Hi Troels, This still has the same problems with the R2eff model as mentioned at http://thread.gmane.org/gmane.science.nmr.relax.scm/24963/focus=7490.
Regards, Edward On 17 January 2015 at 17:25, <tlin...@nmr-relax.com> wrote: > Author: tlinnet > Date: Sat Jan 17 17:25:20 2015 > New Revision: 27219 > > URL: http://svn.gna.org/viewcvs/relax?rev=27219&view=rev > Log: > Added API function in relaxation dispersion to return error structure from > the reduced chi2 distribution. > > Task #7882 (https://gna.org/task/?7882): Implement Monte-Carlo simulation, > where errors are generated with width of standard deviation or residuals.): > Implement Monte-Carlo simulation, where errors are generated with width of > standard deviation or residuals. > > Modified: > trunk/specific_analyses/relax_disp/api.py > > Modified: trunk/specific_analyses/relax_disp/api.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=27219&r1=27218&r2=27219&view=diff > ============================================================================== > --- trunk/specific_analyses/relax_disp/api.py (original) > +++ trunk/specific_analyses/relax_disp/api.py Sat Jan 17 17:25:20 2015 > @@ -27,7 +27,7 @@ > # Python module imports. > import bmrblib > from copy import deepcopy > -from numpy import int32, zeros > +from numpy import int32, sqrt, zeros > from re import match, search > import string > import sys > @@ -1035,6 +1035,44 @@ > > # Return the error list. > return errors > + > + > + def return_error_red_chi2(self, data_id=None): > + """Return the standard deviation data structure, where standard > deviation is from the overall gauss distribution described by the STD_fit of > the goodness of fit, where STD_fit = sqrt(chi2/(N-p)) > + > + @param data_id: The tuple of the spin container and the exponential > curve identifying key, as yielded by the base_data_loop() generator method. > + @type data_id: SpinContainer instance and float > + @return: The standard deviation data structure. > + @rtype: list of float > + """ > + > + # Get the errors structure as above. > + errors = self.return_error(data_id=data_id) > + > + # Unpack the data. > + spin, spin_id = data_id > + > + # Loop over the spin groupings for the model. > + for spin_ids in self.model_loop(): > + # If the spin of interest is in the returned spin cluster. > + if spin_id in spin_ids: > + # Get the statistics > + k, n, chi2 = self.model_statistics(model_info=spin_ids) > + > + # Calculate degrees of freedom. > + dof = n - k > + > + # Calculate reduced chi2, or named as the variance of the > squared residuals. > + red_chi2 = chi2 / float(dof) > + > + # Calculated the standard deviation. > + std_red_chi2 = sqrt(red_chi2) > + > + # Replace values with the stored value. > + for id in errors: > + errors[id] = std_red_chi2 > + > + return errors > > > def return_value(self, spin, param, sim=None, bc=False): > > > _______________________________________________ > 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
