[bug #20613] create diffusion tensor -- March 13, 2013 - 14:42

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

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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.



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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>

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