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
Possible bug in relax