Re: r25418 - /trunk/specific_analyses/relax_disp/optimisation.py -- August 29, 2014 - 11:58

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,  <tlinnet@xxxxxxxxxxxxx> 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 = []
>
>
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