Hi Edward. I wont make any more changes.
I am a state of "need to have" rather than "nice to have". So I am focusing only to alter relax for my personal purposes. That means, fixing boundary conditions and speed up. Best Troels 2014-05-28 10:09 GMT+02:00 Edward d'Auvergne <[email protected]>: > 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
