[GSAS-II] Scriptable Peak Fits behave differently

[Creuziger, Adam Abel (Fed)]

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
adam.creuziger at nist.gov<mailto:adam.creuziger at nist.gov>

Visiting Research Affiliate Faculty, Metallurgical and Materials Engineering. Colorado School of Mines




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