[GSAS-II] fwhm and amplitude of peaks

[Toby, Brian H.]

Howie,

Let me be careful here in distinguishing between peaks and reflections, where peaks can contain one or more reflection (possibly from multiple phases) and only have a position, intensity and gaussian & cauchy widths and are most important for unindexed patterns, while reflections are tabulated by hkl, with lots of information including Gaussian & Cauchy widths, see https://gsas-ii.readthedocs.io/en/latest/GSASIIobj.html#powderrefl-table. Look at the old manual for GSAS to see how sigma and gamma are defined. I don’t think that has made it to the GSAS-II docs.

There are commands and API commands to export peak lists, but I think you want a reflection list, which can be exported with Export/"Powder Data…" From the API, you might be able to use G2PwdrData.Export() (see https://gsas-ii.readthedocs.io/en/latest/GSASIIscriptable.html#GSASIIscriptable.G2PwdrData.Export) to get what you want (you might have to write your own exporter, using the supplied ones as a template.) The reflection list(s) (by phase) are contained in  GSASIIscriptable.G2PwdrData.data[‘Reflection Lists’]<https://gsas-ii.readthedocs.io/en/latest/GSASIIscriptable.html#GSASIIscriptable.G2PwdrData.Export>.

Brian

On Jul 15, 2020, at 7:56 PM, Joress, Howie (Fed) via GSAS-II <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>> wrote:

I will add is there a way to do this using the python API?
________________________________
From: GSAS-II <gsas-ii-bounces at aps.anl.gov<mailto:gsas-ii-bounces at aps.anl.gov>> on behalf of Joress, Howie (Fed) via GSAS-II <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>>
Sent: Wednesday, July 15, 2020 8:54 PM
To: gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov> <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>>
Subject: [GSAS-II] fwhm and amplitude of peaks

Hi,
Is there a straightforward way to export the amplitude and fwhm of each peak in a pattern.  In my case this is a simulated pattern.
Thanks,
Howie
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