Hi Troels, You actually need >= 3 points for fitting an exponential curve, 2 points is not enough, so maybe you can expand on this error.
Regards, Edward On 29 August 2014 10:52, <tlin...@nmr-relax.com> wrote: > Author: tlinnet > Date: Fri Aug 29 10:52:51 2014 > New Revision: 25418 > > URL: http://svn.gna.org/viewcvs/relax?rev=25418&view=rev > Log: > Added Relax Error, if less than 2 time points is used for exponential curve > fitting in R2eff. > > This follows: > > http://thread.gmane.org/gmane.science.nmr.relax.user/1718 > http://thread.gmane.org/gmane.science.nmr.relax.user/1735 > > Specifically, data was attached here: > http://thread.gmane.org/gmane.science.nmr.relax.user/1735/focus=1736 > > 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=25418&r1=25417&r2=25418&view=diff > ============================================================================== > --- trunk/specific_analyses/relax_disp/optimisation.py (original) > +++ trunk/specific_analyses/relax_disp/optimisation.py Fri Aug 29 10:52:51 > 2014 > @@ -379,6 +379,13 @@ > values.append(average_intensity(spin=spins[si], > exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, > sim_index=sim_index)) > errors.append(average_intensity(spin=spins[si], > exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, > error=True)) > times.append(time) > + > + # Raise errors if number of time points is less than 2. > + if len(times) < 2: > + subsection(file=sys.stdout, text="Exponential curve fitting > error for point:", prespace=2) > + point_info = "%s at %3.1f MHz, for offset=%3.3f ppm and > dispersion point %-5.1f, with %i time points." % (exp_type, frq/1E6, offset, > point, len(times)) > + print(point_info) > + raise RelaxError("The data setup points to exponential curve > fitting, but only %i time points was found. If calculating R2eff values for > fixed relaxation time period data, check that a reference intensity has been > specified for each offset value."%(len(times))) > > # The scaling matrix in a diagonalised list form. > scaling_list = [] > > > _______________________________________________ > 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
