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Hi Brian This project has source code on GitHub for bruker raw 4 (c++) and claims to be pip installable: https: //urldefense. us/v3/__https: //pypi. org/project/xylib-py/__;!!G_uCfscf7eWS!f2ebZ_T_h2S2IrZ4SJIauUOIxc4K5QZpcmV_zGGOwK9UUPwBtQ8sDV5-tzWsIDtDPMaEyPUlVAfDMQ-Tpg$</div>
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<meta charset="utf-8"></head><body><pre style="font-family: sans-serif; font-size: 100%; white-space: pre-wrap; word-wrap: break-word">Hi Brian
This project has source code on GitHub for bruker raw 4 (c++) and claims to be pip installable:
<a href="https://urldefense.us/v3/__https://pypi.org/project/xylib-py/__;!!G_uCfscf7eWS!f2ebZ_T_h2S2IrZ4SJIauUOIxc4K5QZpcmV_zGGOwK9UUPwBtQ8sDV5-tzWsIDtDPMaEyPUlVAfDMQ-Tpg$">https://urldefense.us/v3/__https://pypi.org/project/xylib-py/__;!!G_uCfscf7eWS!f2ebZ_T_h2S2IrZ4SJIauUOIxc4K5QZpcmV_zGGOwK9UUPwBtQ8sDV5-tzWsIDtDPMaEyPUlVAfDMQ-Tpg$</a>
<a href="https://urldefense.us/v3/__https://github.com/wojdyr/xylib/__;!!G_uCfscf7eWS!f2ebZ_T_h2S2IrZ4SJIauUOIxc4K5QZpcmV_zGGOwK9UUPwBtQ8sDV5-tzWsIDtDPMaEyPUlVAfe1A2Y5A$">https://urldefense.us/v3/__https://github.com/wojdyr/xylib/__;!!G_uCfscf7eWS!f2ebZ_T_h2S2IrZ4SJIauUOIxc4K5QZpcmV_zGGOwK9UUPwBtQ8sDV5-tzWsIDtDPMaEyPUlVAfe1A2Y5A$</a>
Best,
Jon
On 13 December 2024 18:44:30 CET, "Toby, Brian H. via GSAS-II" <gsas-ii@aps.anl.gov> wrote:
>Indeed, the BRML importer was designed only to handle single-scan files. Multi-scan files seem to have way more RawData files than there are actual scans. The importer choked on the first entry in a multi-scan .brml file because it did not contain a valid scan. I’m not sure I’d call this a bug, since the importer was only designed to read single-scan .brml files (all that we had seen.)
>
>Anyway, yesterday and today, I updated the BRML importer and it now it will read all the files with valid diffraction scans from a multi-scan file and will pass quietly over the ones that don’t. The importer also ignores all the other information in the zip archive, as I have no idea what is there; but I’m not sure I want to write code read it either, but I could be convinced.
>
>For that matter we also can’t read Bruker Raw version 4 (versions 1-3 are OK) because we can’t get any information on how the version 4 file is structured (and Bruker does not seem to have any records). Information on that would be helpful and would be acted upon if anyone seeing that can help.
>
>Brian
>
>P.S. Merci Matt!
>
>From: GSAS-II <gsas-ii-bounces@aps.anl.gov> on behalf of SUCHOMEL Matthew via GSAS-II <gsas-ii@aps.anl.gov>
>Date: Friday, December 13, 2024 at 2:08 AM
>ZjQcmQRYFpfptBannerEnd
>
>Dear Matthew
>
>
>
>I’m not familer with all the details of the GSAS-II Module for Bruker .raw & .brml imports: you see the docs and source here (section 20.3.5)
>
>
>
>There might be a bug, but I’d also be surprised if the module was designed to handle the case of brml files which contain many distinct datasets or scans in the single zip file (like your VT case). Moreover, the details of the .brml files seem to sometimes vary depending of the exact types of scans in the .brml zip (continuous scan, static scans, etc). Even Bruker's own DIFFRAC.FileExchange program doesn’t always work.
>
>
>
>In situation like this, I typically use DIFFRAC.EVA to just export all the datasets from a multi-scan brml as separate RAW or XY files. I believe you can select all files in the data-tree within EVA and export with a single click. Then, it is rather more simple to plot and / or analysis the data using non-Bruker software.
>
>
>
>best regards
>
>Matthew
>
>
>
>Matthew SUCHOMEL
>
>Chargé de recherche
>
>ICMCB - CNRS
>
>87 avenue du Dr Schweitzer
>
>33608 Pessac Cedex
>
>matthew.suchomel@icmcb.cnrs.fr
>
>
>
>
>
>> Today's Topics:
>
>>
>
>> 1. Bug in BRML file importer (Brown, Matthew)
>
>>
>
>>
>
>> ----------------------------------------------------------------------
>
>>
>
>> Message: 1
>
>> Date: Thu, 12 Dec 2024 21:34:58 +0000
>
>> From: "Brown, Matthew" <matthew.brown@ubc.ca>
>
>> To: "gsas-ii@aps.anl.gov" <gsas-ii@aps.anl.gov>
>
>> Subject: [GSAS-II] Bug in BRML file importer
>
>> Message-ID:
>
>> <QB1PR01MB348903E674AA3D04935D0E3E9C3F2@QB1PR01MB3489.CANPRD01.PROD.OUTLOOK.COM>
>
>>
>
>> Content-Type: text/plain; charset="iso-8859-1"
>
>>
>
>>
>
>> Salutations
>
>>
>
>> I'm trying to do a temperature calibration for my MTC-Furnace based on the Bruker manual. So I used the automation system to get an MgO measurement at each relevant temperature, and then I was going to use GSAS-II to do Ritveld on it to get the temperature. However, when I try and open any *.brml file with more then one data set in it, I get the following error:
>
>>
>
>> The Bruker .brml file reader was not able to read file C:\Users\BrukerAXS\Documents\Data\ImportantData\HighTemp\MgO-UncalibratedChamber.brml
>
>>
>
>> Error message(s):
>
>>
>
>> Bruker .brml file read error:
>
>> Unhandled read exception: list index out of range
>
>> Traceback info:
>
>> Traceback (most recent call last):
>
>> File "C:\Users\BrukerAXS\gsas2full\GSAS-II\GSASII\GSASIIdataGUI.py", line 1007, in OnImportGeneric
>
>> flag = rd.Reader(filename,self,buffer=rdbuffer,
>
>> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>
>> File "C:\Users\BrukerAXS\gsas2full\GSAS-II\GSASII\imports\G2pwd_BrukerRAW.py", line 287, in Reader
>
>> x[i] = float(entry[2])
>
>> ~~~~~^^^
>
>> IndexError: list index out of range
>
>>
>
>> (I got the exact same error when trying to import the LaB6 data; I took one of those at each temperature I got MgO data for, as I wasn't sure if the instrument parameters would change with temperature, and I figured it was better to have the data and not need it, then find I needed it later.)
>
>>
>
>> Thank you all
>
>>
>
>> --Dr Matthew L. Brown
>
>>
>
>> P.S. If anyone has advice on high temperature PXRD, or how to calibrate an ambient high temperature chamber, or working with Bruker's Diffrac.Commander software at high temperature, I'd love to talk as some of this is rather non-intuitive and I'm way behind schedule on these experiments.
>
>>
>
>> ---
>
>
>
>
>
>
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