!*****************************************************************************
! File XDS.INP  containing named arguments for running XDS (arbitrary order).
! For further explanations of the meaning of these parameters see 'xds.man'.
! Characters in a line to the right of an exclamation mark are comment.
!*****************************************************************************
!*************** Example for ADSC Q105 CCD-detector **************************
!*****************************************************************************
!
!NOTE: XDS can handle only "SMV" images of TYPE=unsigned_short.
!      Images are expected to be already corrected for spatial distortions.
!
!Standard settings for the ADSC Q105 that rarely need to be changed
!
 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 !Relative radii limiting trusted detector region
! For square detector: Relative radii is ~1.2 for half corner, 1.4 for full CCD, 
! and 1.0 for detector edge 
!
!UNTRUSTED_RECTANGLE= 570 1920  1469 2048
!File name, access, format of dark-current (non-Xray background) image
!DARK_CURRENT_IMAGE=../images/blank.tif    !hardly ever used

!MAXIMUM_NUMBER_OF_JOBS=4  !Speeds-up COLSPOT & INTEGRATE on a Linux-cluster
 MAXIMUM_NUMBER_OF_PROCESSORS=16!<33;ignored by single cpu version of xds
!MINUTE=0   !Maximum number of minutes to wait until data image must appears
	    !MINUTE>0 implies that only one processor will be used
!TEST=1     !Test flag. 1,2 additional diagnostics and images

!NX=number of fast pixels (along X); QX=length of a X-pixel (mm)
!NY=number of slow pixels (along Y); QY=length of a Y-pixel (mm)
!NX=2304 NY=2304 QX=0.0816 QY=0.0816   !ADSC Q4
!NX=2048 NY=2048 QX=0.0500 QY=0.0500   !ADSC Q105
!NX=2048 NY=2048 QX=0.1024 QY=0.1024   !ADSC Q210 
 NX=3072 NY=3072 QX=0.10259 QY=0.10259 !ADSC 315 
!
! Do not forget to define ORGX and ORGY, which are app. ORGX=NX/2, ORGY=NY/2
!
!====================== User Input ===============================
!
 JOB= ALL !XYCORR INIT COLSPOT IDXREF DEFPIX XPLAN INTEGRATE CORRECT

 ORGX=   1532.8  ORGY=   1548.2 !twotheta is 0 for Q315
!
 DETECTOR_DISTANCE= 150.00  !(mm)
!
 OSCILLATION_RANGE=0.5            !degrees (>0)
!
 X-RAY_WAVELENGTH=1.0809          !Angstroem
!
 SPACE_GROUP_NUMBER=19 !0 for unknown crystals; cell constants are ignored.
!
UNIT_CELL_CONSTANTS= 39.7   46.8   76.8  90.0  90.0  90.0   

!
 NAME_TEMPLATE_OF_DATA_FRAMES=../6/SW15-3_6_???.img  SMV DIRECT
!
 DATA_RANGE=1  720      !Numbers of first and last data image collected
!
!SPOT_RANGE=1  20      !First and last data image number for finding spots
                       !Up to 10 SPOT_RANGE= parameters can be specified
FRIEDEL'S_LAW=FALSE !Default is TRUE.
!
!===================== End of the User Input ===============================
!
!====================== JOB CONTROL PARAMETERS ===============================
!JOB= ALL !XYCORR INIT COLSPOT IDXREF DEFPIX XPLAN INTEGRATE CORRECT
! JOB= CORRECT


!====================== GEOMETRICAL PARAMETERS ===============================
!ORGX=1535.26728272313  ORGY=   1536.72944204 (from QP)
!ORGX=   1535.2673  ORGY=   1535.2673 !twotheta is 0 for Q315
!DETECTOR_DISTANCE= 350.00  !(mm)

 ROTATION_AXIS= 1.0  0.0 0.0
!OSCILLATION_RANGE=0.5            !degrees (>0)

!X-RAY_WAVELENGTH=0.9537          !Angstroem
 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0
 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam
!FRACTION_OF_POLARIZATION=0.90 !default=0.5 for unpolarized beam;0.90 at DESY;
 POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0
 AIR=0.001                     !Air absorption coefficient of x-rays


!======================= CRYSTAL PARAMETERS =================================
!SPACE_GROUP_NUMBER=0  !0 for unknown crystals; cell constants are ignored.
!UNIT_CELL_CONSTANTS= 90.396 90.396 45.466    90 90 120

!Optional reindexing transformation to apply on reflection indices
!REIDX= 0  1  1  0  0 -1  0  0  1  0  0  0 


!==================== DATA COLLECTION STRATEGY (XPLAN) ======================
!                       !!! Warning !!!
! If you processed your data for a crystal with unknown cell constants and
! space group symmetry, XPLAN will report the results for space group P1.

!FRIEDEL'S_LAW=FALSE !Default is TRUE.

!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)


!==================== SELECTION OF DATA IMAGES ==============================
!Generic file name, access, and format of data images
!NAME_TEMPLATE_OF_DATA_FRAMES=./images/mf3_1_E1_???.img  SMV DIRECT

!DATA_RANGE=1  9      !Numbers of first and last data image collected

 BACKGROUND_RANGE=1 6  !Numbers of first and last data image for background

!SPOT_RANGE=1  20      !First and last data image number for finding spots
		       !Up to 10 SPOT_RANGE= parameters can be specified


!====================== 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


!================== 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=30.0 1.37 !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

!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

!PATCH_SHUTTER_PROBLEM=TRUE         !FALSE is default
!STRICT_ABSORPTION_CORRECTION=FALSE !TRUE  is default


!=========== 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


!================= PARAMETERS CONTROLLING REFINEMENTS =======================
!REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL !DISTANCE
!REFINE(INTEGRATE)=!DISTANCE BEAM ORIENTATION CELL !AXIS
!REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS