Crysol Issue

[Sayre Barron]

Hello,

I tried to run Crysol and received this error. I'm attaching the files used to see if that might be the problem, and the error message is below.

Thanks,

Sayre 

An unexpected error has occurred, please report it to the developers.
System: macOS-14.6.1-x86_64-i386-64bit
RAW version: 2.3.0
Prebuilt: True
ATSAS version: 4.0.1

Error:
Traceback (most recent call last):

  File "bioxtasraw/RAWAnalysis.py", line 13871, in _on_running_timer

  File "bioxtasraw/RAWAnalysis.py", line 13875, in _process_results

ValueError: not enough values to unpack (expected 4, got 3)

[Jesse Hopkins]

Hi Sayre,

It runs fine for me with ATSAS 4.0.1 on an M chip Mac on MacOS 14.7. Later today I will try to test this on an intel mac and see if that can reproduce your error.

Did you change any of the CRYSOL settings away from the default?

All the best.

- Jesse

----

Jesse Hopkins, PhD

Deputy Director

BioCAT, Sector 18

Advanced Photon Source

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[Sayre Barron]

Hi Jesse,

Thanks for looking into it. I left all the settings on default. 

Sayre

On Nov 20, 2024, at 1:27 PM, Jesse Hopkins <jesse.b...@gmail.com> wrote:



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[Sayre Barron]

In case it's helpful, here's the error I get first before it gives me the other message.

[Jesse Hopkins]

Hi Sayre,

Thanks for sending along the screenshot. I notice that you have filled in a lot of the settings that by default are blank (or maybe RAW filled them in for you, but it shouldn’t have). Please delete the “Energy” “Model ID”, “Chain ID”, “Implicit Hydrogen”, and “Sub Element” fields and try running it again. Your advanced settings should like what’s what shown in the image in step 24 here:

https://bioxtas-raw.readthedocs.io/en/latest/tutorial/s2_crysol.html

If you really want to use those settings they need to be filled out based on how the options would be passed to CRYSOL, which is in the CRYSOL manual, but otherwise you should leave them blank.

Let me know if that works.

All the best.

- Jesse

----

Jesse Hopkins, PhD

Deputy Director

BioCAT, Sector 18

Advanced Photon Source

To view this discussion visit https://groups.google.com/d/msgid/bioxtas_raw/CAMvGNGaX8uBymcQBDn5%2BHfWBx-jVrGv3tgZDymiS%2B7Trrb2gqQ%40mail.gmail.com.
<Screenshot 2024-11-20 at 3.54.13 PM.png>

[Sayre Barron]

It worked! Not sure why those settings were filled in. Thank you! 

Sayre

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