Changeset 3413

Timestamp:

May 29, 2018 3:10:32 PM (6 years ago)

Author:

vondreele

Message:

modify RefineCore? & Refine/SeqRefine? to use ifSeq parameter instead of ifPrint; give message on singular matrix.
quit ifSeq or press on with fewer variables if not.

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (7 diffs)

trunk/GSASIIconstrGUI.py

@@ -743 +743 @@
             FrstVarb = varList[sel]
             VarObj = G2obj.G2VarObj(FrstVarb)
-            moreVarb = G2obj.SortVariables(
-                FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
+            moreVarb = G2obj.SortVariables(FindEquivVarb(FrstVarb,[i for i in varList if i not in omitVars]))
             newcons = SelectVarbs(page,VarObj,moreVarb,title2+FrstVarb,constType)
             if len(newcons) > 0:

trunk/GSASIIstrMain.py

@@ -48 +48 @@
 
 def RefineCore(Controls,Histograms,Phases,restraintDict,rigidbodyDict,parmDict,varyList,
-    calcControls,pawleyLookup,ifPrint,printFile,dlg):
+    calcControls,pawleyLookup,ifSeq,printFile,dlg):
     '''Core optimization routines, shared between SeqRefine and Refine
 
@@ -56 +56 @@
 #    for item in parmDict: print item,parmDict[item] ######### show dict just before refinement
     G2mv.Map2Dict(parmDict,varyList)
+    ifPrint = True
+    if ifSeq:
+        ifPrint = False
     Rvals = {}
     while True:
@@ -113 +116 @@
         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])):
+        if 'None' in str(type(result[1])) and ifSeq:    #this bails out of a sequential refinement on singular matrix
             IfOK = False
             covMatrix = []
+            print ('**** Refinement failed - singular matrix ****')
+            if 'Hessian' in Controls['deriv type']:
+                num = len(varyList)-1
+                for i,val in enumerate(np.flipud(result[2]['psing'])):
+                    if val:
+                        print ('Bad parameter: '+varyList[num-i])
+            else:
+                Ipvt = result[2]['ipvt']
+                for i,ipvt in enumerate(Ipvt):
+                    if not np.sum(result[2]['fjac'],axis=1)[i]:
+                        print ('Bad parameter: '+varyList[ipvt-1])
             break
         IfOK = True
@@ -216 +230 @@
 #    print G2mv.VarRemapShow(varyList)
 
-    ifPrint = True
+    ifSeq = False
     printFile.write('\n Refinement results:\n')
     printFile.write(135*'-'+'\n')
@@ -223 +237 @@
         covData = {}
         IfOK,Rvals,result,covMatrix,sig = RefineCore(Controls,Histograms,Phases,restraintDict,
-            rigidbodyDict,parmDict,varyList,calcControls,pawleyLookup,ifPrint,printFile,dlg)
+            rigidbodyDict,parmDict,varyList,calcControls,pawleyLookup,ifSeq,printFile,dlg)
         if IfOK:
             sigDict = dict(zip(varyList,sig))
@@ -441 +455 @@
             firstVaryList = newVaryList
 
-        ifPrint = False
+        ifSeq = True
         printFile.write('\n Refinement results for histogram: %s\n'%histogram)
         printFile.write(135*'-'+'\n')
@@ -447 +461 @@
 #        try:
             IfOK,Rvals,result,covMatrix,sig = RefineCore(Controls,Histo,Phases,restraintDict,
-                rigidbodyDict,parmDict,varyList,calcControls,pawleyLookup,ifPrint,printFile,dlg)
+                rigidbodyDict,parmDict,varyList,calcControls,pawleyLookup,ifSeq,printFile,dlg)
             if PlotFunction:
                 PlotFunction(G2frame,Histo[histogram]['Data'],histogram)