Re: two questions: hybrid analysis and convergence problems -- June 25, 2007 - 14:16

The script still fails.  I'm using the following code:

#--start
import glob
runs = glob.glob('prolate/round_*')

# Loop over the runs.
for name in runs:
    print name
    run.create(name, 'mf')
    results.read(run=name, file='results', dir=name+'/aic')
    chisq=self.relax.data.chi2[name]
    print "%s: %1.10f" % (name, chisq)
#--end


and here is the error reported:


##--error 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 "chisq.py", line 11, in ?
    abc=self.relax.data.chi2[name]
KeyError: 'prolate/round_29'
##--error-end




On Jun 25, 2007, at 3:10 AM, Edward d'Auvergne wrote:

> On 6/25/07, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
> > Hi Edward,
> >
> > I'm trying to write a script to calculate the chisq values for each
> > of the prolate rounds, but I'm having some trouble as I'm not 100%
> > familiar with the relax subroutines.
>
> Your code is almost there.  I think I know where the script failed  
> though.
>
>
> > #--start
> > import glob
> > runs = glob.glob('prolate/round_*')
> >
> > # Loop over the runs.
> > for name in runs:
> >      name=name+'/aic'
> >      run.create(name, 'mf')
> >      results.read(name)
>
> This should all be ok.
>
> >      chi2=self.relax.data.chi2[run]
>
> Here the 'run' variable should be replaced by 'name'.
>
>
> >      print "%s: %1.20f" % (name, chi2)
> >
> > #--end
>
> This should also work.
>
>
> > But this does not seem to work.  Can someone help me with the proper
> > code to extract chisq values from multiple runs?
>
> If the script fails with the fix, would you be able to attach a print
> out of the error message to help in solving where the script failed?
>
> Cheers,
>
> Edward