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50	<h1>Source code for G2export_csv</h1><div class="highlight"><pre>
51	<span class="c">#!/usr/bin/env python</span>
52	<span class="c"># -- coding: utf-8 --</span>
53	<span class="c">########### SVN repository information ###################</span>
54	<span class="c"># $Date: 2015-10-10 11:58:12 -0500 (Sat, 10 Oct 2015) $</span>
55	<span class="c"># $Author: toby $</span>
56	<span class="c"># $Revision: 1997 $</span>
57	<span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/exports/G2export_csv.py $</span>
58	<span class="c"># $Id: G2export_csv.py 1997 2015-10-10 16:58:12Z toby $</span>
59	<span class="c">########### SVN repository information ###################</span>
60	<span class="sd">'''</span>
61	<span class="sd">Module G2export_csv: Spreadsheet export</span>
62	<span class="sd">-------------------------------------------</span>
63
64	<span class="sd">Code to create .csv (comma-separated variable) files for</span>
65	<span class="sd">GSAS-II data export to a spreadsheet program, etc.</span>
66
67	<span class="sd">'''</span>
68	<span class="kn">import</span> <span class="nn">os.path</span>
69	<span class="kn">import</span> <span class="nn">numpy</span> <span class="kn">as</span> <span class="nn">np</span>
70	<span class="kn">import</span> <span class="nn">GSASIIpath</span>
71	<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 1997 $"</span><span class="p">)</span>
72	<span class="kn">import</span> <span class="nn">GSASIIIO</span> <span class="kn">as</span> <span class="nn">G2IO</span>
73	<span class="kn">import</span> <span class="nn">GSASIIpy3</span> <span class="kn">as</span> <span class="nn">G2py3</span>
74	<span class="kn">import</span> <span class="nn">GSASIIobj</span> <span class="kn">as</span> <span class="nn">G2obj</span>
75	<span class="kn">import</span> <span class="nn">GSASIImath</span> <span class="kn">as</span> <span class="nn">G2mth</span>
76	<span class="kn">import</span> <span class="nn">GSASIIpwd</span> <span class="kn">as</span> <span class="nn">G2pwd</span>
77
78	<div class="viewcode-block" id="WriteList"><a class="viewcode-back" href="../exports.html#G2export_csv.WriteList">[docs]</a><span class="k">def</span> <span class="nf">WriteList</span><span class="p">(</span><span class="n">obj</span><span class="p">,</span><span class="n">headerItems</span><span class="p">):</span>
79	<span class="sd">'''Write a CSV header</span>
80
81	<span class="sd"> :param object obj: Exporter object</span>
82	<span class="sd"> :param list headerItems: items to write as a header</span>
83	<span class="sd"> '''</span>
84	<span class="n">line</span> <span class="o">=</span> <span class="s">''</span>
85	<span class="k">for</span> <span class="n">lbl</span> <span class="ow">in</span> <span class="n">headerItems</span><span class="p">:</span>
86	<span class="k">if</span> <span class="n">line</span><span class="p">:</span> <span class="n">line</span> <span class="o">+=</span> <span class="s">','</span>
87	<span class="n">line</span> <span class="o">+=</span> <span class="s">'"'</span><span class="o">+</span><span class="n">lbl</span><span class="o">+</span><span class="s">'"'</span>
88	<span class="n">obj</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">line</span><span class="p">)</span>
89	</div>
90	<div class="viewcode-block" id="ExportPhaseCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPhaseCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportPhaseCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
91	<span class="sd">'''Used to create a csv file for a phase</span>
92
93	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
94	<span class="sd"> '''</span>
95	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
96	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
97	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
98	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'CSV file'</span><span class="p">,</span>
99	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
100	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export phase as comma-separated (csv) file'</span>
101	<span class="p">)</span>
102	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'phase'</span><span class="p">]</span>
103	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">True</span> <span class="c"># allow multiple phases to be selected</span>
104
105	<div class="viewcode-block" id="ExportPhaseCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPhaseCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
106	<span class="sd">'''Export a phase as a csv file</span>
107	<span class="sd"> '''</span>
108	<span class="c"># the export process starts here</span>
109	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
110	<span class="c"># load all of the tree into a set of dicts</span>
111	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
112	<span class="c"># create a dict with refined values and their uncertainties</span>
113	<span class="bp">self</span><span class="o">.</span><span class="n">loadParmDict</span><span class="p">()</span>
114	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span> <span class="c"># set export parameters; get file name</span>
115	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
116	<span class="c"># if more than one format is selected, put them into a single file</span>
117	<span class="k">for</span> <span class="n">phasenam</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">phasenam</span><span class="p">:</span>
118	<span class="n">phasedict</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">]</span> <span class="c"># pointer to current phase info </span>
119	<span class="n">i</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">][</span><span class="s">'pId'</span><span class="p">]</span>
120	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'"'</span><span class="o">+</span><span class="s">"Phase "</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">" from "</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">G2frame</span><span class="o">.</span><span class="n">GSASprojectfile</span><span class="p">)</span><span class="o">+</span><span class="s">'"'</span><span class="p">)</span>
