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 <[EMAIL PROTECTED]> 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
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