Hi Ed, I posted more comments on this bug report... As you'll see, simulations are not done when encountering are residue with model "m0"... This is quite a serious bug, I think. Séb Edward d'Auvergne wrote: 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 |