==== XDS.INP input file for data collected on Rigaku FR-X with EIGER 4M ==== !*********************************************************************************! ! 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 {{ :crystallography:collection:cbi-eiger-4m-xds-v1.inp |}} {{ :crystallography:collection:pilatus300k_frx_xds.inp |}}