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--- crystallography:collection:frx_xds_input [2016/05/19 13:25] – created bonnefon
+++ crystallography:collection:frx_xds_input [2023/11/01 20:19] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
-==== XDS.INP input file for data collected on Rigaku FR-X ====
+==== XDS.INP input file for data collected on Rigaku FR-X with EIGER 4M ====
 <code>
-ORGX= 207.68  ORGY= 307.84
+!*********************************************************************************!
-DISTANCE=
+! Example file XDS.INP for the EIGER 4M pixel detector, IGBMC CBI                 !
-OSCILLATION_RANGE=
+!                                                                                 !
-X-RAY_WAVELENGTH= 1.54178
+! Last edit: Alastair McEwen, 2017/07/06                                          !
-SENSOR_THICKNESS= 0.45
+!*********************************************************************************!
-NX= 487  Ny= 619
-#DIRECTION_OF_DETECTOR_Y-AXIS= 0 cos(2θ) sin(2θ)
+!============================ JOB CONTROL PARAMETERS =============================!
-#for θ=0.5 for instance
+JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
-DIRECTION_OF_DETECTOR_Y-AXIS= 0 0.998 0.0175
+!JOB= INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
-UNTRUSTED_RECTANGLE= 0 488   195 213
+ MAXIMUM_NUMBER_OF_PROCESSORS=4
-UNTRUSTED_RECTANGLE= 0 488   407 425
+!====================== 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
 </code>
+{{ :crystallography:collection:cbi-eiger-4m-xds-v1.inp |}}
+{{ :crystallography:collection:pilatus300k_frx_xds.inp |}}