Author: tlinnet Date: Fri Jan 16 23:20:04 2015 New Revision: 27209 URL: http://svn.gna.org/viewcvs/relax?rev=27209&view=rev Log: Extended user function monte_carlo.create_data() to accept 'method="sum_squares"', to create Monte-Carlo data.
Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo simulation, where errors are generated with width of standard deviation or residuals. Modified: trunk/user_functions/monte_carlo.py Modified: trunk/user_functions/monte_carlo.py URL: http://svn.gna.org/viewcvs/relax/trunk/user_functions/monte_carlo.py?rev=27209&r1=27208&r2=27209&view=diff ============================================================================== --- trunk/user_functions/monte_carlo.py (original) +++ trunk/user_functions/monte_carlo.py Fri Jan 16 23:20:04 2015 @@ -76,13 +76,13 @@ desc_short = "method", desc = "The simulation method.", wiz_element_type = "combo", - wiz_combo_choices = ["Monte Carlo", "Bootstrapping"], - wiz_combo_data = ["back_calc", "direct"], + wiz_combo_choices = ["Monte Carlo", "Bootstrapping", "STD from sums of squares"], + wiz_combo_data = ["back_calc", "direct", "sum_squares"], wiz_read_only = True ) # Description. uf.desc.append(Desc_container()) -uf.desc[-1].add_paragraph("The method can either be set to back calculation (Monte Carlo) or direct (bootstrapping), the choice of which determines the simulation type. If the values or parameters are calculated rather than minimised, this option will have no effect. Errors should only be propagated via Monte Carlo simulations if errors have been measured. ") +uf.desc[-1].add_paragraph("The method can either be set to back calculation (Monte Carlo) or direct (bootstrapping) or sums of squares (STD from sums of squares), the choice of which determines the simulation type. If the values or parameters are calculated rather than minimised, this option will have no effect. Errors should only be propagated via Monte Carlo simulations if errors have been measured. 'STD from sums of squares' is where errors are drawn from a distribution of sums of squares of the residual.") uf.desc[-1].add_paragraph("For error analysis, the method should be set to back calculation which will result in proper Monte Carlo simulations. The data used for each simulation is back calculated from the minimised model parameters and is randomised using Gaussian noise where the standard deviation is from the original error set. When the method is set to back calculation, this function should only be called after the model is fully minimised.") uf.desc[-1].add_paragraph("The simulation type can be changed by setting the method to direct. This will result in bootstrapping simulations which cannot be used in error analysis (and which are no longer Monte Carlo simulations). However, these simulations are required for certain model selection techniques (see the documentation for the model selection user function for details), and can be used for other purposes. Rather than the data being back calculated from the fitted model parameters, the data is generated by taking the original data and randomising using Gaussian noise with the standard deviations set to the original error set.") uf.desc.append(monte_carlo_desc) _______________________________________________ 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
