Hi Edward. This feature is not totally un-known.
It is used in GLOVE as well. :-) p. 280, J Biomol NMR (2013) 56:275–283 dx.doi.org/10.1007/s10858-013-9747-5 Best Troels 2014-04-29 15:14 GMT+02:00 Edward d'Auvergne <[email protected]>: > Hi, > > I would maybe include a third paragraph saying that this is an > experimental unpublished feature of the dispersion analysis. And that > if R20 << min(R2eff), then the grid search will be performed in a > region of the optimisation space quite distant from the true minimum. > So if this is the case, then this feature should not be used. This is > essentially to cover ourselves if a relax user tries this option but > it causes their analysis to fail - because their analysis is different > or performed in a non-standard way that we cannot foresee. We can > then say that we said to use this at your own risk. The word > "unpublished" is quite important for this. > > Regards, > > Edward > > > > On 29 April 2014 15:03, <[email protected]> wrote: >> Author: tlinnet >> Date: Tue Apr 29 15:03:58 2014 >> New Revision: 22872 >> >> URL: http://svn.gna.org/viewcvs/relax?rev=22872&view=rev >> Log: >> Better formattting of text in user function. >> >> Feature request: #3151, (https://gna.org/support/index.php?3151) - User >> function to set the R20 parameters in the default grid search using the >> minimum R2eff value. >> >> Modified: >> trunk/user_functions/relax_disp.py >> >> Modified: trunk/user_functions/relax_disp.py >> URL: >> http://svn.gna.org/viewcvs/relax/trunk/user_functions/relax_disp.py?rev=22872&r1=22871&r2=22872&view=diff >> ============================================================================== >> --- trunk/user_functions/relax_disp.py (original) >> +++ trunk/user_functions/relax_disp.py Tue Apr 29 15:03:58 2014 >> @@ -910,18 +910,19 @@ >> >> # The relax_disp.set_grid_r20_from_min_r2eff user function. >> uf = uf_info.add_uf('relax_disp.set_grid_r20_from_min_r2eff') >> -uf.title = "Set the initial guess for R20 in the grid search, to that of >> the minimum R2eff points." >> -uf.title_short = "Speed-up grid search." >> +uf.title = "Set the R20 parameter values to that of the minimum R2eff >> value." >> +uf.title_short = "Set R20 from the minimum R2eff." >> uf.add_keyarg( >> name = "force", >> default = True, >> py_type = "bool", >> desc_short = "force flag", >> - desc = "A flag which if set to True will cause the R20 Values to be >> overwritten if they already exist." >> -) >> -# Description. >> -uf.desc.append(Desc_container()) >> -uf.desc[-1].add_paragraph("Instead of making the grid search find initial >> values of the R20 parameter, the minimum for the R2eff points are used >> instead. For a 2 field cpmg experiment with model CR72, that would drop the >> number of uniform grid search points from gridNr^5 to gridNr^3. For standard >> 21 grid Nr, it would make the grid search 441 times faster.") >> + desc = "A flag which if set to True will cause the R20 values to be >> overwritten if they already exist." >> +) >> +# Description. >> +uf.desc.append(Desc_container()) >> +uf.desc[-1].add_paragraph("Set the R20 parameter values to that of the >> minimum R2eff value. This user function will look through all R2eff values >> per magnetic field strength, and find the minimum. This minimum is a very >> good guess for the minimisation.") >> +uf.desc[-1].add_paragraph("Instead of making the grid search find initial >> values of the R20 parameter, the minimum for the R2eff points are used >> instead. For example for a two field CPMG experiment with model CR72, that >> would drop the number of uniform grid search points from 5D to 3D. For >> standard 21 grid increments per dimension, it would make the grid search 441 >> times faster.") >> uf.backend = set_grid_r20_from_min_r2eff >> uf.menu_text = "&set_grid_r20_from_min_r2eff" >> uf.gui_icon = "relax.grid_search" >> >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-commits 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-commits > > _______________________________________________ > 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 _______________________________________________ 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
