URL:
<http://gna.org/bugs/?20613>
Summary: create diffusion tensor
Project: relax
Submitted by: angelof
Submitted on: Wed Mar 13 13:42:20 2013
Category: None
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: 2.2.2
Operating System: GNU/Linux
_______________________________________________________
Details:
Dear Edward,
Many thanks for your reply.
The original bug details:
relax> structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb',
dir='/home/final', force=True)
Exception raised in thread.
Traceback (most recent call last):
File "/home/angelo/Software/relax-2.2.2/gui/analyses/execute.py", line 87,
in
run
self.run_analysis()
File "/home/angelo/Software/relax-2.2.2/gui/analyses/auto_model_free.py",
line
808, in run_analysis
dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
diff_model=self.data.global_models, mf_models=self.data.mf_models,
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc,
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc,
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter,
conv_loop=self.data.conv_loop)
File
"/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 234, in __init__
self.execute()
File
"/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 745, in execute
self.write_results()
File
"/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 937, in write_results
self.interpreter.structure.create_diff_tensor_pdb(file="tensor.pdb",
dir=dir,
force=True)
File "/home/angelo/Software/relax-2.2.2/prompt/uf_objects.py", line 219, in
__call__
self._backend(*new_args, **uf_kargs)
File "/home/angelo/Software/relax-2.2.2/generic_fns/structure/geometric.py",
line 449, in create_diff_tensor_pdb
raise RelaxNoTensorError('diffusion')
RelaxNoTensorError: RelaxError: No diffusion tensor data exists.
In the .txt file attached is my relax --info.
Unfortunately, I didn't get any log files or information saying which model
best fits my data and surprisingly the rex.txt file is empty (see also in
attach an example) but in the grace directory it seems to have values?!
As a pdb structure I've used a NMR model ensemble.
Once again, thanks for your help.
_______________________________________________________
File Attachments:
-------------------------------------------------------
Date: Wed Mar 13 13:42:20 2013 Name: myrelax_info.txt Size: 6kB By:
angelof
<http://gna.org/bugs/download.php?file_id=17426>
-------------------------------------------------------
Date: Wed Mar 13 13:42:20 2013 Name: rex.txt Size: 20kB By: angelof
<http://gna.org/bugs/download.php?file_id=17427>
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?20613>
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