Changeset 5484

Timestamp:

Jan 30, 2023 3:05:43 PM (10 months ago)

Author:

toby

Message:

LeBail? prep for sequential fit: only process histograms in sequential fit

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (2 diffs)

trunk/GSASIIdataGUI.py

@@ -5568 +5568 @@
             refPlotUpdate = None
 
+        seqList = self.testSeqRefineMode()
         try:
-            OK,Rvals = G2stMn.DoLeBail(self.GSASprojectfile,dlg,cycles=1,refPlotUpdate=refPlotUpdate)
+            OK,Rvals = G2stMn.DoLeBail(self.GSASprojectfile,dlg,cycles=1,refPlotUpdate=refPlotUpdate,seqList=seqList)
         finally:
             dlg.Update(101.) # forces the Auto_Hide; needed after move w/Win & wx3.0
             dlg.Destroy()
-        if OK:
+        if OK and seqList:
+            print('continuing with sequential fit')
+        elif OK:
             text = ''
             rtext = 'LeBail-only fit done. '

trunk/GSASIIstrMain.py

@@ -525 +525 @@
     return False
         
-def DoLeBail(GPXfile,dlg=None,cycles=10,refPlotUpdate=None):
+def DoLeBail(GPXfile,dlg=None,cycles=10,refPlotUpdate=None,seqList=None):
     '''Fit LeBail intensities without changes to any other refined parameters.
     This is a stripped-down version of :func:`Refine` that does not perform 
     any refinement cycles
+
+    :param str GPXfile: G2 .gpx file name
+    :param wx.ProgressDialog dlg: optional progress window to update. 
+      Default is None, which means no calls are made to this. 
+    :param int cycles: Number of LeBail cycles to perform
+    :param function refPlotUpdate: Optional routine used to plot results. 
+      Default is None, which means no calls are made to this. 
+    :param list seqList: List of histograms to be processed. Default 
+      is None which means that all used histograms in .gpx file are processed.
     '''
     import GSASIImpsubs as G2mp
@@ -542 +551 @@
     constrDict,fixedList = G2stIO.ReadConstraints(GPXfile)
     restraintDict = {}
-    Histograms,Phases = G2stIO.GetUsedHistogramsAndPhases(GPXfile)
+    Histograms_All,Phases = G2stIO.GetUsedHistogramsAndPhases(GPXfile)
+    if seqList:
+        Histograms = {i:Histograms_All[i] for i in seqList}
+    else:
+        Histograms = Histograms_All
     if not Phases:
         G2fil.G2Print (' *** ERROR - you have no phases to refine! ***')