Whoops, that should have been 'self.relax.data.run_names'! It's all
fixed in the repository.
Cheers,
Edward
On 6/25/07, Douglas Kojetin <[EMAIL PROTECTED]> wrote:
> Hi Edward,
>
> A new error, that appears before the first round of iteration starts
> after executing the script:
>
> ------------------------------------------------------------------------
> ----------------------------
> 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 "n3.py", line 578, in ?
> Main(self.relax)
> File "n3.py", line 230, in __init__
> self.load_tensor()
> File "n3.py", line 499, in load_tensor
> if 'previous' in self.relax.data.runs:
> AttributeError: Data instance has no attribute 'runs'
>
>
> Doug
>
>
>
> On Jun 25, 2007, at 8:54 AM, Edward d'Auvergne wrote:
>
> > 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
> >> >> >> [email protected]
> >> >> >>
> >> >> >> 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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