actions&#8221;</em></a></li>
78<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#config-example-py-configuration-options"><em>config_example.py: Configuration options</em></a></li>
79<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiielem-functions-for-element-types"><em>GSASIIElem: functions for element types</em></a></li>
80<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiilattice-unit-cells"><em>GSASIIlattice: Unit cells</em></a></li>
81<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gsasiispc-space-group-module"><em>GSASIIspc: Space group module</em></a></li>
82<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#gltext-draw-opengl-text"><em>gltext: draw OpenGL text</em></a></li>
83<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#elementtable-periodic-table-data"><em>ElementTable: Periodic Table Data</em></a></li>
84<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#formfactors-scattering-data"><em>FormFactors: Scattering Data</em></a></li>
85<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#imagecalibrants-calibration-standards"><em>ImageCalibrants: Calibration Standards</em></a></li>
86<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#atmdata-table-of-atomic-data"><em>atmdata: Table of atomic data</em></a></li>
87<li class="toctree-l2"><a class="reference internal" href="GSASIIutil.html#defaultiparms-table-of-instrument-parameters"><em>defaultIparms: Table of instrument parameters</em></a></li>
88</ul>
89</li>
90<li class="toctree-l1"><a class="reference internal" href="GSASIIGUIr.html"><em>GSAS-II GUI Routines</em></a><ul>
91<li class="toctree-l2"><a class="reference internal" href="GSASIIGUIr.html#gsasiictrls-custom-gui-controls"><em>GSASIIctrls: Custom GUI controls</em></a></li>
92<li class="toctree-l2"><a class="reference internal" href="GSASIIGUIr.html#gsasiigrid-basic-gui-routines"><em>GSASIIgrid: Basic GUI routines</em></a></li>
93<li class="toctree-l2"><a class="reference internal" href="GSASIIGUIr.html#gsasiiio-misc-i-o-routines"><em>GSASIIIO: Misc I/O routines</em></a></li>
94<li class="toctree-l2"><a class="reference internal" href="GSASIIGUIr.html#readmarccdframe-read-mar-files"><em>ReadMarCCDFrame: Read Mar Files</em></a></li>
95<li class="toctree-l2"><a class="reference internal" href="GSASIIGUIr.html#gsasiipy3-python-3-x-routines"><em>GSASIIpy3: Python 3.x Routines</em></a></li>
96</ul>
97</li>
98<li class="toctree-l1"><a class="reference internal" href="GSASIIGUI.html"><em>GSAS-II GUI Submodules</em></a><ul>
99<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiiphsgui-phase-gui"><em>GSASIIphsGUI: Phase GUI</em></a></li>
100<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiiddatagui-phase-diffraction-data-gui"><em>GSASIIddataGUI: Phase Diffraction Data GUI</em></a></li>
101<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiielemgui-gui-to-select-and-delete-element-lists"><em>GSASIIElemGUI: GUI to select and delete element lists</em></a></li>
102<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiiconstrgui-constraint-gui-routines"><em>GSASIIconstrGUI: Constraint GUI routines</em></a></li>
103<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiiimggui-image-gui"><em>GSASIIimgGUI: Image GUI</em></a></li>
104<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiipwdgui-powder-pattern-gui-routines"><em>GSASIIpwdGUI: Powder Pattern GUI routines</em></a></li>
105<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiirestrgui-restraint-gui-routines"><em>GSASIIrestrGUI: Restraint GUI routines</em></a></li>
106<li class="toctree-l2"><a class="reference internal" href="GSASIIGUI.html#gsasiiexprgui-expression-handling"><em>GSASIIexprGUI: Expression Handling</em></a></li>
107</ul>
108</li>
109<li class="toctree-l1"><a class="reference internal" href="GSASIIstruc.html"><em>GSAS-II Structure  Submodules</em></a><ul>
110<li class="toctree-l2"><a class="reference internal" href="GSASIIstruc.html#gsasiistrmain-main-structure-routine"><em>GSASIIstrMain: main structure routine</em></a></li>
111<li class="toctree-l2"><a class="reference internal" href="GSASIIstruc.html#gsasiistrmath-structure-math-routines"><em>GSASIIstrMath - structure math routines</em></a></li>
112<li class="toctree-l2"><a class="reference internal" href="GSASIIstruc.html#gsasiistrio-structure-i-o-routines"><em>GSASIIstrIO: structure I/O routines</em></a></li>
113</ul>
114</li>
115<li class="toctree-l1"><a class="reference internal" href="GSASIImapvars.html"><em>GSASIImapvars: Parameter constraints</em></a><ul>
116<li class="toctree-l2"><a class="reference internal" href="GSASIImapvars.html#external-routines"><em>External Routines</em></a></li>
117<li class="toctree-l2"><a class="reference internal" href="GSASIImapvars.html#global-variables"><em>Global Variables</em></a></li>
118<li class="toctree-l2"><a class="reference internal" href="GSASIImapvars.html#routines"><em>Routines</em></a></li>
119</ul>
120</li>
121<li class="toctree-l1"><a class="reference internal" href="GSASIIimage.html"><em>GSASIIimage: Image calc module</em></a></li>
