Changeset 1539 for trunk/GSASIIstrMain.py

Timestamp:

Oct 26, 2014 10:30:34 AM (9 years ago)

Author:

vondreele

Message:

fix GOF & more supercell stuff

File:

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

trunk/GSASIIstrMain.py

@@ -83 +83 @@
         Rvals['Nobs'] = Histograms['Nobs']
         Rvals['Rwp'] = np.sqrt(Rvals['chisq']/Histograms['sumwYo'])*100.      #to %
-        Rvals['GOF'] = Rvals['chisq']/(Histograms['Nobs']-len(varyList))
+        Rvals['GOF'] = np.sqrt(Rvals['chisq']/(Histograms['Nobs']-len(varyList)))
         print >>printFile,' Number of function calls:',result[2]['nfev'],' Number of observations: ',Histograms['Nobs'],' Number of parameters: ',len(varyList)
         print >>printFile,' Refinement time = %8.3fs, %8.3fs/cycle, for %d cycles'%(runtime,runtime/ncyc,ncyc)
-        print >>printFile,' wR = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF'])
+        print >>printFile,' wR = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']**2)
         IfOK = True
         try:
-            covMatrix = result[1]*Rvals['GOF']
+            covMatrix = result[1]*Rvals['GOF']**2
             sig = np.sqrt(np.diag(covMatrix))
             if np.any(np.isnan(sig)):
@@ -364 +364 @@
 
         print '  wR = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f, last delta chi = %.4f'%(
-            Rvals['Rwp'],Rvals['chisq'],Rvals['GOF'],Rvals['DelChi2'])
+            Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']**2,Rvals['DelChi2'])
         # add the uncertainties into the esd dictionary (sigDict)
         sigDict = dict(zip(varyList,sig))