This is the shortest script for processing the tutorial data with DIALS assuming you have the data in a parent directory:
dials.import ../SeThau_1_1_master.h5
dials.find_spots imported.expt
dials.index imported.expt strong.refl
dials.refine indexed.expt indexed.refl
dials.integrate refined.expt refined.refl
dials.symmetry integrated.expt integrated.refl
dials.scale symmetrized.expt symmetrized.refl anomalous=true absorption_level=medium
dials.export scaled.expt scaled.refl
dials.merge scaled.expt scaled.refl
If you run this before working through the tutorial you can spend the time looking at the log files (e.g. cat dials.find_spots.log
) rather than waiting for the individual tasks to complete.
On one of the virtual machines for the APS workshop this script takes
~ 18 minutes to execute - most of that time spent in
dials.integrate
.