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-commits@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
