Changeset 3377

Timestamp:

May 9, 2018 3:50:11 PM (5 years ago)

Author:

vondreele

Message:

revise sequential refinement to retain previous runs & update those refined with new values.
provide a "Clear seq. results" button

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (4 diffs)

trunk/GSASIIdataGUI.py

@@ -5526 +5526 @@
             
         def OnCopySel(event):
-            data['Copy2Next'] = copySel.GetValue() 
+            data['Copy2Next'] = copySel.GetValue()
+            
+        def OnClrSeq(event):
+            sId = GetGPXtreeItemId(G2frame,G2frame.root,'Sequential results')
+            if sId:
+                dlg = wx.MessageDialog(G2frame,'Are you sure?','Delete sequential results table',wx.OK|wx.CANCEL)
+                try:
+                    if dlg.ShowModal() == wx.ID_OK:
+                        G2frame.GPXtree.Delete(sId)
+                finally:
+                    dlg.Destroy()
                     
         seqSizer = wx.BoxSizer(wx.VERTICAL)
@@ -5552 +5562 @@
             copySel.SetValue(data['Copy2Next'])
             selSizer.Add(copySel,0,WACV)
+            clrSeq = wx.Button(G2frame.dataWindow,label='Clear previous seq.results')
+            clrSeq.Bind(wx.EVT_BUTTON,OnClrSeq)
+            selSizer.Add(clrSeq,0,WACV)
             seqSizer.Add(selSizer,0)
         return seqSizer
@@ -6856 +6869 @@
         vals.append([data[name]['variables'][s] if s is not None else None for s in sellist])
         esds.append([data[name]['sig'][s] if s is not None else None for s in sellist])
-        #GSASIIpath.IPyBreak()
     G2frame.colList += zip(*vals)
     G2frame.colSigs += zip(*esds)

trunk/GSASIIstrIO.py

@@ -1562 +1562 @@
     varyList = covData['varyList']
     covMatrix = covData['covMatrix']
-    vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
-    if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
-        vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
-        vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
-        vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
-    elif SGData['SGLaue'] in ['m3','m3m']:
-        vcov[0:3,0:3] = vcov[0,0]
-    elif SGData['SGLaue'] in ['4/m', '4/mmm']:
-        vcov[0:2,0:2] = vcov[0,0]
-        vcov[1,2] = vcov[2,1] = vcov[0,2]
-    elif SGData['SGLaue'] in ['3R','3mR']:
-        vcov[0:3,0:3] = vcov[0,0]
-#        vcov[4,4] = vcov[5,5] = vcov[3,3]
-        vcov[3:6,3:6] = vcov[3,3]
-        vcov[0:3,3:6] = vcov[0,3]
-        vcov[3:6,0:3] = vcov[3,0]
+    if len(covMatrix):
+        vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
+        if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
+            vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
+            vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
+            vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
+        elif SGData['SGLaue'] in ['m3','m3m']:
+            vcov[0:3,0:3] = vcov[0,0]
+        elif SGData['SGLaue'] in ['4/m', '4/mmm']:
+            vcov[0:2,0:2] = vcov[0,0]
+            vcov[1,2] = vcov[2,1] = vcov[0,2]
+        elif SGData['SGLaue'] in ['3R','3mR']:
+            vcov[0:3,0:3] = vcov[0,0]
+    #        vcov[4,4] = vcov[5,5] = vcov[3,3]
+            vcov[3:6,3:6] = vcov[3,3]
+            vcov[0:3,3:6] = vcov[0,3]
+            vcov[3:6,0:3] = vcov[3,0]
+    else:
+        vcov = np.eye(6)
     delt = 1.e-9
     drVdA = np.zeros(6)

trunk/GSASIIstrMain.py

@@ -112 +112 @@
         printFile.write(' Refinement time = %8.3fs, %8.3fs/cycle, for %d cycles\n'%(runtime,runtime/ncyc,ncyc))
         printFile.write(' wR = %7.2f%%, chi**2 = %12.6g, GOF = %6.2f\n'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']))
+        sig = len(varyList)*[None,]
+        if 'None' in str(type(result[1])):
+            IfOK = False
+            covMatrix = []
+            break
         IfOK = True
         try:
@@ -125 +130 @@
             if not len(varyList):
                 covMatrix = []
-                sig = []
                 break
             print ('**** Refinement failed - singular matrix ****')
@@ -450 +454 @@
                 Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']**2,Rvals['DelChi2']))
             # add the uncertainties into the esd dictionary (sigDict)
+            if not IfOK:
+                print('***** Sequential refinement failed at histogram '+histogram)
+                break
             sigDict = dict(zip(varyList,sig))
             # the uncertainties for dependent constrained parms into the esd dict
@@ -489 +496 @@
 #            print (' ***** Refinement aborted *****')
 #            return False,Msg.msg
-    if Controls.get('Reverse Seq'):
-        histNames.reverse()
-    SeqResult['histNames'] = histNames
+    SeqResult['histNames'] = [item for item in G2stIO.GetHistogramNames(GPXfile,['PWDR',]) if item in SeqResult.keys()]
     G2stIO.SetSeqResult(GPXfile,Histograms,SeqResult)
     printFile.close()