[GSAS-II] How to deal with parameters from Data-Tab in sequential refinements?

[Toby, Brian H.]

Hi Ivo,

  Yes, I recently realized the same problem a week or two ago. In a sequential fit, one can edit all the histogram parameters and the Phase+Histogram (HAP) parameters from the GUI. For Phase parameters, one could see values with "Update phase from selected", but there was no way to update the histogram-specific phase parameters. I added a new command "Edit phases parameters in selected.” One can select rows in the table first or if nothing is selected a dialog for histogram selection is displayed. Then one gets choice of all the named parameters.

Brian

[cid:306952CF-B1F6-4517-BFEB-EECBD3E7FF8F at hsd1.il.comcast.net.]

On Mar 8, 2021, at 9:39 AM, Ivo Alxneit via GSAS-II <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>> wrote:

Dear all

I am performing sequential refinements. I can include HAP parameters
such as e.g. 'size' in a refinement and later just un-tick the parameter
to exclude it from the next refinement BUT keeping the values of 'size'
from the previous refinement. I.e. 'size' is now fixed but each
histogram might use a different value. I can also manually change the
value of the parameter at some histograms if required (correct outliers).

How can I do the same with parameters contained in the 'Atoms'-Tab such
as e.g. the fractional coordinates of some atoms? I assume this is
connected to the 'Sequential Refinement Options' part in the 'Data'-Tab
but I am at a loss here. Also, how can I manually edit a specific value
for a given histogram like I did above with 'size'?

Thanks for any help

Ivo


My config (Linux)

alxneit at triolite:~$ gsas
GSAS-II binary directory:
/home/alxneit/share/miniconda3/envs/gsas/GSASII/bindist
8 values read from config file
/home/alxneit/share/miniconda3/envs/gsas/GSASII/config.py
16:32:16: Debug: Adding duplicate image handler for 'Windows bitmap file'
Python module versions loaded:
 Python:     3.7.9 from /home/alxneit/share/miniconda3/envs/gsas/bin/python
 wx:         4.0.4
 matplotlib: 3.3.2
 numpy:      1.19.2
 scipy:      1.5.2
 OpenGL:     3.1.1a1
 Image:      8.0.1 (PIL or Pillow)
 Platform:   linux 64bit x86_64
 Max threads:2
Latest GSAS-II revision (from .py files): 4826 (SVN version 4826)

--
Dr. Ivo Alxneit
Applied Catalysis and Spectroscopy 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/acs/

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