# Changeset 1111

Ignore:
Timestamp:
Oct 16, 2013 3:44:32 PM (9 years ago)
Message:

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

Location:
trunk
Files:
2 edited

Unmodified
Removed
• ## trunk/GSASIIstrMath.py

 r1110 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) 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

 r1077 #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 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)
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