‘Separately refine multiple phases in one script’
Sarah Thoma
Dear all,
I want to perform PDF refinements of different phases on the same data but want to store all results in one array, so throughout the script I need to switch the phase.
However, I feel like when I add a second phase using cpdf.addStructure('x0', x0) where x0 is my structure for instance, then the constraints on my initial phase (e.g. x1) remain. I assumed this is the case because when I check the list of constraints in the thefit.show() command I see the refined parameters (e.g. U11_0) on both cpdf.x1.phase… atoms and cpdf.x0.phase… atoms. Correct if I am wrong making this assumption.
So I have the impression that when I perform a refinement the U11_0 for both phases would be refined as the same value for both phases simultaneously instead of giving me two distinct U11_0 values.
The same situation remains even after I individually deleted all variables (e.g. U11_0) using thefit.delVar(thefit.U11_0) for instance. And same thing when I used cpdf.x1.phase.clearConstraints().
How can I make sure I start a completely new set of refinements where the x1 structure plays no role and all my output parameters are solemnly contstraints on x0?
Thank you for your help.
Best regards,
Sarah
