Hi,
Sorry, that relax_data_store was 1.3 line specific and I forgot to
change that for the 1.2 line. The repository code should now have
that fixed.
Cheers,
Edward
On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote:
> 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 <[EMAIL PROTECTED]> 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 <[EMAIL PROTECTED]> 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@gna.org
> >> >>
> >> >> 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
> >> >>
> >>
> >>
>
>
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