Hi Edward. I was wondering to throw an error, if the R2eff model is used with this.
Best Troels 2015-01-19 10:17 GMT+01:00 Edward d'Auvergne <edw...@nmr-relax.com>: > 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 > _______________________________________________ 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
