Changeset 1327 for trunk/GSASIIsasd.py

Timestamp:

May 6, 2014 9:23:56 AM (9 years ago)

Author:

vondreele

Message:

Better error trapping for SASD fitting LS.

File:

• trunk/GSASIIsasd.py (modified) (2 diffs)

trunk/GSASIIsasd.py

@@ -1240 +1240 @@
     Rvals['GOF'] = chisq/(Ifin-Ibeg-len(varyList))       #reduced chi^2
     Ic[Ibeg:Ifin] = getSASD(Q[Ibeg:Ifin],levelTypes,parmDict)
+    Msg = 'Failed to converge'
     try:
+        Nans = np.isnan(result[0])
+        if np.any(Nans):
+            name = varyList[Nans.nonzero(True)[0]]
+            Msg = 'Nan result for '+name+'!'
+            raise ValueError
+        Negs = np.less_equal(result[0],0.)
+        if np.any(Negs):
+            name = varyList[Negs.nonzero(True)[0]]
+            Msg = 'negative coefficient for '+name+'!'
+            raise ValueError
         if len(covM):
             sig = np.sqrt(np.diag(covM)*Rvals['GOF'])
@@ -1249 +1260 @@
         SetModelParms()
         covMatrix = covM*Rvals['GOF']
-        return True,result,varyList,sig,Rvals,covMatrix
+        return True,result,varyList,sig,Rvals,covMatrix,''
     except (ValueError,TypeError):      #when bad LS refinement; covM missing or with nans
-        return False,0,0,0,0,0
+        return False,0,0,0,0,0,Msg
     
 def ModelFxn(Profile,ProfDict,Limits,Sample,sasdData):