121	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'</span><span class="se">\n</span><span class="s">"Space group:","'</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasedict</span><span class="p">[</span><span class="s">'General'</span><span class="p">][</span><span class="s">'SGData'</span><span class="p">][</span><span class="s">'SpGrp'</span><span class="p">]</span><span class="o">.</span><span class="n">strip</span><span class="p">())</span><span class="o">+</span><span class="s">'"'</span><span class="p">)</span>
122	<span class="c"># get cell parameters & print them</span>
123	<span class="n">cellList</span><span class="p">,</span><span class="n">cellSig</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">GetCell</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span>
124	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,[</span><span class="s">'a'</span><span class="p">,</span><span class="s">'b'</span><span class="p">,</span><span class="s">'c'</span><span class="p">,</span><span class="s">'alpha'</span><span class="p">,</span><span class="s">'beta'</span><span class="p">,</span><span class="s">'gamma'</span><span class="p">,</span><span class="s">'volume'</span><span class="p">])</span>
125
126	<span class="n">line</span> <span class="o">=</span> <span class="s">''</span>
127	<span class="k">for</span> <span class="n">defsig</span><span class="p">,</span><span class="n">val</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span>
128	<span class="mi">3</span><span class="o"></span><span class="p">[</span><span class="o">-</span><span class="mf">0.00001</span><span class="p">]</span> <span class="o">+</span> <span class="mi">3</span><span class="o"></span><span class="p">[</span><span class="o">-</span><span class="mf">0.001</span><span class="p">]</span> <span class="o">+</span> <span class="p">[</span><span class="o">-</span><span class="mf">0.01</span><span class="p">],</span> <span class="c"># sign values to use when no sigma</span>
129	<span class="n">cellList</span>
130	<span class="p">):</span>
131	<span class="n">txt</span> <span class="o">=</span> <span class="n">G2mth</span><span class="o">.</span><span class="n">ValEsd</span><span class="p">(</span><span class="n">val</span><span class="p">,</span><span class="n">defsig</span><span class="p">)</span>
132	<span class="k">if</span> <span class="n">line</span><span class="p">:</span> <span class="n">line</span> <span class="o">+=</span> <span class="s">','</span>
133	<span class="n">line</span> <span class="o">+=</span> <span class="n">txt</span>
134	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">line</span><span class="p">)</span>
135
136	<span class="c"># get atoms and print separated by commas</span>
137	<span class="n">AtomsList</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">GetAtoms</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span>
138	<span class="c"># check for aniso atoms</span>
139	<span class="n">aniso</span> <span class="o">=</span> <span class="bp">False</span>
140	<span class="k">for</span> <span class="n">lbl</span><span class="p">,</span><span class="n">typ</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">xyz</span><span class="p">,</span><span class="n">td</span> <span class="ow">in</span> <span class="n">AtomsList</span><span class="p">:</span>
141	<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">td</span><span class="p">)</span> <span class="o">!=</span> <span class="mi">1</span><span class="p">:</span> <span class="n">aniso</span> <span class="o">=</span> <span class="bp">True</span>
142	<span class="n">lbllist</span> <span class="o">=</span> <span class="p">[</span><span class="s">"label"</span><span class="p">,</span><span class="s">"elem"</span><span class="p">,</span><span class="s">"mult"</span><span class="p">,</span><span class="s">"x"</span><span class="p">,</span><span class="s">"y"</span><span class="p">,</span><span class="s">"z"</span><span class="p">,</span><span class="s">"frac"</span><span class="p">,</span><span class="s">"Uiso"</span><span class="p">]</span>
143	<span class="k">if</span> <span class="n">aniso</span><span class="p">:</span> <span class="n">lbllist</span> <span class="o">+=</span> <span class="p">[</span><span class="s">'U11'</span><span class="p">,</span><span class="s">'U22'</span><span class="p">,</span><span class="s">'U33'</span><span class="p">,</span><span class="s">'U12'</span><span class="p">,</span><span class="s">'U13'</span><span class="p">,</span><span class="s">'U23'</span><span class="p">]</span>
144	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">lbllist</span><span class="p">)</span>
145
146	<span class="k">for</span> <span class="n">lbl</span><span class="p">,</span><span class="n">typ</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">xyz</span><span class="p">,</span><span class="n">td</span> <span class="ow">in</span> <span class="n">AtomsList</span><span class="p">:</span>
147	<span class="n">line</span> <span class="o">=</span> <span class="s">'"'</span> <span class="o">+</span> <span class="n">lbl</span> <span class="o">+</span> <span class="s">'","'</span> <span class="o">+</span> <span class="n">typ</span> <span class="o">+</span> <span class="s">'",'</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">mult</span><span class="p">)</span> <span class="o">+</span> <span class="s">','</span>
148	<span class="k">for</span> <span class="n">val</span><span class="p">,</span><span class="n">sig</span> <span class="ow">in</span> <span class="n">xyz</span><span class="p">:</span>
149	<span class="n">line</span> <span class="o">+=</span> <span class="n">G2mth</span><span class="o">.</span><span class="n">ValEsd</span><span class="p">(</span><span class="n">val</span><span class="p">,</span><span class="o">-</span><span class="nb">abs</span><span class="p">(</span><span class="n">sig</span><span class="p">))</span>
150	<span class="n">line</span> <span class="o">+=</span> <span class="s">","</span>
151	<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">td</span><span class="p">)</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
152	<span class="n">line</span> <span class="o">+=</span> <span class="n">G2mth</span><span class="o">.</span><span class="n">ValEsd</span><span class="p">(</span><span class="n">td</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="mi">0</span><span class="p">],</span><span class="o">-</span><span class="nb">abs</span><span class="p">(</span><span class="n">td</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="mi">1</span><span class="p">]))</span>
