mailRe: Possible bug in relax


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Posted by Edward d'Auvergne on December 02, 2009 - 16:35:
Hi,

The bug is fixed, for now.  This is only for spin selections though so
if you see this appear anywhere else, it would be useful to report it
so I can fix unicode problems in other parts of the program.  Cheers.
To get the new code, you need the subversion program:

$ svn co svn://svn.gna.org/svn/relax/1.3 relax-1.3

You may also need to install the repository version of minfx package as well:

$ svn co svn://svn.gna.org/svn/minfx/trunk minfx

Regards,

Edward



2009/12/2 Olivier Serve <olivier.serve@xxxxxxxxx>:
Hi,
       As promised, here is a tar file containing original data, scripts 
and results (I also wrote the output of modsel.py in modsel-error.out and 
remove some results file from relax-fit, too big). To note, I am using 
relax 1.3.4 on a RHEL 5.3 linux.
       I did not know that u was prefix for Unicode, in that case, the 
problem lies most probably somewhere. I did not have time to test Michael 
solution, but it goes in the same direction of an encoding problem.

Thanks a lot,

Olivier Serve

Le 1 déc. 2009 à 23:18, Edward d'Auvergne a écrit :

Hi,

Ok, I'll wait.  I've noticed that u'u' is actually the 'u' character
in Unicode.  I'll definitely need more info to track this one down.
The key might be in the results files from the mf_multimodel.py
script.

Cheers,

Edward


2009/12/1 Olivier Serve <olivier.serve@xxxxxxxxx>:
Dear Edward,
       Thank you for answering so quickly. I will send you all details 
tomorrow (It is night time for me now). But what I can say in the mean 
time, is that : "RelaxError: The selection string u'u' is invalid" is the 
full error message, quite short indeed, it took me long time to find 
this. The modsel.py is almost same, I just use model 0 to 5, instead of 0 
to 9. But as I wrote in my previous mail, I am not at all sure that my 
solution is pertinent.
       I'll to send you a tar file tomorrow with all details.

Have a nice day,
Bye,
Olivier Serve
Olivier Serve

Le 1 déc. 2009 à 22:40, Edward d'Auvergne a écrit :

Hi,

I have a feeling that the problem lies elsewhere.  This change would
probably be fatal - are the models correctly selected?  Could you cut
and paste the full error message?  And maybe attach the modsel.py
script?  Without this, I'm not sure where the failure point is so I
don't know what the problem could be or what the cause is.

Cheers,

Edward



2009/12/1 Olivier Serve <olivier.serve@xxxxxxxxx>:
Hi all,
       I wrote possible bug in my title, because I am not sure yet it 
is not my mistake. Here is my problem :
       I ran smoothly all the following scripts : noe.py, relax-fit.py, 
mf_multimodel.py. But when I ran the modsel.py, I got the following 
error message : RelaxError: The selection string u'u' is invalid. (The 
name of the molecule begins by 'u' (ubiquitin))
       I tracked down the error (very deep) into relax : modsel.py -> 
prompt/model_selection.Modsel -> 
generic_func/model_selection.select->specific_fns/model_free/main.duplicate_data->generic_fns/sequence.generate->generic_fns/mol_res_spin.return_spin
 at line 1879.
       The code is the following : (selection is a selection string : 
#<mol_name> :<res_id>[, <res_id>[, <res_id>, ...]] @<atom_id>[, 
<atom_id>[, <atom_id>, ...]],)
           if type(selection) == str:
               selection = [selection]
           select_obj = []
           for i in range(len(selection)):
               select_obj.append(Selection(selection[i]))

       I think the problem here is that there is an iteration over a 
selection string (something like #ubi....), so when the Selection 
function sees 'u' alone, it does not mean anything and it raises the 
error.
       I turn the code into :
               select_obj=Selection(selection)
       And change the code accordingly a few lines after. The script 
seemed to have run smoothly afterward.

       If this is a bug, I'll be glad to open a bug report. If not, 
well, I'll be glad to know what I am doing wrong.

I wish all of you a nice day,
Best regards,
Olivier Serve


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