Hi, Would you like to make the change? For r20b, I think that that would be good. For models with just the R20 parameter, we set that to min(R2eff). But for models with both R20A and R20B parameters, we should set both to min(R2eff). Optimisation can then shift R20A and R20B apart. This would be better and more logical than only setting R20A. If you really like, you could add the 'state' argument whereby the user can set this to 'A', 'B', or 'C' (we have a maximum of 3-site models at the moment), and the default of None would set all R20* parameters to min(R2eff).
Cheers, Edward On 28 May 2014 10:03, Troels Emtekær Linnet <[email protected]> wrote: > 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 <[email protected]>: >> 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] 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
