Hi,
Have a look at the contents of the results files. This will tell to
the variable names of the relax data store. If you would like access
to the current data pipe, this is now accessible in a script as 'cdp'.
The structures under the 'global' XML tag in the results file are
directly accessible from the pipe structure. So if you want the chi2
value for the current data pipe, you would access 'cdp.chi2'.
The spin specific data is a bit more challenging. For this, I would
recommend the spin loop using the code:
from generic_fns.mol_res_spin import spin_loop
for spin in spin_loop():
print spin
With the redesign of the relax 1.3 line, it should be now easier to
access the relax data store. Data is now stored in special 'data
pipes' which are data containers for isolating different analyses.
The user functions work on the current data pipe. Looking into the
script at that link, this will require a lot of work. The
model_statistics function is now buried deep in relax and not really
very accessible for a script any more, so if you need this, another
way might need to be found. Anyway, I hope this helps.
Regards,
Edward
On 17 October 2011 18:11, V.V. <vvostri@xxxxxxxxx> wrote:
Hi Edward,
I would like to look at the calculation progress, by extracting the
chi2 values from the results in tensor/round_*/opt folder. A while ago
a script for this was posted
(https://mail.gna.org/public/relax-users/2007-06/msg00017.html), but
the relax syntax changed since then. I have figured out the beginning,
but not sure where the MF parameters are called
(chisq=self.relax.data.chi2[name] in the older script).
Thank you,
Vitaly
Re: Extracting chi2 from iterations