!*********************************************************************************!  
JOB= ALL
!JOB= INTEGRATE CORRECT
!JOB= XYCORR INIT COLSPOT IDXREF DEFPIX XPLAN INTEGRATE CORRECT
!JOB= XYCORR INIT COLSPOT IDXREF
!JOB= CORRECT
!====================== GEOMETRICAL PARAMETERS ===============================
ORGX=1234.0  ORGY=1254.0
DETECTOR_DISTANCE= 250.0
OSCILLATION_RANGE=0.50
X-RAY_WAVELENGTH=1.0000
!======================= CRYSTAL PARAMETERS =================================
!SPACE_GROUP_NUMBER=0   ! unknown crystals
!SPACE_GROUP_NUMBER=5    ! bc1
!UNIT_CELL_CONSTANTS= 213.56   164.26   148.38  90.000 117.959  90.000
!SPACE_GROUP_NUMBER=155 ! complex1
!UNIT_CELL_CONSTANTS= 319.5 319.5 820.3 90 90 120
!SPACE_GROUP_NUMBER=199 ! insulin
!UNIT_CELL_CONSTANTS= 77.7 77.7 77.7 90 90 90
SPACE_GROUP_NUMBER=96  ! lysozyme
UNIT_CELL_CONSTANTS= 78.4 78.4 37.0 90 90 90

!==================== SELECTION OF DATA IMAGES ==============================
NAME_TEMPLATE_OF_DATA_FRAMES=../data1_0?????.cbf CBF 
DATA_RANGE=        1 360
BACKGROUND_RANGE=  2 10
BACKGROUND_RANGE=  181 190
SPOT_RANGE=        2 10

INCLUDE_RESOLUTION_RANGE=100.0 1.2 !used by DEFPIX,INTEGRATE,CORRECT

FRIEDEL'S_LAW=TRUE !Default is TRUE.

!================= PARAMETERS CONTROLLING REFINEMENTS =======================
REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL !DISTANCE
REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL !AXIS
REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS
!====================== COMPUTING PARAMETERS ==================================
MAXIMUM_NUMBER_OF_JOBS=8
MAXIMUM_NUMBER_OF_PROCESSORS=4    !<25;ignored by single cpu version of xds
!======================== DETECTOR PARAMETERS ===============================
DETECTOR=PILATUS         MINIMUM_VALID_PIXEL_VALUE=0  OVERLOAD=1048500
SENSOR_THICKNESS=0.45        !SILICON=-1.0
NX=2463 NY=2527 QX=0.172  QY=0.172  !PILATUS 6M
!AIR=0.001 !Air absorption coefficient of x-rays is computed by XDS by default
!NX=number of fast pixels (along X); QX=length of an X-pixel (mm)
!NY=number of slow pixels (along Y); QY=length of a  Y-pixel (mm)
!UNTRUSTED_RECTANGLE=   0 2464  2315 2333
!UNTRUSTED_QUADRILATERAL=565 574  1519 1552  1508 1533  566 1536
!MINIMUM_FRACTION_OF_BACKGROUND_REGION=0.01

ROTATION_AXIS= -1.0 0.0 0.0
DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0
DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 ! 0.0 cos(2theta) sin(2theta)
TRUSTED_REGION=0.0 1.41 !Relative radii limiting trusted detector region

INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0
FRACTION_OF_POLARIZATION=0.99 !default=0.5 for unpolarized beam
POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0

!====================== 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=4.0       ! default is 6 for other detectors
CLUSTER_RADIUS=2 ! default is 3 for other detectors
!MAXIMUM_ERROR_OF_SPOT_POSITION=3.0
!MAXIMUM_ERROR_OF_SPINDLE_POSITION=2.0
!MINIMUM_FRACTION_OF_INDEXED_SPOTS=0.5

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

!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=0.05 !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.
!REJECT_ALIEN=20.0 ! Automatic rejection of very strong reflections

!============== INTEGRATION AND PEAK PROFILE PARAMETERS =====================
!Specification of the peak profile parameters below overrides the automatic
!determination from the images
!Suggested values are listed near the end of INTEGRATE.LP
 BEAM_DIVERGENCE=   0.313  BEAM_DIVERGENCE_E.S.D.=   0.031   
 REFLECTING_RANGE=  1.850  REFLECTING_RANGE_E.S.D.=  0.264   

!BEAM_DIVERGENCE=   0.80         !arctan(spot diameter/DETECTOR_DISTANCE)
!BEAM_DIVERGENCE_E.S.D.=   0.080 !half-width (Sigma) of BEAM_DIVERGENCE
!REFLECTING_RANGE=  0.780 !for crossing the Ewald sphere on shortest route
!REFLECTING_RANGE_E.S.D.=  0.113 !half-width (mosaicity) of REFLECTING_RANGE

NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13!used by: INTEGRATE
!NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= 9     !used by: INTEGRATE

!DELPHI= 6.0!controls the number of reference profiles and scaling factors
!CUT=2.0    !defines the integration region for profile fitting
!MINPK=75.0 !minimum required percentage of observed reflection intensity

!======= 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
!MAXIMUM_NUMBER_OF_STRONG_PIXELS=1500000       !used by: COLSPOT
!SPOT_MAXIMUM-CENTROID=3.0                     !used by: COLSPOT
!MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3          !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

!FIXED_SCALE_FACTOR=TRUE  !Default is FALSE; used by : INIT,INTEGRATE