Changes

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.

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 ==

# 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;  

# 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.

#

#

# 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)"

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"

elif [ "$DET" == "pilatus" ]; then

elif [ "$DET" == "pilatus" ]; then

   DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048576  !PILATUS 6M"

   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

   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

       # 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}'`

       # find ORGX and ORGY:

       # find ORGX and ORGY:

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

REFINE(INTEGRATE)=CELL BEAM ORIENTATION ! AXIS DISTANCE  

REFINE(INTEGRATE)=CELL BEAM ORIENTATION ! AXIS DISTANCE