Develop a description of Diamond I19-2 about instrument-geometry-info

[jamesrhester]

Command to produce draft imgCIF file for above dataset:

julia cbf_scan_extractor.jl -l https://zenodo.org/record/2611942/files/010_Ni_dppe_Cl_2_150Knn.tar.xz -n -a omega GONIOMETER_OMEGA -a kappa GONIOMETER_KAPPA -a phi GONIOMETER_PHI -a detector_distance DETECTOR_Z -o nicl.cif -s 010_Ni_dppe_Cl_2_150K 010_Ni_dppe_Cl_2

Would be more desirable to not try to derive information from the (redundant) miniCBF header and just use the actual CIF data names in each frame.

Following the above command, cut and paste of information in frame header, manual removal of chi axis and change of detector_2theta to uppercase, change . in axis offset values to 0. Make the axis displacement half a pixel width to satisfy check.

[jamesrhester]

Following are final images showing beam centre:

and peak matching:

Final file, after shifting x coordinate of beam centre by 1.7 mm relative to supplied headers:

data_nicl

loop_
_diffrn_source.diffrn_id
_diffrn_source.source
_diffrn_source.type
DLS_I19 synchrotron 'Diamond Light Source Beamline I19'

# category DIFFRN_DETECTOR
loop_
_diffrn_detector.diffrn_id
_diffrn_detector.id
_diffrn_detector.type
_diffrn_detector.number_of_axes
DLS_I19 None 'pilatus' 4

loop_
_diffrn_detector_axis.detector_id
_diffrn_detector_axis.axis_id
None DETECTOR_2THETA
None DETECTOR_X
None DETECTOR_Y
None DETECTOR_Z

loop_
_diffrn_detector_element.id
_diffrn_detector_element.detector_id
ELEMENT1 None

loop_
_axis.id
_axis.type
_axis.equipment
_axis.depends_on
_axis.vector[1] _axis.vector[2] _axis.vector[3]
_axis.offset[1] _axis.offset[2] _axis.offset[3]
GONIOMETER_OMEGA rotation goniometer . 1 0 0 0 0 0
GONIOMETER_KAPPA rotation goniometer GONIOMETER_OMEGA 0.642788 -0.766044 0 0 0 0
GONIOMETER_PHI   rotation goniometer GONIOMETER_KAPPA 1 0 0 0 0 0
SOURCE           general source . 0 0 1 0 0 0
GRAVITY          general gravity . 0 -1 0 0 0 0
DETECTOR_2THETA  rotation    detector . 1 0 0 0 0 0 
DETECTOR_Z       translation detector DETECTOR_2THETA 0 0 -1 0 0 0
DETECTOR_Y       translation detector DETECTOR_Z 0 -1 0 0 0 0
DETECTOR_X       translation detector DETECTOR_Y 1 0 0 0 0 0
ELEMENT_X        translation detector DETECTOR_X 1 0 0 -40.82 53.44 0
ELEMENT_Y        translation detector ELEMENT_X 0 -1 0 0 0 0
loop_
_array_structure_list.array_id
_array_structure_list.index
_array_structure_list.dimension
_array_structure_list.precedence
_array_structure_list.direction
_array_structure_list.axis_set_id
ARRAY1 1 487 1 increasing ELEMENT_X
ARRAY1 2 619 2 increasing ELEMENT_Y

loop_
_array_structure_list_axis.axis_set_id
_array_structure_list_axis.axis_id
_array_structure_list_axis.displacement
_array_structure_list_axis.displacement_increment
ELEMENT_X ELEMENT_X 0.086 0.1720
ELEMENT_Y ELEMENT_Y 0.086 0.1720

loop_
_array_element_size.array_id
_array_element_size.index
_array_element_size.size
ARRAY1 1 0.000172
ARRAY1 2 0.000172

loop_
_array_intensities.array_id
_array_intensities.binary_id
_array_intensities.linearity
_array_intensities.gain
_array_intensities.gain_esd
_array_intensities.overload
_array_intensities.undefined_value
ARRAY1 1 linear 1.0 . 996974 -1