On Fri, 2006-10-20 at 13:19 +0200, Daniel Perez wrote:
> Hi Ed,
>
> I ran calculations using full_analysis.py with two data sets. After
> runing the diffusion models and getting convergence for all of them I
> tryed with the model=final. I got the following error messages:
>
> Dataset 1, model=final
>
> Traceback (most recent call last):
> File "/home/perez/relax-1.2.6/relax", line 419, in ?
> Relax()
> File "/home/perez/relax-1.2.6/relax", line 151, in __init__
> self.interpreter.run()
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 213, in run
> run_script(intro=self.relax.intro_string, local=self.local,
> script_file=self.relax.script_file, quit=1)
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 385, in
> run_script
> console.interact(intro, local, script_file, quit)
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 340, in
> interact_script
> execfile(script_file, local)
> File "final.py", line 419, in ?
> Main()
> File "final.py", line 263, in __init__
> self.model_selection(run='final', write_flag=0)
> File "final.py", line 349, in model_selection
> eliminate()
> File "/home/perez/relax-1.2.6/prompt/eliminate.py", line 97, in eliminate
> self.relax.generic.eliminate.eliminate(run=run, function=function,
> args=args)
> File "/home/perez/relax-1.2.6/generic_fns/eliminate.py", line 69, in
> eliminate
> names = param_names(self.run, i)
> File "/home/perez/relax-1.2.6/specific_fns/model_free.py", line 1448,
> in get_param_names
> if not self.relax.data.res[self.run][j].model:
> AttributeError: Element instance has no attribute 'model'
>
>
> Dataset 2, model=final
>
> Traceback (most recent call last):
> File "/home/perez/relax-1.2.6/relax", line 419, in ?
> Relax()
> File "/home/perez/relax-1.2.6/relax", line 151, in __init__
> self.interpreter.run()
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 213, in run
> run_script(intro=self.relax.intro_string, local=self.local,
> script_file=self.relax.script_file, quit=1)
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 385, in
> run_script
> console.interact(intro, local, script_file, quit)
> File "/home/perez/relax-1.2.6/prompt/interpreter.py", line 340, in
> interact_script
> execfile(script_file, local)
> File "final.py", line 418, in ?
> Main()
> File "final.py", line 274, in __init__
> monte_carlo.create_data('final')
> File "/home/perez/relax-1.2.6/prompt/monte_carlo.py", line 91, in
> create_data
> self.__relax__.generic.monte_carlo.create_data(run=run, method=method)
> File "/home/perez/relax-1.2.6/generic_fns/monte_carlo.py", line 78,
> in create_data
> data = create_mc_data(self.run, i)
> File "/home/perez/relax-1.2.6/specific_fns/model_free.py", line 639,
> in create_mc_data
> value = self.back_calc(run=run, index=i,
> ri_label=self.relax.data.res[run][i].ri_labels[j],
> frq_label=self.relax.data.res[run][i].frq_labels[self.relax.data.res[run][i].remap_table[j]],
>
> frq=self.relax.data.res[run][i].frq[self.relax.data.res[run][i].remap_table[j]])
> File "/home/perez/relax-1.2.6/specific_fns/model_free.py", line 398,
> in back_calc
> value = self.minimise(run=self.run, min_algor='back_calc',
> min_options=(index, ri_label, frq_label, frq))
> File "/home/perez/relax-1.2.6/specific_fns/model_free.py", line 2024,
> in minimise
> if not self.relax.data.res[self.run][i].model:
> AttributeError: Element instance has no attribute 'model'
>
>
> Yeah, I gave up with windows... I have only one computer with windows
> and it was toooooo slow. With the Linux network it is a piece of cake to
> spread the jobs, and with parallel calculation it make sense.
>
> About the error messages they may be related with the fact that the
> local-tm was the model with the lowest chi square, I do not know.
I've seen this before, and you are right. It simply reflects the fact
that the local-tm model has been selected as the best treatment of
overall diffusion. Monte-Carlo simulations are failing because the data
structures are slightly different in this case. Would you mind
submitting a bug report for this:
https://gna.org/bugs/?group=relax
Thanks,
Chris
PS. it is worth looking carefuly at why local-tm is the best diffusion
model. It might suggest that your protein's dynamics are a bit unusual,
or it might reflect a problem in the data somewhere.
>
> Well, knowing that this protein does not fit any diffusion tensor I used
> relax to sample the reduced spectral density function. I obtained the
> list containing the fitted values for J(0), J(N), J(H), and the
> corresponding errors. But, in addition you provide with a list of ALL
> the Montecarlo simulations. What do you suggest to do with it?
>
> Best Regards
>
> Daniel
>
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