Changeset 2853

Timestamp:

Jun 2, 2017 8:44:14 PM (8 years ago)

Author:

vondreele

Message:

remove a 'exposed' test print statement
add a print of SVD zeros found for each change in lambda in LS
change orientation for rigid body display to inv(quaternion)

Location:

trunk

Files:

• GSASIIctrls.py (modified) (1 diff)
• GSASIImath.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (1 diff)

trunk/GSASIIctrls.py ¶

@@ -232 +232 @@
             if self.IsExpanded(item): self.ExposedItems.append(name)
             item, cookie = self.GetNextChild(self.root, cookie)
-        print 'exposed:',self.ExposedItems
+#        print 'exposed:',self.ExposedItems
 
     def RestoreExposedItems(self):

trunk/GSASIImath.py ¶

@@ -170 +170 @@
         chisq0 = np.sum(M**2)
         Yvec,Amat = Hess(x0,*args)
+#        print 'unscaled SVD zeros',pinv(Amat)[1]
         Adiag = np.sqrt(np.diag(Amat))
         psing = np.where(np.abs(Adiag) < 1.e-14,True,False)
@@ -183 +184 @@
             Amatlam = Amat*(One+Lam)
             try:
-                Ainv = pinv(Amatlam,xtol)[0]    #do Moore-Penrose inversion (via SVD)
+                Ainv,Nzeros = pinv(Amatlam,xtol)    #do Moore-Penrose inversion (via SVD)
+#                Ainv = nl.inv(Amatlam); Nzeros = 0
             except nl.LinAlgError:
                 print 'ouch #1 bad SVD inversion; change parameterization'
@@ -196 +198 @@
                 lam *= 10.
                 if Print:
-                    print 'new chi^2 %.5g; matrix modification needed; lambda now %.1e'%(chisq1,lam)
+                    print 'new chi^2 %.5g, %d SVD zeros ; matrix modification needed; lambda now %.1e'%(chisq1,Nzeros,lam)
             else:
                 x0 += Xvec
@@ -224 +226 @@
         Bmat,Nzero = pinv(Amatlam,xtol)    #Moore-Penrose inversion (via SVD) & count of zeros
         print 'Found %d SVD zeros'%(Nzero)
+#        Bmat = nl.inv(Amatlam); Nzeros = 0
         Bmat = Bmat/Anorm
         return [x0,Bmat,{'num cyc':icycle,'fvec':M,'nfev':nfev,'lamMax':lamMax,'psing':[], 'Converged': ifConverged, 'DelChi2':deltaChi2}]

trunk/GSASIIphsGUI.py ¶

@@ -6143 +6143 @@
             rbObj = data['RBModels']['Residue'][rbId]
             data['Drawing']['viewPoint'][0] = rbObj['Orig'][0]
-            data['Drawing']['Quaternion'] = rbObj['Orient'][0]
+            Quad = rbObj['Orient'][0]
+            data['Drawing']['Quaternion'] = G2mth.invQ(Quad)
             G2frame.bottomSizer =  ResrbSizer(rbObj)
             mainSizer.Add(G2frame.bottomSizer)