diff --git a/dials_data/definitions/nidppe_processed.yml b/dials_data/definitions/nidppe_processed.yml new file mode 100644 index 0000000..117a87a --- /dev/null +++ b/dials_data/definitions/nidppe_processed.yml @@ -0,0 +1,35 @@ +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 +