Hi, Ok, after r27214 (http://article.gmane.org/gmane.science.nmr.relax.scm/24965), this comment is no longer valid.
Cheers, Edward On 19 January 2015 at 09:35, Edward d'Auvergne <edw...@nmr-relax.com> wrote: > 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
