rs-station / laue-dials

A package for analyzing Laue x-ray crystallography data using the DIALS framework.
https://rs-station.github.io/laue-dials/
MIT License
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show the user how to set the unit cell dims in the final MTZ #50

Closed DHekstra closed 9 months ago

DHekstra commented 9 months ago

since the unit cell dimensions coming out of laue data processing are only loosely tied to reality, perhaps we can add a cell at the end of the tutorial showing the user how to edit the unit cell of the final mtz by hand. something along these lines:

import reciprocalspaceship as rs

ds=rs.read_mtz(your.mtz)
ds.cell=(79.4,79.4,37.84,90,90,90)
ds.write_mtz(new_name.mtz)
PrinceWalnut commented 9 months ago

As of this commit the user can override the unit cell during laue.optimize_indexing. I can certainly add this to the end of the tutorial though.

DHekstra commented 9 months ago

Thanks