Re: [bug #20613] create diffusion tensor -- March 13, 2013 - 15:07

Hi Angelo,

Thank you for the bug report.  For the Rex problem, I would suggest
creating a separate bug report and describing that problem there.
Note that Martin Ballaschk and I have been discussing this Rex problem
in the thread:

http://thread.gmane.org/gmane.science.nmr.relax.user/1397/focus=1418

As for the model selected, you'll see that in the relax controller
messages.  If you scroll up, you'll see lots of molmol.macro_write
user function calls, then before that pymol.macro_write, then
value.write, and grace.write.  Before all of these you'll see the
Monte Carlo simulation user function calls.  The global model
selection is just before that - you will see a table printed out by
the model_selection user function.

You could also use the diffusion_tensor.display user function in the
menus to see which model has been selected.

Cheers,

Edward

On 13 March 2013 14:42, Angelo <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
> 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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