[phenixbb] distance threshold for special positions?

Pavel Afonine pafonine at lbl.gov
Wed Jul 31 10:38:54 PDT 2013

Hi Alastair,

for phenix.refine it is: correct_special_position_tolerance = 1.0 , 
which I think is quite generous, but so far no one reported any problem 
related to this.


On 7/31/13 10:22 AM, Alastair Fyfe wrote:
> I'd be grateful for pointers to documentation/source regarding 
> phenix.refine's criterion for flagging an atom's coordinates as 
> coinciding with a special position. For shelxl I noticed a distance 
> cutoff of 0.02 to the symmetry equivalent position seems adequate for 
> the data I'm working with.  For phenix.refine the threshold is higher 
> but I haven't found documentation for the cutoff used.
> thanks,
> Alastair Fyfe
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