On Tue, Apr 8, 2008 at 1:30 PM, Sébastien Morin
<sebastien.morin.1@xxxxxxxxx> wrote:
Hi Ed,
These news concerning the minimization of model "m0" are reassuring. I
agree with you that keeping this behaviour is better than trying to change
it and potentially introducing bugs... However, I would agree if a small
change would be made so the error message says the user that, in this
special case of "m0", the error is normal.
This would be useful, but would be hard to introduce. Maybe a
RelaxWarning in the model-free minimise() method would be the best,
when the param_vector array is of length 0? But the minimise() method
must be fully executed to get the final statistics, specifically the
chi-squared value.
Also, and more concerning, is the apparent break in the monte carlo
simulations... Please see the second message in the bug report (11454) where
I explain that the log file for any given simulation stops after
encountering the "m0" problem even though the results file seems to contain
the simulations results for every residue... This is quite strange and I'm
afraid that the simulations might be affected... Do you think that the
simulations for residues after the "m0" problem will be fine ? If so, why
isn't there anything in the logs concerning residues following the first
"m0" problem..?
As for this break, I'm not sure what is happening. I don't know if
this is related, so this will require a bit of investigation. The m0
simulations should be fine, but the break is still a bit of a worry.
For models other than m0, these are in different runs, so should not
be affected by what happened with m0 (note the should, there is a
possibility that it is).
Regards,
Edward
Re: [bug #11454] Constraint incorrectly supplied when using the "full_analysis.py" script