Changeset 1111

Timestamp:

Oct 16, 2013 3:44:32 PM (10 years ago)

Author:

vondreele

Message:

small change to FF calc in GSASIIstrMath.py
add a bit of doc test to testDeriv.py

Location:

trunk

Files:

• GSASIIstrMath.py (modified) (2 diffs)
• testDeriv.py (modified) (2 diffs)

trunk/GSASIIstrMath.py

@@ -572 +572 @@
             else:       #'X'
                 refDict['FF'][iref] = G2el.getFFvalues(FFtables,SQ)
-        for i,El in enumerate(Tdata):
-            FF[i] = refDict['FF'][iref][El]           
+        FF = [refDict['FF'][iref][El] for El in Tdata]          
         Uniq = np.inner(H,SGMT)
         Phi = np.inner(H,SGT)
@@ -628 +627 @@
         dBabdA = np.exp(-parmDict[phfx+'BabU']*SQfactor)
         Bab = parmDict[phfx+'BabA']*dBabdA
-        for i,El in enumerate(Tdata):            
-            FF[i] = refDict['FF'][iref][El]           
+        FF = [refDict['FF'][iref][El] for El in Tdata]          
         Uniq = np.inner(H,SGMT)
         Phi = np.inner(H,SGT)

trunk/testDeriv.py

@@ -1 @@
-#testGSASIIstruct.py
+# -*- coding: utf-8 -*-
+#testDeriv.py
+'''
+Use this to check derivatives used in structure least squares refinement. To use set DEBUG=True
+in GSASIIstrMain.py (line 22 as of version 1110), run the least squares - one cycle is sufficient.
+Do the "Save Results"; this will write the file testDeriv.dat in the local directory7.
+Run this program to see plots of derivatives for all parameters refined in the last least squares.
+Shown will be numerical derivatives generated over all observations (including penalty terms) and the 
+corresponding analytical ones produced in the least squares. They should match.
+-----------------------------------------
+'''
 
 import os
@@ -126 +136 @@
         Size[1] = max(Size[1],290) + 35
         self.testDerivPanel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)
-        print Size
         self.testDerivPanel.SetSize(Size)