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