153	<span class="k">else</span><span class="p">:</span>
154	<span class="n">line</span> <span class="o">+=</span> <span class="s">","</span>
155	<span class="k">for</span> <span class="n">val</span><span class="p">,</span><span class="n">sig</span> <span class="ow">in</span> <span class="n">td</span><span class="p">:</span>
156	<span class="n">line</span> <span class="o">+=</span> <span class="n">G2mth</span><span class="o">.</span><span class="n">ValEsd</span><span class="p">(</span><span class="n">val</span><span class="p">,</span><span class="o">-</span><span class="nb">abs</span><span class="p">(</span><span class="n">sig</span><span class="p">))</span>
157	<span class="n">line</span> <span class="o">+=</span> <span class="s">","</span>
158	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">line</span><span class="p">)</span>
159	<span class="k">print</span><span class="p">(</span><span class="s">'Phase '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">' written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span>
160	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
161	</div></div>
162	<div class="viewcode-block" id="ExportPowderCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPowderCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportPowderCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
163	<span class="sd">'''Used to create a csv file for a powder data set</span>
164
165	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
166	<span class="sd"> '''</span>
167	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
168	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
169	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
170	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'CSV file'</span><span class="p">,</span>
171	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
172	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export powder data as comma-separated (csv) file'</span>
173	<span class="p">)</span>
174	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'powder'</span><span class="p">]</span>
175	<span class="c">#self.multiple = False # only allow one histogram to be selected</span>
176	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">True</span>
177
178	<span class="k">def</span> <span class="nf">Writer</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">TreeName</span><span class="p">,</span><span class="n">filename</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
179	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
180	<span class="n">histblk</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Histograms</span><span class="p">[</span><span class="n">TreeName</span><span class="p">]</span>
181	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"x"</span><span class="p">,</span><span class="s">"y_obs"</span><span class="p">,</span><span class="s">"weight"</span><span class="p">,</span><span class="s">"y_calc"</span><span class="p">,</span><span class="s">"y_bkg"</span><span class="p">))</span>
182	<span class="n">digitList</span> <span class="o">=</span> <span class="mi">2</span><span class="o"></span><span class="p">((</span><span class="mi">13</span><span class="p">,</span><span class="mi">3</span><span class="p">),)</span> <span class="o">+</span> <span class="p">((</span><span class="mi">13</span><span class="p">,</span><span class="mi">5</span><span class="p">),)</span> <span class="o">+</span> <span class="mi">2</span><span class="o"></span><span class="p">((</span><span class="mi">13</span><span class="p">,</span><span class="mi">3</span><span class="p">),)</span>
183	<span class="k">for</span> <span class="n">vallist</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">0</span><span class="p">],</span>
184	<span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span>
185	<span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">2</span><span class="p">],</span>
186	<span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">3</span><span class="p">],</span>
187	<span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">4</span><span class="p">],</span>
188	<span class="c">#histblk['Data'][5],</span>
189	<span class="p">):</span>
190	<span class="n">line</span> <span class="o">=</span> <span class="s">""</span>
191	<span class="k">for</span> <span class="n">val</span><span class="p">,</span><span class="n">digits</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">vallist</span><span class="p">,</span><span class="n">digitList</span><span class="p">):</span>
192	<span class="k">if</span> <span class="n">line</span><span class="p">:</span> <span class="n">line</span> <span class="o">+=</span> <span class="s">','</span>
193	<span class="n">line</span> <span class="o">+=</span> <span class="n">G2py3</span><span class="o">.</span><span class="n">FormatValue</span><span class="p">(</span><span class="n">val</span><span class="p">,</span><span class="n">digits</span><span class="p">)</span>
194	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">line</span><span class="p">)</span>
195	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
196
197	<div class="viewcode-block" id="ExportPowderCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPowderCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
198	<span class="sd">'''Export a set of powder data as a csv file</span>
199	<span class="sd"> '''</span>
200	<span class="c"># the export process starts here</span>
201	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
202	<span class="c"># load all of the tree into a set of dicts</span>
203	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
204	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">(</span> <span class="c"># set export parameters</span>
205	<span class="n">AskFile</span><span class="o">=</span><span class="s">'single'</span> <span class="c"># get a file name/directory to save in</span>
206	<span class="p">):</span> <span class="k">return</span>
207	<span class="n">filenamelist</span> <span class="o">=</span> <span class="p">[]</span>
208	<span class="k">for</span> <span class="n">hist</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">:</span>
