When trying to fit TOF neutron data using LeBail fits, the scriptable interface
won’t actually refine the sigma or gamma terms, but will try to fit alpha and
beta. This seems to be due to the column location definitions in
GSASIIscriptable.py.
Adding alp and bet in the function definition at line 4023
AND
Placing the following around line 4050 in the scriptable interface seems to fix
this:
for i in peaklist:
if 'C' in self.data['Instrument Parameters'][0]['Type'][0]:
for var,j in [(area,3),(pos,1),(sig,5),(gam,7)]:
if var is not None:
peaks['peaks'][i][j] = var
else:
for var,j in
[(area,3),(pos,1),(alp,5),(bet,7),(sig,9),(gam,11)]:
if var is not None:
peaks['peaks'][i][j] = var
____________________________
Dr. Adam Creuziger
National Institute of Standards and Technology (NIST)
Gaithersburg, MD USA 20899.8553
Office 301-975-6015
[email protected]<mailto:[email protected]>
Visiting Research Affiliate Faculty, Metallurgical and Materials Engineering.
Colorado School of Mines
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