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 <douglas.kojetin@xxxxxxxxx> 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 <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)
>> >> >>
>> >> >> This is the relax-users mailing list
>> >> >> relax-users@xxxxxxx
>> >> >>
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>> >> >>
>> >>
>> >>
>>
>>