[phenixbb] app which can calculate the number of reflections for a given unit cell, spacegroup, resolution?
pafonine at lbl.gov
Mon Apr 13 15:15:18 PDT 2020
here is a simple example in Python using CCTBX. Works for all known
space groups, any unit cell (compatible with the space group), any
resolution. To run
and it outputs
Unit cell: (10, 20, 30, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Resolution range: (10.0, 2.0123354127166126)
Number of reflections: 756
It can be simplified/generalized in many ways as desired!
With some basic knowledge of GUI programming, I guess it can be easily
turned into something friendly for non-command line users.
Also have a look here:
Lot's of different stuff to explore crystallography.
On 4/13/20 14:08, Georg Mlynek wrote:
> Dear Scientific community, I am looking for an app which can calculate
> the number of reflections for a given unit cell, spacegroup, resolution.
> Preferred would be a graphical output too. The program XRayView
> comes very close what I imagine but it is not possible to select a
> It would like to use it for teaching parts of practical part during
> Many thanks, br Georg.
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> phenixbb at phenix-online.org
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