Hi, Maybe we should discuss on the original thread the problem in detail and see if there is a solution. I wonder why the kex errors are so different?
Regards, Edward On 19 January 2015 at 09:51, Troels Emtekær Linnet <tlin...@nmr-relax.com> wrote: > Hi Edward. > > I was through sor (sum of residuals), sos(sum of squares), and now sse(sum > of squared errors). > > I agree with sse being the best, but I have reverted all my commits, and > found a solution through the API. > > Just using the chi2 value, and finding degrees of freedom with the API. > > If one wants .sse, one can just quickly do > > value.set(val=1.0, param="r2eff", error=True) > minimise.calculate(verbosity=1) > > Anyway, in the end, the new method did not solve my problem. > STD_fit = sqrt(chi2 / dof) > > Since dof is so big (many datapoints, small amounts of parameters for > clustered fitting), STD_fit becomes close to 1. > > > Best > Troels > > > 2015-01-19 9:35 GMT+01:00 Edward d'Auvergne <edw...@nmr-relax.com>: >> >> Hi Troels, >> >> Could you rename spin.sos to spin.sse? This is the acronym used in >> the field and by other software - the sum of squared errors >> (https://en.wikipedia.org/wiki/Residual_sum_of_squares, >> http://www.palmer.hs.columbia.edu/software/modelfree_manual.pdf). If >> the individual SSE elements are divided by the experimental error >> sigma_i, then this is the chi2 value. The SSE and chi2 statistics are >> related, and are identical in the case of unit errors. Other >> acronyms, much less used in the NMR field, are SSR or RSS. I don't >> think I've ever encountered SOS before, outside of emergencies >> (https://en.wikipedia.org/wiki/SOS). >> >> Cheers, >> >> Edward >> >> On 16 January 2015 at 23:19, <tlin...@nmr-relax.com> wrote: >> > Author: tlinnet >> > Date: Fri Jan 16 23:19:50 2015 >> > New Revision: 27203 >> > >> > URL: http://svn.gna.org/viewcvs/relax?rev=27203&view=rev >> > Log: >> > Implemented storing of sum of squares and the standard deviation of >> > these for relaxation dispersion, when doing a point calculation. >> > >> > Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo >> > simulation, where errors are generated with width of standard deviation or >> > residuals. >> > >> > Modified: >> > trunk/specific_analyses/relax_disp/optimisation.py >> > >> > Modified: trunk/specific_analyses/relax_disp/optimisation.py >> > URL: >> > http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=27203&r1=27202&r2=27203&view=diff >> > >> > ============================================================================== >> > --- trunk/specific_analyses/relax_disp/optimisation.py (original) >> > +++ trunk/specific_analyses/relax_disp/optimisation.py Fri Jan 16 >> > 23:19:50 2015 >> > @@ -119,7 +119,7 @@ >> > @type spin_lock_nu1: list of lists of numpy rank-1 float >> > arrays >> > @keyword relax_times_new: The interpolated experiment specific >> > fixed time period for relaxation (in seconds). The dimensions are {Ei, Mi, >> > Oi, Di, Ti}. >> > @type relax_times_new: rank-4 list of floats >> > - @keyword store_chi2: A flag which if True will cause the >> > spin specific chi-squared value to be stored in the spin container. >> > + @keyword store_chi2: A flag which if True will cause the >> > spin specific chi-squared value to be stored in the spin container together >> > with the sum of squares of the residuals and the standard deviation of the >> > sum of squares of the residuals. >> > @type store_chi2: bool >> > @return: The back-calculated R2eff/R1rho value >> > for the given spin. >> > @rtype: numpy rank-1 float array >> > @@ -215,10 +215,15 @@ >> > # Make a single function call. This will cause back calculation >> > and the data will be stored in the class instance. >> > chi2 = model.func(param_vector) >> > >> > - # Store the chi-squared value. >> > + # Get the sum of squares 'sos' of the residuals between the fitted >> > values and the measured values. Get the std deviation of these, std_sos. >> > + sos, sos_std = model.get_sum_of_squares() >> > + >> > + # Store the chi-squared value, sums of squares of residual and the >> > standard deviation of sums of squares of residual. >> > if store_chi2: >> > for spin in spins: >> > spin.chi2 = chi2 >> > + spin.sos = sos >> > + spin.sos_std = sos_std >> > >> > # Return the structure. >> > return model.get_back_calc() >> > >> > >> > _______________________________________________ >> > 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 > > _______________________________________________ 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
