7 Dec
2012
7 Dec
'12
1:46 p.m.
On Fri, Dec 7, 2012 at 7:36 AM,
Some confusion here at diamond – it seems that the amplitude of F(hkl) depends on dmin
Yes, because it's using the FFT method, which means it first does map sampling on a grid whose dimensions will partly depend on the resolution. I'm not sure if there is resolution dependence for the scattering factors (I thought so, but I don't really know details), but I tried using direct summation and the resolution effect disappears. f_calc = structure.structure_factors( algorithm="direct", d_min = dmin).f_calc() For your toy example the speed difference isn't noticeable - for a protein structure it will be considerable. -Nat