Dear all I just noticed in scriptable that when you simulate a powder pattern some sort of refinement takes place even though this should not be needed. You can actually also "see" this in the GUI. This comes from the defaults: "Analytical Hessian" with a maximum of three cycles. As I was simulating thousands of patterns I spent quite a bit of time doing unnecessary work.
So, my suggestion is to add
self.set_Controls('cycles', 0)
to add_simulated_powder_histogram() in GSASIIscriptable.py (and probably
to the appropriate place in the GUI too) to prevent any iteration for
simulated pattern.
gruss ivo
--
Dr. Ivo Alxneit
Catalysis for Energy Group
Bioenergy and Catalysis Laboratory phone: +41 56 310 4092
Paul Scherrer Institute fax: +41 56 310 2688
CH-5232 Villigen gnupg key: 0x515E30C7
Switzerland
https://www.psi.ch/ceg/
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