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dagewa merged 1 commit into from
Jun 18, 2026
Merged

Add nidppe_processed data set #539

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35 changes: 35 additions & 0 deletions dials_data/definitions/nidppe_processed.yml
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name: DIALS output files from processing a Ni(dppe)Cl₂ data set
author: David Waterman (2026)
license: CC-BY 4.0
description: >
DIALS .expt and .refl files derived from processing the Ni(dppe)Cl₂
data set from https://zenodo.org/records/20041091 with DIALS v3.29.0.

Image range and resolution limits were applied to ensure .refl files
remained small, which additionally had gzip compression applied.
The data set was processed up to integration, with only P1 symmetry
applied. This makes this data set a useful example for testing
symmetry determination algorithms.

The commands used to process the data set were as follows:

export DIALS_USE_GZIP_REFL=1
dials.import ../001_NiDppeCl2_01.nxs image_range=1,900
dials.find_spots imported.expt d_min=0.65
dials.index imported.expt strong.refl.gz
dials.refine indexed.expt indexed.refl.gz
dials.integrate refined.expt refined.refl.gz prediction.d_min=0.65

after which the .expt files were manually edited to remove the
dirname component of the image template.

data:
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/imported.expt
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/indexed.expt
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/indexed.refl.gz
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/integrated.expt
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/integrated.refl.gz
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/refined.expt
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/refined.refl.gz
- url: https://github.com/dials/data-files/raw/6b9e41dbacf48fdef2a37f1933b89478faaf7cad/nidppe_processed/strong.refl.gz

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