MCS2016

some notes concerning the datasets :

the datasets in the DIALS-data directory can be downloaded from:

https://zenodo.org/record/10271
https://zenodo.org/record/45756

Please note that generate_XDS.INP does not currently produce a working XDS.INP for the second of these!

As noted at https://zenodo.org/record/45756 , XDS.INP should be

! XDS.INP from https://zenodo.org/record/45756
DETECTOR=ADSC  MINIMUM_VALID_PIXEL_VALUE=1  OVERLOAD= 65000
DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0
DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0
TRUSTED_REGION=0.0 1.05
ORGX=   1582.82  ORGY=   1485.54
DETECTOR_DISTANCE= 150
ROTATION_AXIS= -1.0 0.0 0.0
OSCILLATION_RANGE=1
X-RAY_WAVELENGTH= 1.2821511
INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0
FRACTION_OF_POLARIZATION=0.90
POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0
SPACE_GROUP_NUMBER=20
UNIT_CELL_CONSTANTS= 100.030   121.697    56.554    90.000    90.000    90.000
DATA_RANGE=1  180  ! actually there are 200
BACKGROUND_RANGE=1 6
SPOT_RANGE=1 3
SPOT_RANGE=31 33
MAX_CELL_AXIS_ERROR=0.03
MAX_CELL_ANGLE_ERROR=2.0
TEST_RESOLUTION_RANGE=8.0 3.8
MIN_RFL_Rmeas= 50
MAX_FAC_Rmeas=2.0
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000 30000
INCLUDE_RESOLUTION_RANGE=50.0 1.7
FRIEDEL'S_LAW= FALSE
STARTING_ANGLE= -100      STARTING_FRAME=1
NAME_TEMPLATE_OF_DATA_FRAMES= /home/mx2016/MX-tutorials/DIALS-data/x247398/t1.????.img

What generate_XDS.INP produces differs from the above by the sign of the ROTATION_AXIS . This is a rather typical problem scenario: sometimes the beamline people make the spindle rotate the wrong (or at least uncommon) way. Since the headers of the frames do not have this information (which we try to collect in the Beamline notes article), the user has to try the other possibility, by manually editing XDS.INP (e.g. in the XDSGUI tab).