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Generate XDS.INP: Difference between revisions
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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 | 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 | # 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. | # revision 0.21 . KD 11/2011 - SEPMIN, CLUSTER_RADIUS hints; read NX NY from header (for Pilatus 2M) | ||
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 | DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048576 !PILATUS" | ||
SENSOR_THICKNESS=0.32 | SENSOR_THICKNESS=0.32 | ||
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}'` | ||
# find NX and NY; 2463/2527 is 6M, 1475/1679 is 2M | |||
NX=`grep X-Binary-Size-Fastest-Dimension tmp2 | awk '{print $2}'` | |||
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 | ||
! 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 | ||