Changeset 3241

Timestamp:

Jan 23, 2018 2:13:00 PM (5 years ago)

Author:

vondreele

Message:

Add Nobs to print from Hessian LS
fix bug in setting global TLS refinement flags for RB parameters

Location:

trunk

Files:

• GSASIImath.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -163 +163 @@
         time0 = time.time()
         M = func(x0,*args)
+        Nobs = len(M)
         nfev += 1
         chisq0 = np.sum(M**2)
@@ -174 +175 @@
         Amat /= Anorm
         if Print:
-            print ('initial chi^2 %.5g'%(chisq0))
+            print ('initial chi^2 %.5g on %d obs.'%(chisq0,Nobs))
         chitol = ftol
         while True:
@@ -190 +191 @@
             nfev += 1
             chisq1 = np.sum(M2**2)
-            if chisq1 > chisq0*(1.+chitol):
+            if chisq1 > chisq0*(1.+chitol):     #TODO put Alan Coehlo's criteria for lambda here
                 lam *= 10.
                 if Print:
-                    print ('new chi^2 %.5g, %d SVD zeros ; matrix modification needed; lambda now %.1e'%(chisq1,Nzeros,lam))
+                    print ('new chi^2 %.5g on %d obs., %d SVD zeros ; matrix modification needed; lambda now %.1e'  \
+                           %(chisq1,Nobs,Nzeros,lam))
             else:
                 x0 += Xvec
@@ -205 +207 @@
         deltaChi2 = (chisq0-chisq1)/chisq0
         if Print:
-            print (' Cycle: %d, Time: %.2fs, Chi**2: %.5g, Lambda: %.3g,  Delta: %.3g'%(
-                icycle,time.time()-time0,chisq1,lamMax,deltaChi2))
+            print (' Cycle: %d, Time: %.2fs, Chi**2: %.5g for %d obs., Lambda: %.3g,  Delta: %.3g'%(
+                icycle,time.time()-time0,chisq1,Nobs,lamMax,deltaChi2))
         if deltaChi2 < ftol:
             ifConverged = True

trunk/GSASIIphsGUI.py

@@ -7479 +7479 @@
                         else:
                            rbObj['ThermalMotion'][2][0] = False
-                    elif 'T' in rbObj['ThermalMotion'][0]:
+                    if 'T' in rbObj['ThermalMotion'][0]:
                         if 'Tii' in parms:
                             rbObj['ThermalMotion'][2][0:2] = [True,True,True]
@@ -7488 +7488 @@
                         else:
                             rbObj['ThermalMotion'][2][3:6] = [False,False,False]
-                    elif 'L' in rbObj['ThermalMotion'][0]:
+                    if 'L' in rbObj['ThermalMotion'][0]:
                         if 'Lii' in parms:
                             rbObj['ThermalMotion'][2][6:9] = [True,True,True]
@@ -7497 +7497 @@
                         else:
                             rbObj['ThermalMotion'][2][9:12] = [False,False,False]
-                    elif 'S' in rbObj['ThermalMotion'][0]:
+                    if 'S' in rbObj['ThermalMotion'][0]:
                         if 'Sij' in parms:
                             rbObj['ThermalMotion'][2][12:20] = [True,True,True,True,True,True,True,True]