21 Jul
2012
21 Jul
'12
9:55 a.m.
On Sat, Jul 21, 2012 at 9:43 AM, Pavel Afonine
I see (d_min/3) in your formula above as a grid step factor. Most of map calculations in phenix.refine and tools around it use (d_min/4). Putting this into your formula
map_size = 8 * a * b * c * (d_min/4)^3
will obviously result in a smaller map, which isn't true. Am I missing something?
No, I am - the final multiply operation should be a divide: map_size = 8 * a * b * c / (d_min/resolution_factor)^3 But the resolution_factor is inconsistent - for the FFT structure factors calculation (which is unavoidable), we are definitely using 1/3 (I assume for speed reasons). For most of the other optional tasks like rotamer correction and filling missing F-obs, it's 1/4. -Nat