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
