Changeset 5052

Timestamp:

Oct 25, 2021 2:40:28 PM (2 years ago)

Author:

toby

Message:

Update PSD model in FPA code/docs; minor changes in comments

Location:

trunk

Files:

• GSASIIfpaGUI.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• exports/G2export_CIF.py (modified) (6 diffs)
• help/gsasII.html (modified) (6 diffs)

trunk/GSASIIfpaGUI.py

@@ -78 +78 @@
 
 BBPSDDetector = [
-    ('lpsd_th2_angular_range', 3.0, 'Angular range observed by PSD (degrees 2Theta)'),
-    ('lpsd_equitorial_divergence', 0.1, 'Equatorial divergence of the primary beam (degrees)'),]
+    ('SiPSD_th2_angular_range', 3.0, 'Angular range observed by PSD (degrees 2Theta)'),]
 '''Additional FPA dict entries used in :func:`FillParmSizer` 
-needed for Bragg Brentano instruments with linear (1-D) PSD detectors.
+needed for Bragg Brentano instruments with linear (1-D) Si PSD detectors.
 '''
 
@@ -467 +466 @@
             }
 
-    if InpParms.get('lpsd_equitorial_divergence',0) > 0 and InpParms.get(
-            'lpsd_th2_angular_range',0) > 0 and DetMode == 'BBPSD':
-        PSDdetector_length_mm=np.arcsin(np.pi*InpParms['lpsd_th2_angular_range']/180.
+    if InpParms.get('SiPSD_th2_angular_range',0) > 0 and DetMode == 'BBPSD':
+        PSDdetector_length_mm=np.arcsin(np.pi*InpParms['SiPSD_th2_angular_range']/180.
                                             )*InpParms['Rs'] # mm
         NISTparms["si_psd"] = {
-            'equatorial_divergence_deg': InpParms['lpsd_equitorial_divergence'],
             'si_psd_window_bounds': (0.,PSDdetector_length_mm/1000.)
             }

trunk/GSASIIplot.py

@@ -2994 +2994 @@
     if not G2frame.PatternId:
         return
-    if 'PKS' in plottype:
+    if 'PKS' in plottype: # This is probably not used anymore; PlotPowderLines seems to be called directly
         PlotPowderLines(G2frame)
         return

trunk/exports/G2export_CIF.py

@@ -1843 +1843 @@
 
             TODO: this is based on WriteDistances and could likely be merged with that
-            without too much work.
-
-            TODO: need a method to select publication flags for distances/angles
+            without too much work. Note also that G2stMn.RetDistAngle is pretty slow for 
+            sequential fits, since it is called so many times. 
             '''
             #breakpoint()
@@ -3253 +3252 @@
                 dlg.CenterOnParent()
 
-                # publication info
+                # publication info block
                 step = 1
                 dlg.Update(step,"Exporting overall section")
@@ -3263 +3262 @@
                 writeCIFtemplate(self.OverallParms['Controls'],'publ') #insert the publication template
                 # ``template_publ.cif`` or a modified version
-                # overall info
+                
+                # overall info block
                 WriteCIFitem(self.fp, 'data_'+str(self.CIFname)+'_overall')
                 WriteOverall('seq')
@@ -3356 +3356 @@
                     WriteCIFitem(self.fp,s+'\n')
 
-                # sample template info & info for all phases
-
+                # sample template info: a block for each phase in project
                 i = sorted(self.powderDict.keys())[0]
                 hist = self.powderDict[i]
@@ -3372 +3371 @@
                         writeCIFtemplate(self.Phases[phasenam]['General'],'phase',phasenam) # write phase template
                         WriteSeqOverallPhaseInfo(phasenam,histblk)
-                        
+
+                # create a block for each histogram, include phase in block for one-phase refinements
+                # or separate blocks for each phase & histogram if more than one phase
                 for i in sorted(self.powderDict.keys()):
                     hist = self.powderDict[i]
+                    print('processing hist #',i,hist)
                     hId = self.Histograms[hist]['hId']
                     dlg.Update(step,"Exporting "+hist.strip())
@@ -3422 +3424 @@
                     WritePowderData(hist,seq=True) # write background, data & reflections, some instrument & sample terms
                     WriteCIFitem(self.fp, '\n# PHASE INFO FOR HISTOGRAM '+hist)
+                    # loop over phases, add a block header if there is more than one phase
                     for j,phasenam in enumerate(sorted(self.Phases.keys())):
                         pId = self.Phases[phasenam]['pId']

trunk/help/gsasII.html

@@ -2689 +2689 @@
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-  minor-latin'>Angle in axial direction describing the sample illumination for
+  minor-latin'>Angle in equatorial plane describing the sample illumination for
   a Bragg-Brentano instrument<o:p></o:p></span></p>
   </td>
@@ -3030 +3030 @@
   <p class=MsoNormal align=center style='text-align:center'><i><span
   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Linear
-  position-sensitive detector parameters<o:p></o:p></span></i></p>
+  position-sensitive detector parameter<o:p></o:p></span></i></p>
   </td>
  </tr>
@@ -3038 +3038 @@
   padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
-  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>lpsd_th2_angular_range<o:p></o:p></span></p>
+  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>SiPSD_th2_angular_range<o:p></o:p></span></p>
   </td>
   <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
@@ -3056 +3056 @@
   minor-latin'>theta</span><span style='mso-fareast-font-family:"Times New Roman";
   mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>) range
-  in equatorial plane that the entire PSD subtends</span><span
+  in equatorial plane that the entire Si PSD subtends (<I>not implemented in Topas</I>)</span><span
   style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
-  </td>
- </tr>
- <tr style='mso-yfti-irow:19'>
-  <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt;
-  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
-  padding:0in 5.4pt 0in 5.4pt'>
-  <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family:
-  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
-  color:black'>lpsd_equitorial_divergence</span></span><span style='mso-fareast-font-family:
-  "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;
-  color:black'><o:p></o:p></span></p>
-  </td>
-  <td width=71 valign=top style='width:53.05pt;border-top:none;border-left:
-  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
-  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
-  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
-  <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-  minor-latin'>degrees<o:p></o:p></span></p>
-  </td>
-  <td width=354 valign=top style='width:265.6pt;border-top:none;border-left:
-  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
-  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
-  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
-  <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
-  mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Divergence
-  of the x-ray beam in the equatorial plane</span><span style='mso-bidi-font-family:
-  Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p>
   </td>
  </tr>
@@ -3195 +3168 @@
   mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
   <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-  minor-latin'>micron<o:p></o:p></span></p>
+  minor-latin'>&mu;m (micron)<o:p></o:p></span></p>
   </td>
   <td width=354 valign=top style='width:265.6pt;border-top:none;border-left:
@@ -5066 +5039 @@
 
 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span
-style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Fri Oct 22 17:34:15 CDT 2021 <!-- hhmts end --><o:p></o:p></span></p>
+style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Mon Oct 25 13:55:12 CDT 2021 <!-- hhmts end --><o:p></o:p></span></p>
 
 </div>