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, <tlinnet@xxxxxxxxxxxxx> 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-commits@xxxxxxx 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