[cctbxbb] Fast way to enable/disable individual scatterers in structure factor calculation
Jan Marten Simons
marten at xtal.rwth-aachen.de
Fri Jun 29 02:47:19 PDT 2012
Am Freitag 29 Juni 2012 10:27:19 schrieb Luc Bourhis:
> Hi Jan,
>
> > I'm looking for a simple and fast way to set individual scatterers to be
> > either included or excluded from structure factor calculation.
>
> I recommend not to do that. Instead I would create a new instance of
> xray.structure with those scatterers you want, using the the methods
> xxx_selection and then the method select, and then use it for structure
> factor calculations.
I'm concerned about overhead here, as I'd like to quickly check a lot (some
millions) of different variations of a basically identical structure against a
set of given f_obs. I only need to calculate f_calc once for each of the
slightly modified structures.
So I think simply masking one or some of the scatterers instead of creating a
new (copy of the) structure would save a huge ammount of cpu time.
Cheers,
Jan
More information about the cctbxbb
mailing list