[GSAS-II] [Ext] Bruker brml files

[Brown, Matthew]

Carlo

I’d be happy to see your code, is it open-source? It would probably be more useful to Bob though, to save him some time.

Dr. Matthew L. Brown  (he/him, they/them)
Lab Technician V (Chemistry, Crystallography)
Office: 250-807-8365 | WD Lab (PXRD): x376665

UBC School of Engineering
1540 Innovation Dr.
Kelowna, BC
V1V 1V7

From: Carlo Segre <segre at iit.edu>
Sent: Monday, October 17, 2022 1:19 PM
To: Brown, Matthew <matthew.brown at ubc.ca>
Cc: gsas-ii at aps.anl.gov
Subject: Re: [Ext] [GSAS-II] Bruker brml files

[CAUTION: Non-UBC Email]

Hi Matthew:

I have written a python program that extracts a gsas file from the Bruker brml files.  I am happy to share it.  The brml file is simply a zip file with an XML folder with all the information about the experiment.

Carlo

On Mon, Oct 17, 2022 at 1:18 PM Brown, Matthew via GSAS-II <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>> wrote:
Salutations

I hope I’m sending this to the right place. I was at the Canadian Powder Diffraction Workshop last week, and noticed that GSAS-II doesn’t seem to support *.brml files, what my Bruker PXRD saves as by default. That format is just a zip file full of xml wearing a fancy hat, so it is quite easy to parse; the python unzip library opens it perfectly. I’m actually doing so for a project I’m working on.(1)

If GSAS-II wanted to support *.brml files, I’d be glad to help: if someone gave me a list of what GSAS-II needs to extract from the file, I could work out where in the XML that is stored for you. I might even be able to write up the extractor if you told me what output formats you, but I’m not the world’s greatest programmer(2) so I’m not sure you’d want me directly contributing code.


  1.  Since many of you know I’m very new to PXRD, don’t worry, I’m not trying to do any actual calculations. I just got tired of looking up the settings I’d run every experiment at in EVA each time, and worried that I would make a typo and the user would report the wrong parameters in their paper, so I wrote up a little python tool that extracts those numbers into a format I can just copy and paste and send to the user.
  2.  My script doesn’t even use an XML parser, I just brute force loop over RawData0.xml using stuff like “elif line.startswith('<TimePerStep>'):”

Let me know if me documenting any of this would be useful, and I hope I can help,

Dr. Matthew L. Brown  (he/him, they/them)
Lab Technician V (Chemistry, Crystallography)
Office: 250-807-8365 | WD Lab (PXRD): x376665

UBC School of Engineering
1540 Innovation Dr.
Kelowna, BC
V1V 1V7

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--
Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics
Professor of Materials Science & Engineering
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu<mailto:segre at iit.edu>   http://phys.iit.edu/~segre   segre at debian.org<mailto:segre at debian.org>

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