Hi, On 1 September 2014 10:20, Troels Emtekær Linnet <tlin...@nmr-relax.com> wrote: > Yes. > > That was a seriously hard bug to find. > > Especially when you consider the MC simulations as the "Golden Standard". > And then the "Golden Standard" is wrong... > > Ouch. > > Should we set the GUI to have exp_sim = -1? > There is no assumption, that 100000 simulations of exponential fits > are better than the co-variance. > > Btw. > > Can we check Monte-Carlo simulations for the dispersion models? > > Where is that performed? > > Do you randomize only R1rho' or do you also include randomize for R1? > > Best > Troels > > 2014-09-01 10:06 GMT+02:00 Edward d'Auvergne <edw...@nmr-relax.com>: >> Hi Troels, >> >> Awesome catch! This is quite a significant bug! It was introduced in >> October of last year while trying to fix another bug (r21022 in the >> relax_disp branch, >> http://article.gmane.org/gmane.science.nmr.relax.scm/18778). >> Unfortunately our test suite coverage was not comprehensive enough so >> the bugfix of r21022 silently introduced this bug. >> >> This bug is specific to relaxation dispersion analyses. And it only >> affects those who have measured full exponential curves, which would >> be a lot less than half of all analyses. It is nevertheless a huge >> bug! >> >> Cheers, >> >> Edward >> >> >> >> On 31 August 2014 23:46, <tlin...@nmr-relax.com> wrote: >>> Author: tlinnet >>> Date: Sun Aug 31 23:46:38 2014 >>> New Revision: 25491 >>> >>> URL: http://svn.gna.org/viewcvs/relax?rev=25491&view=rev >>> Log: >>> Correction for catastrophic implementation of Monte-Carlo simulations. >>> >>> And wrong implemetented "else if" statement, would add the intensity for >>> the simulated intensity together with >>> the original intensity. >>> >>> This means that all intensity values send to minimisation would be twice as >>> high than usually. >>> (If spectra was not replicated.) >>> >>> This was discovered for Monte-Carlo simulations of R2eff errors in >>> exponential fit. >>> >>> The function is restricted to the analysis of errors for exponential fit in >>> Relax Dispersion. >>> Such data are normally restricted to R1rho analysis. >>> >>> This will affect all analysis of R1rho data performed until now. >>> By pure luck, it seems that the effect of this would be that R2eff errors >>> are half the value they should be. >>> A further investigation shows, that for the selected data set, this had a >>> minimum on influence on the fitted parameters, >>> because the chi2 value would be scaled up by a factor 4. >>> >>> bug #22554(https://gna.org/bugs/index.php?22554): The distribution of >>> intensity with errors in Monte-Carlo simulations are markedly more narrow >>> than expected. >>> task #7822(https://gna.org/task/index.php?7822): Implement user function to >>> estimate R2eff and associated errors for exponential curve fitting. >>> >>> Modified: >>> trunk/specific_analyses/relax_disp/data.py >>> >>> Modified: trunk/specific_analyses/relax_disp/data.py >>> URL: >>> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/data.py?rev=25491&r1=25490&r2=25491&view=diff >>> ============================================================================== >>> --- trunk/specific_analyses/relax_disp/data.py (original) >>> +++ trunk/specific_analyses/relax_disp/data.py Sun Aug 31 23:46:38 2014 >>> @@ -147,7 +147,7 @@ >>> intensity += spin.peak_intensity_sim[int_keys[i]][sim_index] >>> >>> # Error intensity data. >>> - if error: >>> + elif error: >>> # Error checking. >>> if not hasattr(spin, 'peak_intensity_err') or not int_keys[i] >>> in spin.peak_intensity_err: >>> raise RelaxError("The peak intensity errors are missing >>> the key '%s'." % int_keys[i]) >>> >>> >>> _______________________________________________ >>> relax (http://www.nmr-relax.com) >>> >>> This is the relax-commits mailing list >>> relax-comm...@gna.org >>> >>> To unsubscribe from this list, get a password >>> reminder, or change your subscription options, >>> visit the list information page at >>> https://mail.gna.org/listinfo/relax-commits >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-devel mailing list >> relax-devel@gna.org >> >> To unsubscribe from this list, get a password >> reminder, or change your subscription options, >> visit the list information page at >> https://mail.gna.org/listinfo/relax-devel
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