XDS.INP Q270
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!***************************************************************************** ! Example file XDS.INP for the ADSC Q270 CCD-detector
DETECTOR=ADSC MINIMUM_VALID_PIXEL_VALUE=1 OVERLOAD= 66000 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 1.14 UNTRUSTED_RECTANGLE= 0 1037 1078 1068 UNTRUSTED_RECTANGLE= 1016 1016 1080 1083
MAXIMUM_NUMBER_OF_JOBS=3 MAXIMUM_NUMBER_OF_PROCESSORS=3
!MINUTE=0 !Maximum number of minutes to wait until data image must appears !TEST=1 !Test flag. 1,2 additional diagnostics and images
!NX=2048 NY=2048 QX=0.1024 QY=0.1024 !ADSC Q210 BINNED at NSLS X6A !NX=2084 NY=2084 QX=0.1296 QY=0.1296 !ADSC Q270 BINNED at NSLS X6A !NX=6144 NY=6144 QX=0.0513 QY=0.0513 !ADSC Q270 UNBINNED at NSLS X6A !AIR=0.001 !Air absorption coefficient of x-rays is computed by XDS by default !====================== JOB CONTROL PARAMETERS =============================== !JOB= XYCORR INIT COLSPOT IDXREF DEFPIX XPLAN INTEGRATE CORRECT !====================== GEOMETRICAL PARAMETERS =============================== ORGX=1045.0 ORGY=1049.0 ! beam position in pixels DETECTOR_DISTANCE= 200 OSCILLATION_RANGE=1.0 X-RAY_WAVELENGTH=0.980 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.90 POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 ROTATION_AXIS= 1.0 0.0 0.0
!======================= CRYSTAL PARAMETERS ================================= !SPACE_GROUP_NUMBER=0 UNIT_CELL_CONSTANTS= 100 100 100 90 90 90
! You may specify here the x,y,z components for the unit cell vectors if ! known from a previous run using the same crystal in the same orientation !UNIT_CELL_A-AXIS= !UNIT_CELL_B-AXIS= !UNIT_CELL_C-AXIS=
!Optional reindexing transformation to apply on reflection indices !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=../images/mb1_1_???.img ADSC DATA_RANGE=1 20 !Numbers of first and last data image collected BACKGROUND_RANGE=1 6 !Numbers of first and last data image for background SPOT_RANGE=1 5 !First and last data image number for finding spots SPOT_RANGE=7 18
!==================== DATA COLLECTION STRATEGY (XPLAN) ======================
!STARTING_ANGLE= 0.0 STARTING_FRAME=1 !used to define the angular origin about the rotation axis. !Default: STARTING_ANGLE= 0 at STARTING_FRAME=first data image !RESOLUTION_SHELLS=10 6 5 4 3 2 1.5 1.3 1.2 !STARTING_ANGLES_OF_SPINDLE_ROTATION= 0 180 10 !TOTAL_SPINDLE_ROTATION_RANGES=30.0 120 15 !REFERENCE_DATA_SET= CK.HKL !Name of a reference data set (optional)
!====================== INDEXING PARAMETERS ================================= !Never forget to check this, since the default 0 0 0 is almost always correct! !INDEX_ORIGIN= 0 0 0 ! used by "IDXREF" to add an index offset !Additional parameters for fine tuning that rarely need to be changed !INDEX_ERROR=0.05 INDEX_MAGNITUDE=8 INDEX_QUALITY=0.8 !SEPMIN=6.0 CLUSTER_RADIUS=3 !MAXIMUM_ERROR_OF_SPOT_POSITION=3.0
!============== 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
!================= PARAMETERS CONTROLLING REFINEMENTS ======================= !REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL !DISTANCE !REFINE(INTEGRATE)=!DISTANCE BEAM ORIENTATION CELL !AXIS !REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS
!================== 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=20.0 0.0 !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
!MINIMUM_ZETA=0.15 !Defines width of 'blind region' (XPLAN,INTEGRATE,CORRECT) !WFAC1=1.0 !This controls the number of rejected MISFITS in CORRECT;
!a larger value leads to fewer rejections.
!============== INTEGRATION AND PEAK PROFILE PARAMETERS ===================== !Specification of the peak profile parameters below overrides the automatic !determination from the data images !Suggested values are listed near the end of INTEGRATE.LP !BEAM_DIVERGENCE= 0.473 !arctan(spot diameter/DETECTOR_DISTANCE) !BEAM_DIVERGENCE_E.S.D.= 0.047 !half-width (Sigma) of BEAM_DIVERGENCE !REFLECTING_RANGE= 1.100 !for crossing the Ewald sphere on shortest route !REFLECTING_RANGE_E.S.D.= 0.169 !half-width (mosaicity) of REFLECTING_RANGE !NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=9 !used by: INTEGRATE !NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= 9 !used by: INTEGRATE !CUT=2.0 !defines the integration region for profile fitting !MINPK=75.0 !minimum required percentage of observed reflection intensity !DELPHI= 5.0!controls the number of reference profiles and scaling factors
!======= PARAMETERS CONTROLLING CORRECTION FACTORS (used by: CORRECT) ======= !MINIMUM_I/SIGMA=3.0 !minimum intensity/sigma required for scaling reflections !NBATCH=-1 !controls the number of correction factors along image numbers !REFLECTIONS/CORRECTION_FACTOR=50 !minimum #reflections/correction needed !PATCH_SHUTTER_PROBLEM=TRUE !FALSE is default !STRICT_ABSORPTION_CORRECTION=TRUE !FALSE is default !CORRECTIONS= DECAY MODULATION ABSORPTION
!=========== PARAMETERS DEFINING BACKGROUND AND PEAK PIXELS ================= !STRONG_PIXEL=3.0 !used by: COLSPOT !A 'strong' pixel to be included in a spot must exceed the background !by more than the given multiple of standard deviations. !MAXIMUM_NUMBER_OF_STRONG_PIXELS=1500000 !used by: COLSPOT !SPOT_MAXIMUM-CENTROID=3.0 !used by: COLSPOT !MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=6 !used by: COLSPOT !This allows to suppress spurious isolated pixels from entering the !spot list generated by "COLSPOT".
!NBX=3 NBY=3 !Define a rectangle of size (2*NBX+1)*(2*NBY+1) !The variation of counts within the rectangle centered at each image pixel !is used for distinguishing between background and spot pixels.
!BACKGROUND_PIXEL=6.0 !used by: COLSPOT,INTEGRATE !An image pixel does not belong to the background region if the local !pixel variation exceeds the expected variation by the given number of !standard deviations.
!SIGNAL_PIXEL=3.0 !used by: INTEGRATE !A pixel above the threshold contributes to the spot centroid
