Hello,
Here is the error reported by the modified full_analysis.py script
(named n.py in the below Traceback):
#--start
---------------------------------------------------------------------
---
----------------------------
Traceback (most recent call last):
File "/home/dkojetin/bin/relax", line 454, in ?
Relax()
File "/home/dkojetin/bin/relax", line 166, in __init__
self.interpreter.run()
File "/opt/relax/1.2/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 "/opt/relax/1.2/prompt/interpreter.py", line 388, in
run_script
console.interact(intro, local, script_file, quit)
File "/opt/relax/1.2/prompt/interpreter.py", line 340, in
interact_script
execfile(script_file, local)
File "n.py", line 577, in ?
Main(self.relax)
File "n.py", line 229, in __init__
self.load_tensor()
File "n.py", line 498, in load_tensor
if relax_data_store.has_key('previous'):
NameError: global name 'relax_data_store' is not defined
#--end
Thanks,
Doug
On Jun 25, 2007, at 4:42 AM, Edward d'Auvergne wrote:
> Hi,
>
> I've just made modifications to the 1.2 and 1.3 repository lines to
> hopefully fix this problem. Could you try again to see if the
script
> works this time?
>
> Cheers,
>
> Edward
>
>
> On 6/25/07, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
>> Hi Edward,
>>
>> I gave the new script a try, setting CONV_LOOP = 1, but it
reported
>> an error after optimizing the first round:
>>
>> """
>> Convergence:
>> [ No ]
>>
>> relax> run.create(run='previous', run_type='mf')
>> RelaxError: The run 'previous' already exists.
>> """
>>
>> If you have any suggestions for changes to the script, send
them my
>> way and I'll give it a try.
>>
>> Doug
>>
>>
>>
>> On Jun 24, 2007, at 11:47 AM, Edward d'Auvergne wrote:
>>
>> > Hi,
>> >
>> > The simplest way to do this would be to use a while loop using a
>> > modified version of the convergence() function which returns
1 or 0
>> > depending on whether the results have converged (exactly like
your
>> > suggestion). I have added this looping ability to the
>> > full_analysis.py script in the relax repository (to both the 1.2
>> and
>> > 1.3 lines). This is not activated by default though and the
>> scripts
>> > in the repository are significantly different from that in the
>> relax
>> > 1.2.10 version (all the variables which should be modified by
>> the user
>> > have been shifted to the top of the script). Would you be
able to
>> > test if this automatic looping over all rounds of optimisation
>> until
>> > convergence actually works? There could possibly be bugs
lurking
>> > there. Thanks.
>> >
>> > The problem that you encountered with the calling of the
__init__()
>> > function is because this function should not be called.
Using that
>> > type of approach, the looping should have been outside of the
Main
>> > class to work.
>> >
>> > Cheers,
>> >
>> > Edward
>> >
>> >
>> > On 6/16/07, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
>> >> Hi All,
>> >>
>> >> Is it possible to edit full_analysis.py so the optimization of
>> MII to
>> >> MV (self.round > 0) is done automatically by looping until
>> >> convergence?
>> >
>> > Do you mean that the script will automatically
>> >
>> >
>> >> I tried to do this by modifying the following in
>> >> convergence() [near the end]:
>> >>
>> >> """
>> >> # Final print out.
>> >> ##################
>> >>
>> >> print "\nConvergence:"
>> >> if chi2_converged and models_converged and
>> params_converged:
>> >> print " [ Yes ]"
>> >> return 1
>> >> else:
>> >> print " [ No ]"
>> >> return 0
>> >> """
>> >>
>> >> then modifying __init__(), at the end of the "elif
DIFF_MODEL ==
>> >> 'sphere' or DIFF_MODEL == 'prolate' or DIFF_MODEL ==
'oblate' or
>> >> DIFF_MODEL == 'ellipsoid':" statement:
>> >>
>> >> """
>> >> # Test for convergence.
>> >> test=self.convergence(run=name)
>> >>
>> >> if test == 0:
>> >> __init__(self.relax)
>> >> #Main(self.relax)
>> >> """
>> >>
>> >> but it did not work properly. I think the problem has
>> something to
>> >> do with the call to __init__() or Main(). I'll see if I can
>> dig up
>> >> the error reported by relax.
>> >>
>> >> Thanks,
>> >> Doug
>> >>
>> >> _______________________________________________
>> >> relax (http://nmr-relax.com)
>> >>
>> >> This is the relax-users mailing list
>> >> relax-users@xxxxxxx
>> >>
>> >> To unsubscribe from this list, get a password
>> >> reminder, or change your subscription options,
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>> >>
>>
>>
Re: looping the optimization in full_analysis.py