!*********************************************************************************!
! Example file XDS.INP for the EIGER 4M pixel detector, IGBMC CBI !
! !
! Last edit: Alastair McEwen, 2017/07/06 !
!*********************************************************************************!
!============================ JOB CONTROL PARAMETERS =============================!
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
!JOB= INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
MAXIMUM_NUMBER_OF_PROCESSORS=4
!====================== GEOMETRICAL PARAMETERS ===================================!
ORGX=1010.21 ORGY=831.47 !Detector origin (pixels)
DETECTOR_DISTANCE= 61 !(mm) (range = 61 - 280)
OSCILLATION_RANGE=0.25 !degrees (>0)
X-RAY_WAVELENGTH=1.54178 !Angstroem (do not change)
STARTING_ANGLE=-68 !degrees
!======================= CRYSTAL PARAMETERS ======================================!
SPACE_GROUP_NUMBER=0 !0 for unknown crystals; cell constants are ignored.
UNIT_CELL_CONSTANTS= 77.7 77.7 77.7 90 90 90
!REIDX= 0 0 -1 0 0 -1 0 0 -1 0 0 0
FRIEDEL'S_LAW=FALSE !Default is TRUE
!==================== SELECTION OF DATA IMAGES ===================================!
NAME_TEMPLATE_OF_DATA_FRAMES=path-to/Image_????.img
STARTING_FRAME=101 !Number of first image
DATA_RANGE=1 720 !Numbers of first and last data image collected
!BACKGROUND_RANGE=1 40 !rather use defaults (first 5 degrees of rotation)
SPOT_RANGE=1 360 !First and last data image number for finding spots
!REFERENCE_DATA_SET=./XDS_ASCII.HKL
!================= PARAMETERS CONTROLLING REFINEMENTS ============================!
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS !DISTANCE POSITION
REFINE(INTEGRATE)=DISTANCE POSITION BEAM ORIENTATION ! AXIS CELL
!REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS DISTANCE POSITION !Default is: refine everything
!======================== DETECTOR AND GENERATOR PARAMETERS ======================!
DETECTOR=EIGER
MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=2147483647
SENSOR_THICKNESS=0.45
NX=2070 NY=2167 QX=0.075 QY=0.075
DIRECTION_OF_DETECTOR_X-AXIS=0.927184 0 0.374607 !cos(2theta) 0 sin(2theta)
DIRECTION_OF_DETECTOR_Y-AXIS=0.0 1.0 0.0
ROTATION_AXIS=0 -1 0
INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0
POLARIZATION_PLANE_NORMAL=1 0 0
FRACTION_OF_POLARIZATION=0.50 !default=0.5 for unpolarized beam
TRUSTED_REGION=0.0 1.2 ! partially use corners of detector (0 1.4143: use all pixels)
UNTRUSTED_RECTANGLE= 1030 1041 0 2168
UNTRUSTED_RECTANGLE= 0 2071 514 552
UNTRUSTED_RECTANGLE= 0 2071 1065 1103
UNTRUSTED_RECTANGLE= 0 2071 1616 1654
!====================== INDEXING PARAMETERS ======================================!
STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3)
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high
!============== DECISION CONSTANTS FOR FINDING CRYSTAL SYMMETRY ==================!
!Decision constants for detection of lattice symmetry (IDXREF, CORRECT)
MAX_CELL_AXIS_ERROR=0.03 ! Maximum relative error in cell axes tolerated
MAX_CELL_ANGLE_ERROR=2.0 ! Maximum cell angle error tolerated
!Decision constants for detection of space group symmetry (CORRECT).
!Resolution range for accepting reflections for space group determination in
!the CORRECT step. It should cover a sufficient number of strong reflections.
TEST_RESOLUTION_RANGE=8.0 4.5
MIN_RFL_Rmeas= 50 ! Minimum #reflections needed for calculation of Rmeas
MAX_FAC_Rmeas=2.0 ! Sets an upper limit for acceptable Rmeas
!================== CRITERIA FOR ACCEPTING REFLECTIONS ===========================!
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000. 30000. !Used by DEFPIX
!for excluding shaded parts of the detector.
INCLUDE_RESOLUTION_RANGE=50.0 1.5 !Angstroem; used by DEFPIX,INTEGRATE,CORRECT
!used by CORRECT to exclude ice-reflections
!EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 3.47 3.41 !ice-ring at 3.441 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 2.70 2.64 !ice-ring at 2.671 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 2.28 2.22 !ice-ring at 2.249 Angstrom
!EXCLUDE_RESOLUTION_RANGE= 2.102 2.042 !ice-ring at 2.072 Angstrom - strong
!EXCLUDE_RESOLUTION_RANGE= 1.978 1.918 !ice-ring at 1.948 Angstrom - weak
!EXCLUDE_RESOLUTION_RANGE= 1.948 1.888 !ice-ring at 1.918 Angstrom - strong
!EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - weak
!EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - weak
!============== INTEGRATION AND PEAK PROFILE PARAMETERS =====================
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13!used by: INTEGRATE
!NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= 9 !used by: INTEGRATE
cbi-eiger-4m-xds-v1.inp
pilatus300k_frx_xds.inp