209	<span class="c">#if len(self.histnam) > 1:</span>
210	<span class="c"># # multiple files: create a unique name from the histogram</span>
211	<span class="c"># fileroot = G2obj.MakeUniqueLabel(self.MakePWDRfilename(hist),filenamelist)</span>
212	<span class="c"># # create an instrument parameter file</span>
213	<span class="c"># self.filename = os.path.join(self.dirname,fileroot + self.extension)</span>
214	<span class="bp">self</span><span class="o">.</span><span class="n">Writer</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span>
215	<span class="k">print</span><span class="p">(</span><span class="s">'Histogram '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span><span class="o">+</span><span class="s">' written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span>
216	</div></div>
217	<div class="viewcode-block" id="ExportMultiPowderCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportMultiPowderCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportMultiPowderCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
218	<span class="sd">'''Used to create a csv file for a stack of powder data sets suitable for display </span>
219	<span class="sd"> purposes only; no y-calc or weights are exported only x & y-obs</span>
220	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
221	<span class="sd"> '''</span>
222	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
223	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
224	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
225	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'stacked CSV file'</span><span class="p">,</span>
226	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
227	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export powder data sets as a (csv) file - x,y-o1,y-o2,... only'</span>
228	<span class="p">)</span>
229	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'powder'</span><span class="p">]</span>
230	<span class="c">#self.multiple = False # only allow one histogram to be selected</span>
231	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">True</span>
232
233	<div class="viewcode-block" id="ExportMultiPowderCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportMultiPowderCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
234	<span class="sd">'''Export a set of powder data as a csv file</span>
235	<span class="sd"> '''</span>
236	<span class="c"># the export process starts here</span>
237	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
238	<span class="c"># load all of the tree into a set of dicts</span>
239	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
240	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">(</span> <span class="c"># set export parameters</span>
241	<span class="n">AskFile</span><span class="o">=</span><span class="s">'single'</span> <span class="c"># get a file name/directory to save in</span>
242	<span class="p">):</span> <span class="k">return</span>
243	<span class="n">filenamelist</span> <span class="o">=</span> <span class="p">[]</span>
244	<span class="n">csvData</span> <span class="o">=</span> <span class="p">[]</span>
245	<span class="n">headList</span> <span class="o">=</span> <span class="p">[</span><span class="s">"x"</span><span class="p">,]</span>
246	<span class="n">digitList</span> <span class="o">=</span> <span class="p">[]</span>
247	<span class="n">fileroot</span> <span class="o">=</span> <span class="n">G2obj</span><span class="o">.</span><span class="n">MakeUniqueLabel</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">MakePWDRfilename</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">[</span><span class="mi">0</span><span class="p">]),</span><span class="n">filenamelist</span><span class="p">)</span>
248	<span class="c"># create an instrument parameter file</span>
249	<span class="bp">self</span><span class="o">.</span><span class="n">filename</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">dirname</span><span class="p">,</span><span class="n">fileroot</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">extension</span><span class="p">)</span>
250	<span class="k">for</span> <span class="n">ihst</span><span class="p">,</span><span class="n">hist</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">):</span>
251	<span class="n">histblk</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Histograms</span><span class="p">[</span><span class="n">hist</span><span class="p">]</span>
252	<span class="n">headList</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="s">'y_obs_'</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">ihst</span><span class="p">))</span>
253	<span class="k">if</span> <span class="ow">not</span> <span class="n">ihst</span><span class="p">:</span>
254	<span class="n">digitList</span> <span class="o">=</span> <span class="p">[(</span><span class="mi">13</span><span class="p">,</span><span class="mi">3</span><span class="p">),]</span>
255	<span class="n">csvData</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">0</span><span class="p">])</span>
256	<span class="n">digitList</span> <span class="o">+=</span> <span class="p">[(</span><span class="mi">13</span><span class="p">,</span><span class="mi">3</span><span class="p">),]</span>
257	<span class="n">csvData</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Data'</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span>
258	<span class="k">print</span><span class="p">(</span><span class="s">'Histogram '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span><span class="o">+</span><span class="s">' written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span>
259	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
260	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">headList</span><span class="p">)</span>
261	<span class="k">for</span> <span class="n">vallist</span> <span class="ow">in</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">csvData</span><span class="p">)</span><span class="o">.</span><span class="n">T</span><span class="p">:</span>
262	<span class="n">line</span> <span class="o">=</span> <span class="s">""</span>
263	<span class="k">for</span> <span class="n">val</span><span class="p">,</span><span class="n">digits</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">vallist</span><span class="p">,</span><span class="n">digitList</span><span class="p">):</span>
