[GSAS-II] "Fix" to simulated pattern

[Von Dreele, Robert B.]

A good idea – implemented for GUI case of making simulated data; max cycles = 0

Bob



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From: Ivo Alxneit via GSAS-II<mailto:gsas-ii at aps.anl.gov>
Sent: Monday, June 24, 2019 9:04 AM
To: gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>
Subject: [GSAS-II] "Fix" to simulated pattern



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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