122<li class="toctree-l1"><a class="reference internal" href="GSASIImath.html"><em>GSASIImath: computation module</em></a></li>
123<li class="toctree-l1"><a class="reference internal" href="GSASIIindex.html"><em>GSASIIindex: Cell Indexing Module</em></a></li>
124<li class="toctree-l1"><a class="reference internal" href="GSASIIplot.html"><em>GSASIIplot: plotting routines</em></a></li>
125<li class="toctree-l1"><a class="reference internal" href="GSASIIpwd.html"><em>GSASII powder calculation module</em></a></li>
126<li class="toctree-l1"><a class="reference internal" href="SAS.html"><em>GSAS-II Small Angle Scattering Submodules</em></a><ul>
127<li class="toctree-l2"><a class="reference internal" href="SAS.html#gsasii-small-angle-calculation-module"><em>GSASII small angle calculation module</em></a></li>
128<li class="toctree-l2"><a class="reference internal" href="SAS.html#substances-define-materials"><em>Substances: Define Materials</em></a></li>
129</ul>
130</li>
131<li class="toctree-l1"><a class="reference internal" href="GSASIIscripts.html"><em>GSAS-II Scripts</em></a><ul>
132<li class="toctree-l2"><a class="reference internal" href="GSASIIscripts.html#testderiv-check-derivative-computation"><em>testDeriv: Check derivative computation</em></a></li>
133<li class="toctree-l2"><a class="reference internal" href="GSASIIscripts.html#gsasiitestplot-plotting-for-testderiv"><em>GSASIItestplot: Plotting for testDeriv</em></a></li>
134<li class="toctree-l2"><a class="reference internal" href="GSASIIscripts.html#scanccd-reduce-data-from-scanning-ccd"><em>scanCCD: reduce data from scanning CCD</em></a></li>
135<li class="toctree-l2"><a class="reference internal" href="GSASIIscripts.html#makemacapp-create-mac-applet"><em>makeMacApp: Create Mac Applet</em></a></li>
136<li class="toctree-l2"><a class="reference internal" href="GSASIIscripts.html#unit-tests-self-test-module"><em>unit_tests: Self-test Module</em></a></li>
137</ul>
138</li>
139<li class="toctree-l1"><a class="reference internal" href="exports.html"><em>GSAS-II Export Modules</em></a><ul>
140<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-examples-examples"><em>Module G2export_examples: Examples</em></a></li>
141<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-csv-spreadsheet-export"><em>Module G2export_csv: Spreadsheet export</em></a></li>
142<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-pdb-macromolecular-export"><em>Module G2export_PDB: Macromolecular export</em></a></li>
143<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-image-2d-image-data-export"><em>Module G2export_image: 2D Image data export</em></a></li>
144<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-map-map-export"><em>Module G2export_map: Map export</em></a></li>
145<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-shelx-examples"><em>Module G2export_shelx: Examples</em></a></li>
146<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-cif-cif-exports"><em>Module G2export_CIF: CIF Exports</em></a></li>
147<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-pwdr-export-powder-input-files"><em>Module G2export_pwdr: Export powder input files</em></a></li>
148<li class="toctree-l2"><a class="reference internal" href="exports.html#module-g2export-fit2d-fit2d-chi-export"><em>Module G2export_FIT2D: Fit2D &#8220;Chi&#8221; export</em></a></li>
149</ul>
150</li>
151<li class="toctree-l1"><a class="reference internal" href="imports.html"><em>GSAS-II Import Modules</em></a><ul>
152<li class="toctree-l2"><a class="reference internal" href="imports.html#writing-an-import-routine">Writing an Import Routine</a><ul>
153<li class="toctree-l3"><a class="reference internal" href="imports.html#init">__init__()</a></li>
154<li class="toctree-l3"><a class="reference internal" href="imports.html#reader">Reader()</a><ul>
155<li class="toctree-l4"><a class="reference internal" href="imports.html#reader-return-values">Reader return values</a></li>
156<li class="toctree-l4"><a class="reference internal" href="imports.html#self-warnings">self.warnings</a></li>
157<li class="toctree-l4"><a class="reference internal" href="imports.html#self-errors">self.errors</a></li>
158<li class="toctree-l4"><a class="reference internal" href="imports.html#self-repeat">self.repeat</a></li>
159<li class="toctree-l4"><a class="reference internal" href="imports.html#support-routines"><em>support routines</em></a></li>
160</ul>
161</li>
162<li class="toctree-l3"><a class="reference internal" href="imports.html#contentsvalidator">ContentsValidator()</a></li>
163<li class="toctree-l3"><a class="reference internal" href="imports.html#reinitialize">ReInitialize()</a><ul>
164<li class="toctree-l4"><a class="reference internal" href="imports.html#contentsvalidator-return-values">ContentsValidator return values</a></li>
165</ul>
166</li>
167</ul>
168</li>
169<li class="toctree-l2"><a class="reference internal" href="imports.html#phase-import-routines">Phase Import Routines</a><ul>
170<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2phase-pdb-exp-jana-m40-m50"><em>Module G2phase: PDB, .EXP &amp; JANA m40,m50</em></a></li>