264	<span class="k">if</span> <span class="n">line</span><span class="p">:</span> <span class="n">line</span> <span class="o">+=</span> <span class="s">','</span>
265	<span class="n">line</span> <span class="o">+=</span> <span class="n">G2py3</span><span class="o">.</span><span class="n">FormatValue</span><span class="p">(</span><span class="n">val</span><span class="p">,</span><span class="n">digits</span><span class="p">)</span>
266	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">line</span><span class="p">)</span>
267	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
268	</div></div>
269	<div class="viewcode-block" id="ExportPowderReflCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPowderReflCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportPowderReflCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
270	<span class="sd">'''Used to create a csv file of reflections from a powder data set</span>
271
272	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
273	<span class="sd"> '''</span>
274	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
275	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
276	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
277	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'reflection list as CSV'</span><span class="p">,</span>
278	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
279	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export powder reflection list as a comma-separated (csv) file'</span>
280	<span class="p">)</span>
281	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'powder'</span><span class="p">]</span>
282	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">False</span> <span class="c"># only allow one histogram to be selected</span>
283
284	<div class="viewcode-block" id="ExportPowderReflCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportPowderReflCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
285	<span class="sd">'''Export a set of powder reflections as a csv file</span>
286	<span class="sd"> '''</span>
287	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
288	<span class="c"># load all of the tree into a set of dicts</span>
289	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
290	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span> <span class="c"># set export parameters, get file name</span>
291	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
292	<span class="n">hist</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="c"># there should only be one histogram, in any case take the 1st</span>
293	<span class="n">histblk</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Histograms</span><span class="p">[</span><span class="n">hist</span><span class="p">]</span>
294	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'"Histogram"'</span><span class="p">)</span>
295	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'"'</span><span class="o">+</span><span class="n">hist</span><span class="o">+</span><span class="s">'"'</span><span class="p">)</span>
296	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">''</span><span class="p">)</span>
297	<span class="c"># table of phases</span>
298	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'"Phase name","phase #"'</span><span class="p">)</span>
299	<span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">phasenam</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="nb">sorted</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Reflection Lists'</span><span class="p">])):</span>
300	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'"'</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">'",'</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">i</span><span class="p">))</span>
301	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">''</span><span class="p">)</span>
302	<span class="c"># note addition of a phase # flag at end (i)</span>
303	<span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">phasenam</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="nb">sorted</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Reflection Lists'</span><span class="p">])):</span>
304	<span class="n">phasDict</span> <span class="o">=</span> <span class="n">histblk</span><span class="p">[</span><span class="s">'Reflection Lists'</span><span class="p">][</span><span class="n">phasenam</span><span class="p">]</span>
305	<span class="n">tname</span> <span class="o">=</span> <span class="p">{</span><span class="s">'T'</span><span class="p">:</span><span class="s">'TOF'</span><span class="p">,</span><span class="s">'C'</span><span class="p">:</span><span class="s">'2-theta'</span><span class="p">}[</span><span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">][</span><span class="mi">2</span><span class="p">]]</span>
306	<span class="k">if</span> <span class="n">phasDict</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">'Super'</span><span class="p">,</span><span class="bp">False</span><span class="p">):</span>
307	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"h"</span><span class="p">,</span><span class="s">"k"</span><span class="p">,</span><span class="s">"l"</span><span class="p">,</span><span class="s">"m"</span><span class="p">,</span><span class="n">tname</span><span class="p">,</span><span class="s">"F_obs"</span><span class="p">,</span><span class="s">"F_calc"</span><span class="p">,</span><span class="s">"phase"</span><span class="p">,</span><span class="s">"mult"</span><span class="p">,</span><span class="s">"sig"</span><span class="p">,</span><span class="s">"gam"</span><span class="p">,</span><span class="s">"FWHM"</span><span class="p">,</span><span class="s">"Prfo"</span><span class="p">,</span><span class="s">"phase #"</span><span class="p">))</span>
308	<span class="k">if</span> <span class="s">'T'</span> <span class="ow">in</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span>
309	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}"</span>
310	<span class="k">else</span><span class="p">:</span>
311	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}"</span>
312	<span class="n">refList</span> <span class="o">=</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'RefList'</span><span class="p">]</span>
