Changeset 5025 for trunk/GSASIIobj.py

Timestamp:

Sep 14, 2021 11:55:59 AM (4 years ago)

Author:

vondreele

Message:

Add shell plots to 3D reflection plots.
Fix escape character issues in CopyRietveld2Origin
Revise LeBail? operation - now works in sequential refinements. Remove "Fit LeBail?" from Calculate menu.
OnLeBail? does 10 cycles instead of 3 in the "zero cycle" step.
Initial FOSQ set to Scale*Phase fr. instead of 1.0 - improves initial LeBaill? fit.
Put newLeBail flag in Controls - as more global.
Allow LeBail? refinements in sequential refinements.
Remove a wx.Yield() - obsolete
Disable deletion of selected parameters in a LeBail? refinement & let the LS handle any singularities that may ensue
Derivatives no longer controlled by LeBail? flag.

File:

• trunk/GSASIIobj.py (modified) (4 diffs)

trunk/GSASIIobj.py ¶

@@ -313 +313 @@
                                 5. (list) Ellipsoidal refinement flags - list of bools, corresponding to the parameters of (4)
 \\           Use                 (bool) True if this histogram is to be used in refinement
-\\           newLeBail           (bool) Whether to perform a new LeBail extraction
 MCSA            \\               (dict) Monte-Carlo simulated annealing parameters 
 ==========  ===============     =====================================================================================================
@@ -1342 +1341 @@
     'UsrReject':{'minF/sig':0.,'MinExt':0.01,'MaxDF/F':100.,'MaxD':500.,'MinD':0.05},
     'Copy2Next':False,'Reverse Seq':False,'HatomFix':False,
-    'Author':'no name',
+    'Author':'no name','newLeBail':False,
     'FreePrm1':'Sample humidity (%)',
     'FreePrm2':'Sample voltage (V)',
@@ -1916 +1915 @@
         #Histogram vars (:h:<var>)
         'Absorption' : 'Absorption coef.',
+        'LayerDisp'  : 'Bragg-Brentano Layer displacement',
         'Displace([XY])' : ('Debye-Scherrer sample displacement \\1',0.1),
         'Lam' : ('Wavelength',1e-6),
@@ -2006 +2006 @@
         'Gonio. radius': 'Distance from sample to detector, mm',
         }.items():
-        # Needs documentation: HAP: LayerDisp, LeBail, newLeBail
+        # Needs documentation: HAP: LeBail, newLeBail
         # hist: Azimuth, Chi, Omega, Phi, Bank, nDebye, nPeaks