[GSAS-II] [Ext] Bruker brml files

Thu Oct 20 11:04:02 CDT 2022

Bob

Thank you very much, that was very fast. I have checked my instrument, and I don't see that option in the control panel, but that isn't something I've had a desire to do yet so I've not looked into it heavily.

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: Von Dreele, Robert B. <vondreele at anl.gov>
Sent: Wednesday, October 19, 2022 8:17 AM
To: Carlo Segre <segre at iit.edu>; Brown, Matthew <matthew.brown at ubc.ca>; Toby, Brian H. <toby at anl.gov>
Cc: gsas-ii at aps.anl.gov
Subject: RE: [GSAS-II] [Ext] Bruker brml files

[CAUTION: Non-UBC Email]

Hi All,
There is now an importer for Bruker .brml files. It is simple in that it assumes only one RawData subfile in the .brml file. It does rescale all points by the true count time/step vs the apparent ount time. This is a slight effect unless a variable count time data collection scheme is available from Bruker (I've no clue about that). NB: it will conda install xmltodict if it is absent from your python (it's not usually installed in GSAS-II python). It will read multiple .brml files if they are selected. PWDR entries are named according to the brml file name. It does not retrieve wavelength or environmental data at the present time.
Best,
Bob

Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows

From: Carlo Segre via GSAS-II<mailto:gsas-ii at aps.anl.gov>
Sent: Monday, October 17, 2022 3:26 PM
To: Brown, Matthew<mailto:matthew.brown at ubc.ca>
Cc: gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>
Subject: Re: [GSAS-II] [Ext] Bruker brml files

Yes, it is open source, I have attached it in case Brian or Bob are interested in it.  At the moment it is written as a filter so I can convert a bunch of data at once.

Carlo

On Mon, Oct 17, 2022 at 3:22 PM Brown, Matthew <matthew.brown at ubc.ca<mailto:matthew.brown at ubc.ca>> wrote:
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<mailto:segre at iit.edu>>
Sent: Monday, October 17, 2022 1:19 PM
To: Brown, Matthew <matthew.brown at ubc.ca<mailto:matthew.brown at ubc.ca>>
Cc: gsas-ii at aps.anl.gov<mailto: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

_______________________________________________
GSAS-II mailing list
GSAS-II at aps.anl.gov<mailto:GSAS-II at aps.anl.gov>
https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii

--
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>

--
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>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20221020/88a5613b/attachment-0001.html>