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# purpose: generate XDS.INP
# purpose: generate XDS.INP
# revision 0.03 . Kay Diederichs 2/2010
# revision 0.03 . Kay Diederichs 2/2010
# revision 0.04 . Kay Diederichs 4/2010 - include alternative ORGX, ORGY calc for ADSC
# revision 0.04 . Kay Diederichs 4/2010 - include alternative ORGX, ORGY calculations for ADSC
# tested with own and some JCSG datasets; only MARCCD, ADSC/SMV, PILATUS detectors; for other detectors, values must be manually filled in.
# tested with some datasets from ALS, SSRL, SLS and ESRF; only MARCCD, ADSC/SMV, PILATUS detectors; for other detectors, values must be manually filled in.
#
#
# usage: e.g. generate_XDS.INP.rc "frms/mydata_1_???.img"
# usage: e.g. generate_XDS.INP.rc "frms/mydata_1_???.img"
#
#
# known problems:
# known problems:
# - for ADSC detectors, the ORGX and ORGY values are inaccurate; the "imgheader" program that I have delivers better values, but I don't know how and why.
# - for ADSC detectors, there are at least three ways to obtain ORGX and ORGY values from the header (see below);
# the "imgheader" program that I have delivers better values, but I don't know how and why.
#
#
# notes for debugging of the script:
# notes for debugging of the script:
DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000"
DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000"
echo this is an ADSC detector. there are at least two possibilites for obtaining ORGX, ORGY from the header ...
echo this is an ADSC detector. Obtaining ORGX, ORGY from the header depends on beamline setup.
strings `head -1 tmp1` | sed s/\;// > tmp2
strings `head -1 tmp1` | sed s/\;// > tmp2
NX=`grep SIZE1 tmp2 | tail -1 | sed s/SIZE1=//`
NX=`grep SIZE1 tmp2 | tail -1 | sed s/SIZE1=//`
QX=`grep PIXEL_SIZE tmp2 | sed s/PIXEL_SIZE=//`
QX=`grep PIXEL_SIZE tmp2 | sed s/PIXEL_SIZE=//`
BEAM_CENTER_X=`grep BEAM_CENTER_X tmp2 | sed s/BEAM_CENTER_X=//`
BEAM_CENTER_Y=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//`
# fix 2010-04-26 - tell user about possible ORGX, ORGY alternatives -
# fix 2010-04-26 - tell user about possible ORGX, ORGY alternatives -
# according to Ingo Korndörfer, at ESRF and ... (pls fill in!) the following should be used:
# at ESRF and ... (pls fill in!) the following should be used:
ORGX=`echo "scale=1; $ORGY/$QX" | bc -l `
ORGX=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l `
ORGY=`echo "scale=1; $ORGX/$QX" | bc -l `
ORGY=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l `
echo ATTENTION: at ESRF BLs use: ORGX=$ORGX ORGY=$ORGY (try these in XDS.INP !)
echo ATTENTION: at ESRF BLs use: ORGX=$ORGX ORGY=$ORGY
# whereas this alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2 and 5.0.3
# this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ...
ORGX=`echo "scale=1; $ORGX/$QX" | bc -l `
ORGX=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l `
ORGY=`echo "scale=1; $NX-$ORGY/$QX" | bc -l `
ORGY=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l `
# the latter alternative is written into the generated XDS.INP
echo ATTENTION: at e.g. ALS 5.0.3 use: ORGX=$ORGX ORGY=$ORGY
# this 3rd alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2, ...
ORGX=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l `
ORGY=`echo "scale=1; $NX-$BEAM_CENTER_Y/$QX" | bc -l `
echo ATTENTION: at e.g. ALS 8.2.2 use: ORGX=$ORGX ORGY=$ORGY - this is now written to XDS.INP
# the latter alternative is written into the generated XDS.INP ! You have to correct this manually in XDS.INP, or adjust this script.
# find DETECTOR_DISTANCE and OSCILLATION_RANGE:
# find DETECTOR_DISTANCE and OSCILLATION_RANGE:
DETECTOR_DISTANCE=`grep DISTANCE tmp2 | sed s/DISTANCE=//`
DETECTOR_DISTANCE=`grep DISTANCE tmp2 | sed s/DISTANCE=//`