Re: Relax 1.3.6 volume/point sum -- January 10, 2011 - 15:45

Hi,

Thank you for the bug report (https://gna.org/bugs/index.php?17457).
This is now fixed in the 1.3 repository line.  I will try to release a
new version of relax due to the more important diffusion tensor bug
that Vitaly Vostrikov found (which is also now fixed).

Cheers,

Edward


On 7 January 2011 16:06, Maddy Strickland <M.Strickland@xxxxxxxxxxxxx> wrote:
> Hi Edward,
>
> I've been using the 1.3.6. version of Relax today.  It is excellent at
> recognising the Analysis2.1 Sparky formatted files now, thank you Edward,
> but I thought I might try using my old lists and changing the int_method
> function in Relax curve fit from 'height' to 'volume' (as they were volume
> all along!) to see what answers I get - will it get me accurated results -
>  in the manual, it says that error is calculated in the same way as long
> as you have replicated spectra for either height or volume - is this true?
>
> Apart from these queries I think I've come across a problem... In the test
> suite, using 'height' as the in_method function, there are no problems.
> But when you change to 'point_sum' or 'point sum' as it says in the manual
> (tried both), the program says the options are height, volume or other.
> I've tried putting in 'volume', but I get the following error.
>
>
> -----------------------------
> relax> spectrum.replicated(spectrum_ids=['T2_ncyc1_ave', 'T2_ncyc1b_ave'])
>
> relax> spectrum.replicated(spectrum_ids=['T2_ncyc4_ave', 'T2_ncyc4b_ave'])
>
> relax> spectrum.replicated(spectrum_ids=['T2_ncyc9_ave', 'T2_ncyc9b_ave'])
>
> relax> spectrum.replicated(spectrum_ids=['T2_ncyc11_ave', 'T2_ncyc11b_ave'])
>
> relax> spectrum.error_analysis()
> Intensity measure:  Peak volumes.
> Replicated spectra:  Yes.
> RelaxError: This function has not yet been implemented.
>
> -----------------------------
>
> Is this a problem from changing between 'point sum' and 'volume'
> nomenclature at some point?
>
> Madeleine Strickland
>
> MCJC Group
> N317, School of Chemistry, Bristol University
>
>
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