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Generate XDS.INP: Difference between revisions
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rev 0.58
(rev 0.58) |
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# revision 0.56 . Keitaro 12/2015 show error message when user's input didn't match any files | # revision 0.56 . Keitaro 12/2015 show error message when user's input didn't match any files | ||
# revision 0.57 . KD 12/2015 start to take care of vertical ROTATION_AXIS at Diamond I24 - for now only introduce comment | # revision 0.57 . KD 12/2015 start to take care of vertical ROTATION_AXIS at Diamond I24 - for now only introduce comment | ||
REVISION="0. | # revision 0.58 . Keitaro 01/2016 fix for dTREK image: take 'rotation axis' information from header | ||
REVISION="0.58 (18-Jan-2016)" | |||
# | # | ||
# usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | # usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | ||
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head -n1 tmp2 | grep -q "^RAXIS" && DET=raxis | head -n1 tmp2 | grep -q "^RAXIS" && DET=raxis | ||
head -n1 tmp2 | grep -q "^R-AXIS" && DET=raxis | head -n1 tmp2 | grep -q "^R-AXIS" && DET=raxis | ||
grep -q "^SOURCE_WAVELENGTH=1" tmp2 && DET=dtrek | grep -q "^SOURCE_WAVELENGTH= *1" tmp2 && DET=dtrek | ||
grep -q mar345 tmp2 && DET=MAR345 | grep -q mar345 tmp2 && DET=MAR345 | ||
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DETECTOR="SATURN MINIMUM_VALID_PIXEL_VALUE=1" | DETECTOR="SATURN MINIMUM_VALID_PIXEL_VALUE=1" | ||
dtrek_det="saturn" | dtrek_det="saturn" | ||
# Find rotation axis. Warning: currently not support flipping (det(tmpmat)<0) | |||
# I'm not sure this method is really valid - but at least mosflm seems to read this to determine rotation axis. | |||
tmpmat=(`grep ${dname}SPATIAL_DISTORTION_VECTORS= tmp2 | tail -1 | sed -e "s/.*=//"`) | |||
rotx=`echo "scale=6; -1.0*${tmpmat[0]}" | bc -l` | |||
roty=`echo "scale=6; -1.0*${tmpmat[1]}" | bc -l` | |||
dtrek_rotation_axis="$rotx $roty 0" | |||
if [ `echo "(${tmpmat[0]}*${tmpmat[3]}-(${tmpmat[1]}*${tmpmat[2]}))/1"|bc` -lt 0 ]; then | |||
echo "" | |||
echo "WARNING!! not-supported SPATIAL_DISTORTION_VECTORS header detected." | |||
echo "Please report this to XDSwiki author." | |||
echo "" | |||
fi | |||
else # should be RX_ | else # should be RX_ | ||
DETECTOR="RAXIS MINIMUM_VALID_PIXEL_VALUE=0" | DETECTOR="RAXIS MINIMUM_VALID_PIXEL_VALUE=0" | ||
dtrek_det="raxis" | dtrek_det="raxis" | ||
fi | fi | ||
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# find DETECTOR_DISTANCE | # find DETECTOR_DISTANCE | ||
GONIO_NAMES=(`grep ${dname}GONIO_NAMES tmp2 | tail -1 | sed s/.*_GONIO_NAMES=//`) | GONIO_NAMES=(`grep ${dname}GONIO_NAMES= tmp2 | tail -1 | sed s/.*_GONIO_NAMES=//`) | ||
GONIO_VALUES=(`grep ${dname}GONIO_VALUES tmp2 | tail -1 | sed s/.*_GONIO_VALUES=//`) | GONIO_VALUES=(`grep ${dname}GONIO_VALUES= tmp2 | tail -1 | sed s/.*_GONIO_VALUES=//`) | ||
GONIO_UNITS=(`grep ${dname}GONIO_UNITS tmp2 | tail -1 | sed s/.*_GONIO_UNITS=//`) | GONIO_UNITS=(`grep ${dname}GONIO_UNITS= tmp2 | tail -1 | sed s/.*_GONIO_UNITS=//`) | ||
for i in `seq 1 ${#GONIO_NAMES[*]}` | for i in `seq 1 ${#GONIO_NAMES[*]}` | ||
do | do | ||
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ROTATION=(`grep "^ROTATION=" tmp2 | tail -1 | sed s/ROTATION=//`) | ROTATION=(`grep "^ROTATION=" tmp2 | tail -1 | sed s/ROTATION=//`) | ||
OSCILLATION_RANGE=${ROTATION[2]} | OSCILLATION_RANGE=${ROTATION[2]} | ||
elif [ "$DET" == "MAR345" ]; then | elif [ "$DET" == "MAR345" ]; then | ||
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eof | eof | ||
else | else | ||
if [ "$REVERSE_PHI" == "no" ]; then | if [ "$dtrek_rotation_axis" != "" ]; then | ||
echo "ROTATION_AXIS= $dtrek_rotation_axis" >> XDS.INP | |||
elif [ "$REVERSE_PHI" == "no" ]; then | |||
echo 'ROTATION_AXIS=1 0 0 ! Australian Synchrotron, SERCAT ID-22 (?), APS 19-ID (?), ESRF BM30A, SPring-8, SSRF BL17U need -1 0 0. Diamond ID24 needs 0 -1 0' >> XDS.INP | echo 'ROTATION_AXIS=1 0 0 ! Australian Synchrotron, SERCAT ID-22 (?), APS 19-ID (?), ESRF BM30A, SPring-8, SSRF BL17U need -1 0 0. Diamond ID24 needs 0 -1 0' >> XDS.INP | ||
else | else | ||