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List:       relax-users
Subject:    Re: R2 curve fit problems.
From:       "Edward d'Auvergne" <edward () domain ! hid>
Date:       2011-01-13 8:47:24
Message-ID: AANLkTinTP0E3vAX2nTmZzS5omgs4DMf+uotTJq5YHh0_ () domain ! hid
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Hi,

This is again another strange problem.  It should be quite fixable
though.  In relax, the R1 and R2 curve-fitting goes through exactly
the same code.  They are not differentiated in any way, and the same
script can be used for both.  Therefore the issue is not one of R1 vs.
R2.  The problem would again likely be due to the input data, most
likely some partially missing points.  If you could try the same
procedure as before, this would be of significant help in working out
what is happening and solving this problem.

If you could submit a bug report (https://gna.org/projects/relax/),
that would be much appreciated.  If you can find the minimal set of
peak lists which triggers the bug - ideally one or two lines, together
with a script, attaching these to the bug report will allow me to find
and fix the bug within literally minutes.  Unfortunately the message
below is currently insufficient for me to dig out the bug.

Cheers,

Edward



On 11 January 2011 18:36, Maddy Strickland <M.Strickland@domain.hid> wrote:
> Hi Edward,
>
> I've been trying the new Relax 1.3.7, which has worked well for NOE and R1
> calculations, but I'm struggling with the R2.  Everything seems to work OK
> until I get this...
>
> -----------------------------------------------------
> relax> monte_carlo.setup(number=500)
>
> relax> monte_carlo.create_data(method='back_calc')
> Traceback (most recent call last):
>  File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/relax", line 348, in
> <module>
>    Relax()
>  File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/relax", line 115, in
> __init__
>    self.interpreter.run(self.script_file)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py",
> line 292, in run
>    return run_script(intro=self.__intro_string, local=locals(),
> script_file=script_file, quit=self.__quit_flag,
> show_script=self.__show_script,
> raise_relax_error=self.__raise_relax_error)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py",
> line 590, in run_script
>    return console.interact(intro, local, script_file, quit,
> show_script=show_script, raise_relax_error=raise_relax_error)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py",
> line 476, in interact_script
>    exec_script(script_file, local)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py",
> line 370, in exec_script
>    runpy.run_module(module, globals)
>  File "/usr/local/lib/python2.6/runpy.py", line 140, in run_module
>    fname, loader, pkg_name)
>  File "/usr/local/lib/python2.6/runpy.py", line 34, in _run_code
>    exec code in run_globals
>  File
> "/home/ms4225/nmr_data/IGF2R/dynamics/relax/human/curve_fit/600/R2_curve_fit_height/R2_newnew.py",
> line 118, in <module>
>    monte_carlo.create_data()
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/monte_carlo.py",
> line 77, in create_data
>    monte_carlo.create_data(method=method)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/generic_fns/monte_carlo.py",
> line 70, in create_data
>    data = create_mc_data(data_index)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/specific_fns/relax_fit.py",
> line 501, in create_mc_data
>    value = self._back_calc(spin=spin, relax_time_id=id)
>  File
> "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/specific_fns/relax_fit.py",
> line 193, in _back_calc
>    return results[keys.index(relax_time_id)]
> ValueError: list.index(x): x not in list
> -------------------------------------------------
>
> Is this a problem with the Analysis2.1/Sparky formatting?  I'm not sure
> because curve fitting seems to work with T1.
>
> Madeleine Strickland
>
> MCJC Group
> N317, School of Chemistry, Bristol University
>
>
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>
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