Changeset 1112 for trunk/testDeriv.py


Ignore:
Timestamp:
Oct 17, 2013 1:04:29 PM (8 years ago)
Author:
toby
Message:

corrections example; expand docs

File:
1 edited

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  • trunk/testDeriv.py

    r1111 r1112  
    22#testDeriv.py
    33'''
    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
     7Use this to check derivatives used in structure least squares
     8refinement against numerical values computed in this script.
     9
     10To use set ``DEBUG=True`` in GSASIIstrMain.py (line 22, as of version
     111110); run the least squares - one cycle is sufficient.  Do the "Save
     12Results"; this will write the file testDeriv.dat in the local
     13directory.
     14
     15Then run this program to see plots of derivatives for all
     16parameters refined in the last least squares.  Shown will be numerical
     17derivatives generated over all observations (including penalty terms)
     18and the corresponding analytical ones produced in the least
     19squares. They should match.
    1120'''
    1221
     
    183192
    184193def main():
     194    'Starts main application to compute and plot derivatives'
    185195    application = testDerivmain(0)
    186196    application.MainLoop()
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