171<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2phase-gpx-import-phase-from-gsas-ii-project"><em>Module G2phase_GPX: Import phase from GSAS-II project</em></a></li>
172<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2phase-cif-coordinates-from-cif"><em>Module G2phase_CIF: Coordinates from CIF</em></a></li>
173</ul>
174</li>
175<li class="toctree-l2"><a class="reference internal" href="imports.html#powder-data-import-routines">Powder Data Import Routines</a><ul>
176<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2pwd-gpx-gsas-ii-projects"><em>Module G2pwd_GPX: GSAS-II projects</em></a></li>
177<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2pwd-fxye-gsas-data-files"><em>Module G2pwd_fxye: GSAS data files</em></a></li>
178<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2pwd-xye-topas-xye-data"><em>Module G2pwd_xye: Topas .xye data</em></a></li>
179<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2pwd-cif-cif-powder-data"><em>Module G2pwd_CIF: CIF powder data</em></a></li>
180</ul>
181</li>
182<li class="toctree-l2"><a class="reference internal" href="imports.html#single-crystal-data-import-routines">Single Crystal Data Import Routines</a><ul>
183<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2sfact-simple-hkl-import"><em>Module G2sfact: simple HKL import</em></a></li>
184<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2sfact-cif-cif-import"><em>Module G2sfact_CIF: CIF import</em></a></li>
185</ul>
186</li>
187<li class="toctree-l2"><a class="reference internal" href="imports.html#small-angle-scattering-data-import-routines">Small Angle Scattering Data Import Routines</a><ul>
188<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2sad-xye-read-small-angle-data"><em>Module G2sad_xye: read small angle data</em></a></li>
189</ul>
190</li>
191<li class="toctree-l2"><a class="reference internal" href="imports.html#image-import-routines">Image Import Routines</a><ul>
192<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-adsc-img-image-file"><em>Module G2img_ADSC: .img image file</em></a></li>
193<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-edf-edf-image-file"><em>Module G2img_EDF: .edf image file</em></a></li>
194<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-g2-python-pickled-image"><em>Module G2img_G2: Python pickled image</em></a></li>
195<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-ge-summed-ge-image-file"><em>Module G2img_GE: summed GE image file</em></a></li>
196<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-mar-mar-image-files"><em>Module G2img_MAR: MAR image files</em></a></li>
197<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-rigaku-stl-image-file"><em>Module G2img_Rigaku: .stl image file</em></a></li>
198<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-tif-tif-image-file"><em>Module G2img_TIF: .tif image file</em></a></li>
199<li class="toctree-l3"><a class="reference internal" href="imports.html#module-g2img-png-png-image-file"><em>Module G2img_png: png image file</em></a></li>
200</ul>
201</li>
202</ul>
203</li>
204</ul>
205</div>
206<div class="section" id="required-packages">
207<h2><em>Required packages</em><a class="headerlink" href="#required-packages" title="Permalink to this headline">¶</a></h2>
208<p>Note that GSAS-II requires the Python extension packages</p>
209<ul class="simple">
210<li>wxPython (<a class="reference external" href="http://wxpython.org/docs/api/">http://wxpython.org/docs/api/</a>),</li>
211<li>NumPy (<a class="reference external" href="http://docs.scipy.org/doc/numpy/reference/">http://docs.scipy.org/doc/numpy/reference/</a>),</li>
212<li>SciPy (<a class="reference external" href="http://docs.scipy.org/doc/scipy/reference/">http://docs.scipy.org/doc/scipy/reference/</a>),</li>
213<li>matplotlib (<a class="reference external" href="http://matplotlib.org/contents.html">http://matplotlib.org/contents.html</a>)</li>
214<li>PIL or Pillow (<a class="reference external" href="https://pillow.readthedocs.org">https://pillow.readthedocs.org</a>) and</li>
215<li>PyOpenGL (<a class="reference external" href="http://pyopengl.sourceforge.net/documentation">http://pyopengl.sourceforge.net/documentation</a>)</li>
216</ul>
217<p>These packages are not distributed as part of the Python standard
218library and must be obtained separately (or in a bundled Python
219package such as the Enthought Python Distribution/Canopy or
220Continuum.io&#8217;s anaconda).  The PyOpenGL package will be installed into
221Python by GSAS-II if not found, so it does not need to be included in
222the Python bundle, but the setuptools package
223(<a class="reference external" href="https://pythonhosted.org/setuptools/">https://pythonhosted.org/setuptools/</a>) is needed by GSAS-II to install
224PyOpenGL.</p>
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239<li><a class="reference internal" href="#">GSAS-II Developer&#8217;s Documentation</a><ul>
240<li><a class="reference internal" href="#required-packages"><em>Required packages</em></a></li>
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