Changeset 1282 for trunk/GSASIImath.py

Timestamp:

Apr 18, 2014 10:22:29 AM (8 years ago)

Author:

toby

Message:

sequential refinement updates

File:

• trunk/GSASIImath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -92 +92 @@
     """
                 
+    ifConverged = False
+    deltaChi2 = -10.
     x0 = np.array(x0, ndmin=1)      #might be redundant?
     n = len(x0)
@@ -141 +143 @@
                 break
         lamMax = max(lamMax,lam)
+        deltaChi2 = (chisq0-chisq1)/chisq0
         if Print:
-            print ' Cycle: %d, Time: %.2fs, Chi**2: %.3g, Lambda: %.3g'%(icycle,time.time()-time0,chisq1,lam)
-        if (chisq0-chisq1)/chisq0 < ftol:
+            print ' Cycle: %d, Time: %.2fs, Chi**2: %.3g, Lambda: %.3g,  Delta: %.3g'%(
+                icycle,time.time()-time0,chisq1,lam,deltaChi2)
+        if deltaChi2 < ftol:
+            ifConverged = True
+            if Print: print "converged"
             break
         icycle += 1
@@ -155 +161 @@
     try:
         Bmat = nl.inv(Amatlam)*(One+Lam)/Anorm      #rescale Bmat to Marquardt array
-        return [x0,Bmat,{'num cyc':icycle,'fvec':M,'nfev':nfev,'lamMax':lamMax,'psing':[]}]
+        return [x0,Bmat,{'num cyc':icycle,'fvec':M,'nfev':nfev,'lamMax':lamMax,'psing':[], 'Converged': ifConverged, 'DelChi2':deltaChi2}]
     except nl.LinAlgError:
         print 'ouch #2 linear algebra error in LS'