313	<span class="k">for</span> <span class="n">refItem</span> <span class="ow">in</span> <span class="n">refList</span><span class="p">:</span>
314	<span class="k">if</span> <span class="s">'T'</span> <span class="ow">in</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span>
315	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">Prfo</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">17</span><span class="p">]</span>
316	<span class="n">FWHM</span> <span class="o">=</span> <span class="n">G2pwd</span><span class="o">.</span><span class="n">getgamFW</span><span class="p">(</span><span class="n">gam</span><span class="p">,</span><span class="n">sig</span><span class="p">)</span>
317	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">FWHM</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
318	<span class="k">else</span><span class="p">:</span> <span class="c">#convert to deg </span>
319	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span><span class="p">,</span><span class="n">Prfo</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">14</span><span class="p">]</span>
320	<span class="n">FWHM</span> <span class="o">=</span> <span class="n">G2pwd</span><span class="o">.</span><span class="n">getgamFW</span><span class="p">(</span><span class="n">gam</span><span class="p">,</span><span class="n">sig</span><span class="p">)</span>
321	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span> \
322	<span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="nb">max</span><span class="p">(</span><span class="n">sig</span><span class="p">,</span><span class="mf">0.0001</span><span class="p">))</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">gam</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">FWHM</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
323	<span class="k">else</span><span class="p">:</span>
324	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"h"</span><span class="p">,</span><span class="s">"k"</span><span class="p">,</span><span class="s">"l"</span><span class="p">,</span><span class="n">tname</span><span class="p">,</span><span class="s">"F_obs"</span><span class="p">,</span><span class="s">"F_calc"</span><span class="p">,</span><span class="s">"phase"</span><span class="p">,</span><span class="s">"mult"</span><span class="p">,</span><span class="s">"sig"</span><span class="p">,</span><span class="s">"gam"</span><span class="p">,</span><span class="s">"FWHM"</span><span class="p">,</span><span class="s">"Prfo"</span><span class="p">,</span><span class="s">"phase #"</span><span class="p">))</span>
325	<span class="k">if</span> <span class="s">'T'</span> <span class="ow">in</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span>
326	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}"</span>
327	<span class="k">else</span><span class="p">:</span>
328	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}"</span>
329	<span class="n">refList</span> <span class="o">=</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'RefList'</span><span class="p">]</span>
330	<span class="k">for</span> <span class="n">refItem</span> <span class="ow">in</span> <span class="n">refList</span><span class="p">:</span>
331	<span class="k">if</span> <span class="s">'T'</span> <span class="ow">in</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span>
332	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">Prfo</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">16</span><span class="p">]</span>
333	<span class="n">FWHM</span> <span class="o">=</span> <span class="n">G2pwd</span><span class="o">.</span><span class="n">getgamFW</span><span class="p">(</span><span class="n">gam</span><span class="p">,</span><span class="n">sig</span><span class="p">)</span>
334	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">FWHM</span><span class="p">,</span><span class="n">Prfo</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
335	<span class="k">else</span><span class="p">:</span> <span class="c">#convert to deg </span>
336	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span><span class="p">,</span><span class="n">Prfo</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">13</span><span class="p">]</span>
337	<span class="n">FWHM</span> <span class="o">=</span> <span class="n">G2pwd</span><span class="o">.</span><span class="n">getgamFW</span><span class="p">(</span><span class="n">gam</span><span class="p">,</span><span class="n">sig</span><span class="p">)</span>
338	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span> \
339	<span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="nb">max</span><span class="p">(</span><span class="n">sig</span><span class="p">,</span><span class="mf">0.0001</span><span class="p">))</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">gam</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">FWHM</span><span class="o">/</span><span class="mf">100.</span><span class="p">,</span><span class="n">Prfo</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
340	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
341	<span class="k">print</span><span class="p">(</span><span class="nb">str</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span><span class="o">+</span><span class="s">'reflections written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span>
342	</div></div>
343	<div class="viewcode-block" id="ExportSingleCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportSingleCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportSingleCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
344	<span class="sd">'''Used to create a csv file with single crystal reflection data</span>
345
346	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
347	<span class="sd"> '''</span>
348	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
349	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
350	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
351	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'CSV file'</span><span class="p">,</span>
352	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
353	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export reflection list as a comma-separated (csv) file'</span>
354	<span class="p">)</span>
355	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'single'</span><span class="p">]</span>
