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Add processed data for quartz 3DED images #40

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Feb 28, 2022
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@dagewa dagewa commented Feb 17, 2022

Processed files derived from 3DED image data for a quartz crystal that can be obtained from https://zenodo.org/record/5579793#.Yg4a6XXP1hF. The DIALS processing script used to produce the files is included. This
requires installing new format classes and installation of the tifffile library. After processing, the .expt files were manually edited to remove absolute paths. This data set can be used for dynamic diffraction refinement by Jana2020. The integrated intensities are exported to cif_pets format for this purpose.

$ dials.version
DIALS 3.dev.698-gba04be81f
Python 3.8.6
Installed in: /home/fcx32934/sw/cctbx/modules/dials

./process-quartz.sh .

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dagewa commented Feb 17, 2022

@Anthchirp does this all look okay? It's first in a chain of PRs, to be followed by dials/data#346 and then dials/dials#2014.

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lgtm

@dagewa dagewa merged commit bc91cf2 into master Feb 28, 2022
@dagewa dagewa deleted the Quartz-processing branch February 28, 2022 09:48
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2 participants