Hi Jan,
I think you are right - from looking at the implementation it looks like
set_sites_* updates the coordinates in place, whereas replace_sites_*
returns a copy of the original structure and scatterers without modifying
the original. replace_sites_* also allows you to pass a selection too.
Cheers,
Richard
On 15 April 2013 09:33, Jan Marten Simons
Hi,
while working on a really fast way to calculate the structure factors of a few millions of different modifications of a structure with only the selected scatterers contributing to f_calc I came across this:
Why are there two methods for changing the sites_(cart/frac) of the scatterers doing quite different things?
set_sites_... seems to simply update the corresponding site information of the scatterer, while replace_sites_... seems to create a copy of the structure. Is this the only difference there is?
Also If anybody got a nice idea for my original problem, I'm also very much interested. (I think building a larger structure and working with selections might be faster than creating lots of different structures containing only the desired scatterers, but I might be wrong on this.)
Cheers,
Jan _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb