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373 bytes added ,  12:20, 28 November 2011
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This script generates XDS.INP based on a list of frame names supplied on the commandline. It currently works for MarCCD, ADSC and Pilatus 6M detectors; since this is just a bash script, extension to other detectors is very easy.
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This script generates XDS.INP based on a list of frame names supplied on the commandline. It currently works for MarCCD, ADSC and Pilatus detectors; since this is just a bash script, extension to other detectors is very easy.
    
== Usage ==
 
== Usage ==
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# purpose: generate XDS.INP
 
# purpose: generate XDS.INP
 
#
 
#
# tested with some datasets from ALS, SSRL, SLS, ESRF and BESSY; only MARCCD, ADSC/SMV, PILATUS 6M detectors;  
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# tested with some datasets from ALS, SSRL, SLS, ESRF and BESSY; only MARCCD, ADSC/SMV, PILATUS detectors;  
 
# for other detectors, values marked with XXX must be manually filled in.
 
# for other detectors, values marked with XXX must be manually filled in.
 
#
 
#
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# revision 0.19 . KD 6/2011 - bugfix for 0.18
 
# revision 0.19 . KD 6/2011 - bugfix for 0.18
 
# revision 0.20 . KD 7/2011 - redirect stderr of /bin/ls to /dev/null
 
# revision 0.20 . KD 7/2011 - redirect stderr of /bin/ls to /dev/null
REVISION="0.20 (15-Jul-2011)"
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# revision 0.21 . KD 11/2011 - SEPMIN, CLUSTER_RADIUS hints; read NX NY from header (for Pilatus 2M)
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REVISION="0.21 (15-Jul-2011)"
 
#
 
#
 
# usage: e.g. generate_XDS.INP "frms/mydata_1_???.img"
 
# usage: e.g. generate_XDS.INP "frms/mydata_1_???.img"
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elif [ "$DET" == "pilatus" ]; then
 
elif [ "$DET" == "pilatus" ]; then
   DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048576  !PILATUS 6M"
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   DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048576  !PILATUS"
 
   SENSOR_THICKNESS=0.32
 
   SENSOR_THICKNESS=0.32
   NX=2463 NY=2527 QX=0.172 QY=0.172
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   QX=0.172 QY=0.172
 
   echo Data from a Pilatus detector
 
   echo Data from a Pilatus detector
 
   sed s/#// tmp2 > tmp1
 
   sed s/#// tmp2 > tmp1
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       # find X_RAY_WAVELENGTH:
 
       # find X_RAY_WAVELENGTH:
 
       X_RAY_WAVELENGTH=`grep Wavelength tmp2 | sed -e s/Wavelength// -e s/A// | awk '{print $1}'`
 
       X_RAY_WAVELENGTH=`grep Wavelength tmp2 | sed -e s/Wavelength// -e s/A// | awk '{print $1}'`
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      # find NX and NY; 2463/2527 is 6M, 1475/1679 is 2M
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      NX=`grep X-Binary-Size-Fastest-Dimension tmp2 | awk '{print $2}'`
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      NY=`grep X-Binary-Size-Second-Dimension tmp2 | awk '{print $2}'`
    
       # find ORGX and ORGY:
 
       # find ORGX and ORGY:
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STRONG_PIXEL=6          ! COLSPOT: only use strong reflections (default is 3)
 
STRONG_PIXEL=6          ! COLSPOT: only use strong reflections (default is 3)
 
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high
 
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high
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! close spots: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3, e.g. to 4 and 2
 
REFINE(INTEGRATE)=CELL BEAM ORIENTATION ! AXIS DISTANCE  
 
REFINE(INTEGRATE)=CELL BEAM ORIENTATION ! AXIS DISTANCE  
  
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