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
[email protected]
https://mailman.aps.anl.gov/mailman/listinfo/gsas-ii
