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,
>> visit the list information page at
>> https://mail.gna.org/listinfo/relax-users
>>
Re: looping the optimization in full_analysis.py