Problem
The pyobjcryst helper function quick_fit_profile has a parameter displ_transl to activate refinement of sample displacement / transparency, respectively (in Bragg-Brentano geometry, I guess).
Problem: if displ_transl=True, 2ThetaDispl and 2ThetaTransp are both set "fixed". So they are not refined. For all other types of parameters, if their according argument of quick_fit_profile is True, their "fixed" state is set to False such that they're refined.
See current source code:
if displ_transl:
lsq.SetParIsFixed("2ThetaDispl", True)
lsq.SetParIsFixed("2ThetaTransp", True)
Proposed solution
Change code to
if displ_transl:
lsq.SetParIsFixed("2ThetaDispl", False)
lsq.SetParIsFixed("2ThetaTransp", False)
Remark
Is it even practically viable to fit both at once?
Problem
The pyobjcryst helper function
quick_fit_profilehas a parameterdispl_translto activate refinement of sample displacement / transparency, respectively (in Bragg-Brentano geometry, I guess).Problem: if
displ_transl=True,2ThetaDispland2ThetaTranspare both set "fixed". So they are not refined. For all other types of parameters, if their according argument ofquick_fit_profileisTrue, their "fixed" state is set toFalsesuch that they're refined.See current source code:
Proposed solution
Change code to
Remark
Is it even practically viable to fit both at once?