Changeset 1112 for trunk/testDeriv.py
- Timestamp:
- Oct 17, 2013 1:04:29 PM (9 years ago)
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trunk/testDeriv.py
r1111 r1112 2 2 #testDeriv.py 3 3 ''' 4 Use this to check derivatives used in structure least squares refinement. To use set DEBUG=True 5 in GSASIIstrMain.py (line 22 as of version 1110), run the least squares - one cycle is sufficient. 6 Do the "Save Results"; this will write the file testDeriv.dat in the local directory7. 7 Run this program to see plots of derivatives for all parameters refined in the last least squares. 8 Shown will be numerical derivatives generated over all observations (including penalty terms) and the 9 corresponding analytical ones produced in the least squares. They should match. 10 ----------------------------------------- 4 *testDeriv: Check derivative computation* 5 ========================================= 6 7 Use this to check derivatives used in structure least squares 8 refinement against numerical values computed in this script. 9 10 To use set ``DEBUG=True`` in GSASIIstrMain.py (line 22, as of version 11 1110); run the least squares - one cycle is sufficient. Do the "Save 12 Results"; this will write the file testDeriv.dat in the local 13 directory. 14 15 Then run this program to see plots of derivatives for all 16 parameters refined in the last least squares. Shown will be numerical 17 derivatives generated over all observations (including penalty terms) 18 and the corresponding analytical ones produced in the least 19 squares. They should match. 11 20 ''' 12 21 … … 183 192 184 193 def main(): 194 'Starts main application to compute and plot derivatives' 185 195 application = testDerivmain(0) 186 196 application.MainLoop()
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