356	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">False</span> <span class="c"># only allow one histogram to be selected</span>
357
358	<div class="viewcode-block" id="ExportSingleCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportSingleCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
359	<span class="sd">'''Export a set of single crystal data as a csv file</span>
360	<span class="sd"> '''</span>
361	<span class="c"># the export process starts here</span>
362	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
363	<span class="c"># load all of the tree into a set of dicts</span>
364	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
365	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span> <span class="c"># set export parameters, get file name</span>
366	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
367	<span class="n">hist</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="c"># there should only be one histogram, in any case take the 1st</span>
368	<span class="n">histblk</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Histograms</span><span class="p">[</span><span class="n">hist</span><span class="p">]</span>
369	<span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">phasenam</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="nb">sorted</span><span class="p">(</span><span class="n">histblk</span><span class="p">[</span><span class="s">'Reflection Lists'</span><span class="p">])):</span>
370	<span class="n">phasDict</span> <span class="o">=</span> <span class="n">histblk</span><span class="p">[</span><span class="s">'Reflection Lists'</span><span class="p">][</span><span class="n">phasenam</span><span class="p">]</span>
371	<span class="n">tname</span> <span class="o">=</span> <span class="p">{</span><span class="s">'T'</span><span class="p">:</span><span class="s">'TOF'</span><span class="p">,</span><span class="s">'C'</span><span class="p">:</span><span class="s">'2-theta'</span><span class="p">}[</span><span class="n">phasDict</span><span class="p">[</span><span class="s">'Type'</span><span class="p">][</span><span class="mi">2</span><span class="p">]]</span>
372	<span class="k">if</span> <span class="n">phasDict</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">'Super'</span><span class="p">,</span><span class="bp">False</span><span class="p">):</span>
373	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"h"</span><span class="p">,</span><span class="s">"k"</span><span class="p">,</span><span class="s">"l"</span><span class="p">,</span><span class="s">"m"</span><span class="p">,</span><span class="n">tname</span><span class="p">,</span><span class="s">"F_obs"</span><span class="p">,</span><span class="s">"F_calc"</span><span class="p">,</span><span class="s">"phase"</span><span class="p">,</span><span class="s">"mult"</span><span class="p">,</span><span class="s">"phase #"</span><span class="p">))</span>
374	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}"</span>
375	<span class="n">refList</span> <span class="o">=</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'RefList'</span><span class="p">]</span>
376	<span class="k">for</span> <span class="n">refItem</span> <span class="ow">in</span> <span class="n">refList</span><span class="p">:</span>
377	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">13</span><span class="p">]</span>
378	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
379	<span class="k">else</span><span class="p">:</span>
380	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"h"</span><span class="p">,</span><span class="s">"k"</span><span class="p">,</span><span class="s">"l"</span><span class="p">,</span><span class="n">tname</span><span class="p">,</span><span class="s">"F_obs"</span><span class="p">,</span><span class="s">"F_calc"</span><span class="p">,</span><span class="s">"phase"</span><span class="p">,</span><span class="s">"mult"</span><span class="p">,</span><span class="s">"phase #"</span><span class="p">))</span>
381	<span class="n">fmt</span> <span class="o">=</span> <span class="s">"{:.0f},{:.0f},{:.0f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}"</span>
382	<span class="n">refList</span> <span class="o">=</span> <span class="n">phasDict</span><span class="p">[</span><span class="s">'RefList'</span><span class="p">]</span>
383	<span class="k">for</span> <span class="n">refItem</span> <span class="ow">in</span> <span class="n">refList</span><span class="p">:</span>
384	<span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">dsp</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Icorr</span> <span class="o">=</span> <span class="n">refItem</span><span class="p">[:</span><span class="mi">12</span><span class="p">]</span>
385	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">h</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">pos</span><span class="p">,</span><span class="n">Fobs</span><span class="p">,</span><span class="n">Fcalc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">mult</span><span class="p">,</span><span class="n">i</span><span class="p">))</span>
386	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
387	<span class="k">print</span><span class="p">(</span><span class="nb">str</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span><span class="o">+</span><span class="s">' written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullname</span><span class="p">))</span>
388	</div></div>
389	<div class="viewcode-block" id="ExportStrainCSV"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportStrainCSV">[docs]</a><span class="k">class</span> <span class="nc">ExportStrainCSV</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
390	<span class="sd">'''Used to create a csv file with single crystal reflection data</span>
391
392	<span class="sd"> :param wx.Frame G2frame: reference to main GSAS-II frame</span>
393	<span class="sd"> '''</span>
394	<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">G2frame</span><span class="p">):</span>
395	<span class="nb">super</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">,</span><span class="bp">self</span><span class="p">)</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span> <span class="c"># fancy way to say <parentclass>.__init__</span>
396	<span class="n">G2frame</span><span class="o">=</span><span class="n">G2frame</span><span class="p">,</span>
