Re: looping the optimization in full_analysis.py -- June 25, 2007 - 14:16

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)
> > >>
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