Re: Errors of the 'final' Mode of Model Free Analysis -- August 20, 2013 - 08:06

Hi Jing,

Welcome to the relax mailing lists!  The error you see has been
reported before by Nicolas Doucet, see the email thread at:

http://thread.gmane.org/gmane.science.nmr.relax.user/1299

Unfortunately in that case the problem disappeared without the reason
being found.  But I would recommend reading my message at the top of
that thread as I can only repeat what I said there - check the log
messages earlier up.  Submitting a bug report would be very useful in
solving this problem, as log and other files can be attached there and
I can track and handle the issue
(https://gna.org/bugs/?func=additem&group=relax).  You could also
upgrade to relax 3.0.0 as that fixes a number of bugs, though I don't
think that this issue has been resolved
(https://gna.org/forum/forum.php?forum_id=2407,
http://article.gmane.org/gmane.science.nmr.relax.announce/43).

Regards,

Edward





On 20 August 2013 07:42, Jing Zhao <jzhao16@xxxxxxxx> wrote:
> Hi,Edward:
> I have already used the program relax 2.2.5 to run through all diffusion
> model: Sphere, Prolate, Oblate and Ellipsoid in a uni-processor and obtained
> the converged fitting results that passed the convergence test. However, I
> stuck on the "final" mode because of some errors as shown below:
>
> relax> value.set(val=-0.00017199999999999998, param='csa', spin_id='@N')
>
> relax> pipe.create(pipe_name='local_tm - mf', pipe_type='mf', bundle='mf')
>
> relax> results.read(file='results', dir='C:\\relax\\
> Model Free Analysis\\local_tm\\aic')
>
> Opening the file 'C:\\relax\\Model Free Analysis
> \\local_tm\\aic\\results.bz2' for reading.
>
> relax> pipe.create(pipe_name='sphere - mf', pipe_type='mf', bundle='mf')
>
> relax> results.read(file='results', dir='C:\\relax\\Model Free Analysis
>  \\sphere\\round_13\\opt')
>
> Opening the file 'C:\\relax\\Model Free Analysis
> \\sphere\\round_13\\opt\\results.bz2' for reading.
>
> relax> pipe.create(pipe_name='prolate – mf', pipe_type='mf', bundle='mf')
>
> relax> results.read(file='results', dir='C:\\relax\\Model Free Analysis
>  \\prolate\\round_123\\opt')
>
> Opening the file 'C:\\relax\\Model FreeAnalysis
> \\prolate\\round_123\\opt\\results.bz2' for reading.
>
> relax> pipe.create(pipe_name='oblate - mf', pipe_type='mf', bundle='mf')
>
> relax> results.read(file='results', dir='C:\\relax\\
> Model Free Analysis\\oblate\\round_14\\opt')
>
> Opening the file 'C:\\relax\\Model Free Analysis
> \\oblate\\round_14\\opt\\results.bz2' for reading.
>
> relax> pipe.create(pipe_name='ellipsoid - mf', pipe_type='mf', bundle='mf')
>
> relax> results.read(file='results',
>  dir='C:\\relax\\Model Free Analysis
> \\ellipsoid\\round_912\\opt')
>
> Opening the file 'C:\\relax\\Model Free Analysis
> \\ellipsoid\\round_912\\opt\\results.bz2' for reading.
>
> relax> model_selection(method='AIC', modsel_pipe='final - mf', bundle='mf',
>
> pipes=['local_tm - mf ', 'sphere - mf', 'prolate - mf',
> 'oblate - mf', 'ellipsoid - mf '])
> AIC model selection.
>
> Global model - all diffusion tensor parameters and spin specific
>  model-free parameters.
> # Data pipe                                  Num_params_(k)
> Num_data_sets_(n)    Chi2          Criterion
> local_tm - mf (Mon Aug 19 22:40:08 2013)     323               696
>
> 5983.71348    6629.71348
> sphere - mf (Mon Aug 19 22:40:08 2013)       237               696
>
> 6374.27910    6848.27910
> prolate - mf (Mon Aug 19 22:40:08 2013)      232               696
>
> 6209.77670    6673.77670
> oblate - mf (Mon Aug 19 22:40:08 2013)       235               696
>
> 6274.97999    6744.97999
> ellipsoid - mf (Mon Aug 19 22:40:08 2013)    238               696
>
> 6184.98839    6660.98839
> The model from the data pipe 'local_tm - mf' has been selected.
>
> relax> monte_carlo.setup(number=500)
>
> relax> monte_carlo.create_data(method='back_calc')
>
> RelaxError: The specific model has not been selected or set up.
>
> Do you have any idea what is wrong in the here?
>
> Thanks
>
> Jing
>
>
>
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