397	<span class="n">formatName</span> <span class="o">=</span> <span class="s">'Strain CSV file'</span><span class="p">,</span>
398	<span class="n">extension</span><span class="o">=</span><span class="s">'.csv'</span><span class="p">,</span>
399	<span class="n">longFormatName</span> <span class="o">=</span> <span class="s">'Export strain results as a comma-separated (csv) file'</span>
400	<span class="p">)</span>
401	<span class="bp">self</span><span class="o">.</span><span class="n">exporttype</span> <span class="o">=</span> <span class="p">[</span><span class="s">'image'</span><span class="p">]</span>
402	<span class="bp">self</span><span class="o">.</span><span class="n">multiple</span> <span class="o">=</span> <span class="bp">False</span> <span class="c"># only allow one histogram to be selected</span>
403
404	<div class="viewcode-block" id="ExportStrainCSV.Exporter"><a class="viewcode-back" href="../exports.html#G2export_csv.ExportStrainCSV.Exporter">[docs]</a> <span class="k">def</span> <span class="nf">Exporter</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
405	<span class="sd">'''Export a set of single crystal data as a csv file</span>
406	<span class="sd"> '''</span>
407	<span class="c"># the export process starts here</span>
408	<span class="bp">self</span><span class="o">.</span><span class="n">InitExport</span><span class="p">(</span><span class="n">event</span><span class="p">)</span>
409	<span class="c"># load all of the tree into a set of dicts</span>
410	<span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
411	<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span> <span class="c"># set export parameters, get file name</span>
412	<span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
413	<span class="n">hist</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">histnam</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="c"># there should only be one histogram, in any case take the 1st</span>
414	<span class="n">histblk</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Histograms</span><span class="p">[</span><span class="n">hist</span><span class="p">]</span>
415	<span class="n">StrSta</span> <span class="o">=</span> <span class="n">histblk</span><span class="p">[</span><span class="s">'Stress/Strain'</span><span class="p">]</span>
416	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"Dset"</span><span class="p">,</span><span class="s">"Dcalc"</span><span class="p">,</span><span class="s">"e11"</span><span class="p">,</span><span class="s">"sig(e11)"</span><span class="p">,</span><span class="s">"e12"</span><span class="p">,</span><span class="s">"sig(e12)"</span><span class="p">,</span><span class="s">"e22"</span><span class="p">,</span><span class="s">"sig(e22)"</span><span class="p">))</span>
417	<span class="n">fmt</span> <span class="o">=</span> <span class="mi">2</span><span class="o"></span><span class="s">"{:.5f},"</span><span class="o">+</span><span class="mi">6</span><span class="o"></span><span class="s">"{:.0f},"</span>
418	<span class="n">fmt1</span> <span class="o">=</span> <span class="s">"{:.5f}"</span>
419	<span class="n">fmt2</span> <span class="o">=</span> <span class="s">"{:.2f},{:.5f},{:.5f}"</span>
420	<span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">StrSta</span><span class="p">[</span><span class="s">'d-zero'</span><span class="p">]:</span>
421	<span class="n">Emat</span> <span class="o">=</span> <span class="n">item</span><span class="p">[</span><span class="s">'Emat'</span><span class="p">]</span>
422	<span class="n">Esig</span> <span class="o">=</span> <span class="n">item</span><span class="p">[</span><span class="s">'Esig'</span><span class="p">]</span>
423	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">item</span><span class="p">[</span><span class="s">'Dset'</span><span class="p">],</span><span class="n">item</span><span class="p">[</span><span class="s">'Dcalc'</span><span class="p">],</span><span class="n">Emat</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">Esig</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">Emat</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">Esig</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">Emat</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">Esig</span><span class="p">[</span><span class="mi">2</span><span class="p">]))</span>
424	<span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">StrSta</span><span class="p">[</span><span class="s">'d-zero'</span><span class="p">]:</span>
425	<span class="n">WriteList</span><span class="p">(</span><span class="bp">self</span><span class="p">,(</span><span class="s">"Azm"</span><span class="p">,</span><span class="s">"dobs"</span><span class="p">,</span><span class="s">"dcalc"</span><span class="p">,</span><span class="s">"Dset="</span><span class="o">+</span><span class="n">fmt1</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">item</span><span class="p">[</span><span class="s">'Dset'</span><span class="p">])))</span>
426	<span class="n">ring</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">vstack</span><span class="p">((</span><span class="n">item</span><span class="p">[</span><span class="s">'ImtaObs'</span><span class="p">],</span><span class="n">item</span><span class="p">[</span><span class="s">'ImtaCalc'</span><span class="p">]))</span>
427	<span class="k">for</span> <span class="n">dat</span> <span class="ow">in</span> <span class="n">ring</span><span class="o">.</span><span class="n">T</span><span class="p">:</span>
428	<span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">fmt2</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">dat</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">dat</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">dat</span><span class="p">[</span><span class="mi">2</span><span class="p">]))</span>
429	<span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
430	<span class="k">print</span><span class="p">(</span><span class="nb">str</span><span class="p">(</span><span class="n">hist</span><span class="p">)</span><span class="o">+</span><span class="s">' written to file '</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span></div></div>
431	</pre></div>
432
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