Re: Polishing the relax_disp.set_grid_r20_from_min_r2eff user function and extending its reach. -- May 28, 2014 - 10:04

Hi Edward.

This sounds interesting, and I have no problems that the name should be 
changed.

There is one thing that I was reminded.

I also set r20b, to minimum R2eff.
That is probably not the best idea?


Best
Troels

2014-05-27 18:57 GMT+02:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:
> Hi Troels,
>
> This proposal concerns your relax_disp.set_grid_r20_from_min_r2eff
> user function.  I propose to rename it to
> relax_disp.r20_from_min_r2eff, and to change its documentation.  The
> reason is the extend its reach to:
>
> - The chi-squared space mapping via dx.map.
>
> - Performing optimisation with no grid search.
>
> - As initial parameter values for other dispersion software via some
> of the relax_disp.*_input user function (this is not implemented yet
> but could be).
>
> In these cases, setting R20 values to the minimum R2eff values might
> be of great interest to users.  There are a number of other situations
> where the user might wish to do this, and only they might know of that
> situation.  But these uses have nothing at all to do with a grid
> search.
>
> The polish part would be to generalise the documentation for the user
> function in user_functions.relax_disp.  You could mention that it can
> be used to simplify the grid search, but then also list these other
> uses.
>
> What is your opinion?
>
> Regards,
>
> Edward