URL:
<http://gna.org/bugs/?24131>
Summary: BMRB export fails with 'SpinContainer' object has no
attribute 's2'
Project: relax
Submitted by: mab
Submitted on: Mon 30 Nov 2015 02:37:31 PM UTC
Category: relax's source code
Specific analysis category: None
Priority: 5 - Normal
Severity: 4 - Important
Status: None
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Release: 4.0.0
Discussion Lock: Any
Operating System: Mac OS X (Intel)
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Details:
Hi Edward,
after the final run of the d'Auvergne protocol, relax writes a results.bz2
file, containing all the relaxation rates and model-free data etc of the
current run.
To export to a NMRstar file, one needs to set up spin.isotope, spin.element
(which apparently are not preserved from the original final run),
relax_data.temp_calibration, relax_data.temp_control, molecule.type and
bmrb.thiol_state.
But then, a bmrb.write(file="test.str", dir=None, version='3.1', force=True)
results in:
AttributeError: 'SpinContainer' object has no attribute 's2'
How can I setup that the s2 and the other model-free parameters are written
out into the BMRBstar file along with the relaxation data?
I can't provide a truncated results file (because I don't know how to truncate
it) and don't want to publish the results here. So the full results file is
available on request …
Cheers,
Martin
_______________________________________________________
File Attachments:
-------------------------------------------------------
Date: Mon 30 Nov 2015 02:37:31 PM UTC Name: relax_output.txt Size: 11kB
By: mab
<http://gna.org/bugs/download.php?file_id=25869>
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<http://gna.org/bugs/?24131>
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