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For improved interaction with [[XDSGUI]], it is advantageous to provide an ''absolute'' filename for the data files - one that starts with a slash ("/"). | For improved interaction with [[XDSGUI]], it is advantageous to provide an ''absolute'' filename for the data files - one that starts with a slash ("/"). | ||
== The script == | |||
<pre> | <pre> | ||
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# revision 1.02 . KD 11/01/2021 recognize mar555 detector as mar345 (thanks to Thomas Hauß, HZB) | # revision 1.02 . KD 11/01/2021 recognize mar555 detector as mar345 (thanks to Thomas Hauß, HZB) | ||
# revision 1.03 . Feng YU 18/7/2021 fix/expand information about Shanghai Synchrotron Radiation Facility (SSRF) | # revision 1.03 . Feng YU 18/7/2021 fix/expand information about Shanghai Synchrotron Radiation Facility (SSRF) | ||
REVISION="1. | # revision 1.04 . Zhipu Luo 13/08/2021 extract ORGX,ORGY for electron diffraction from SMV header if the wavelength value starts with 0.0 | ||
# revision 1.05 . KD specialcase extraction of number of images for BNL detectors E-32-0101 and E-18-0104 | |||
# revision 1.06 . KD fix URLs in output. Availability of Apple M1 processor dectris-neggia-Apple-arm64.so . LC_ALL=C . | |||
REVISION="1.06 (15-OCT-2021)" | |||
# | # | ||
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exit | exit | ||
fi | fi | ||
# make sure the locale does not interfere with e.g. awk calculations: | |||
LC_ALL="C";export LC_ALL | |||
# | # | ||
# defaults: | # defaults: | ||
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SEPMIN=7.0 | SEPMIN=7.0 | ||
CLUSTER_RADIUS=3.5 | CLUSTER_RADIUS=3.5 | ||
REFINE_CORRECT="CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything" | |||
dname=`echo "$1" | xargs dirname` | dname=`echo "$1" | xargs dirname` | ||
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data_last=`cut -b $pos1-$pos2 tmp1 | tail -n1 | bc` | data_last=`cut -b $pos1-$pos2 tmp1 | tail -n1 | bc` | ||
DATA_RANGE="$data_first $data_last" | DATA_RANGE="$data_first $data_last" | ||
echo DATA_RANGE=$DATA_RANGE | |||
# set SPOT_RANGE to first half of DATA_RANGE | # set SPOT_RANGE to first half of DATA_RANGE | ||
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FIRSTFRAME=`head -1 tmp1` | FIRSTFRAME=`head -1 tmp1` | ||
echo $FIRSTFRAME | grep "\.h5$" && is_h5=1 || is_h5=0 | echo $FIRSTFRAME | grep "\.h5$" && is_h5=1 || is_h5=0 | ||
# find out detector type | # find out detector type | ||
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grep -q BRUKER tmp2 && grep -q CBF tmp2 && DET=Bruker-cbf | grep -q BRUKER tmp2 && grep -q CBF tmp2 && DET=Bruker-cbf | ||
grep -q CMOS1 tmp2 && DET=adsc-CMOS1 | grep -q CMOS1 tmp2 && DET=adsc-CMOS1 | ||
grep -q MARCONTROL tmp2 && DET=OLDMAR | grep -q MARCONTROL tmp2 && DET=OLDMAR | ||
grep -q "WAVELENGTH=0.0" tmp2 && DET=experimental-ED | |||
else | else | ||
h5dump -d "/entry/instrument/detector/description" $FIRSTFRAME | grep -i Eiger > /dev/null && DET=eiger | h5dump -d "/entry/instrument/detector/description" $FIRSTFRAME | grep -i Eiger > /dev/null && DET=eiger | ||
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DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=/-/` | DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=/-/` | ||
OSCILLATION_RANGE=`grep OMEGA_DELTA tmp2 | sed s/OMEGA_DELTA=//` | OSCILLATION_RANGE=`grep OMEGA_DELTA tmp2 | sed s/OMEGA_DELTA=//` | ||
DIRECTION_OF_DETECTOR_X_AXIS="-1 0 0" | DIRECTION_OF_DETECTOR_X_AXIS="-1 0 0" | ||
elif [ "$DET" == "experimental-ED" ]; then | |||
DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000 ! OVERLOAD is really unknown " | |||
echo --- Electron diffraction data in SMV format! | |||
SENSOR_THICKNESS=0.01 | |||
sed s/\;// tmp2 > tmp1 | |||
mv tmp1 tmp2 | |||
X_RAY_WAVELENGTH=`grep WAVELENGTH tmp2 | head -1 | sed s/WAVELENGTH=//` | |||
NX=`grep SIZE1 tmp2 | tail -1 | sed s/SIZE1=//` | |||
QX=`grep PIXEL_SIZE tmp2 | sed s/PIXEL_SIZE=//` | |||
NY=`grep SIZE2 tmp2 | tail -1 | sed s/SIZE2=//` | |||
QY=$QX | |||
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=//` | |||
QXY=`echo "scale=1; $QX*($BEAM_CENTER_X+$BEAM_CENTER_Y)" | bc -l` | |||
if [ "$QXY" "<" "$BEAM_CENTER_X" ] ; then | |||
ORGX=`echo "scale=2; $BEAM_CENTER_Y/$QX" | bc -l` | |||
ORGY=`echo "scale=2; $BEAM_CENTER_X/$QX" | bc -l` | |||
else | |||
ORGX=`echo "scale=2; $BEAM_CENTER_X/1" | bc -l` | |||
ORGY=`echo "scale=2; $BEAM_CENTER_Y/1" | bc -l` | |||
fi | |||
DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=//` | |||
OSCILLATION_RANGE=`grep OSC_RANGE tmp2 | sed s/OSC_RANGE=//` | |||
STARTING_ANGLE=`grep OSC_START tmp2 | sed s/OSC_START=//` | |||
echo --- For TIMEPIX detector, please fix ROTATION_AXIS yourself! | |||
DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | |||
REFINE_CORRECT="ORIENTATION CELL AXIS BEAM ! for ED, no POSITION when CELL is refined" | |||
elif [ "$DET" == "pilatus" ]; then | elif [ "$DET" == "pilatus" ]; then | ||
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elif [ "$DET" == "eiger" ]; then | elif [ "$DET" == "eiger" ]; then | ||
nframes=`h5dump -d "/entry/instrument/detector/detectorSpecific/nimages" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
DATA_RANGE="1 $nframes" | |||
SPOT_RANGE="1 `echo "scale=0; if (${nframes}<2) 1; if (${nframes}>1) ${nframes}/2"|bc -l`" | |||
# find out if HDF5 from Diamond (DLS=1) or Dectris (DLS=0) | # find out if HDF5 from Diamond (DLS=1) or Dectris (DLS=0) | ||
DLS=0 | DLS=0 | ||
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echo "SSRF BL02U1 (Eiger2 S 9M) with horizontal rotation axis" | echo "SSRF BL02U1 (Eiger2 S 9M) with horizontal rotation axis" | ||
fi | fi | ||
fi | |||
# revision 1.05 specialcase nframes for Eiger detectors at BNL | |||
if [ "$SN" == "E-18-0121" -o "$SN" == "E-32-0101" ]; then | |||
echo specialcase nframes for Eiger detectors at BNL: | |||
nframes=`h5dump -A -g "/entry/data" $FIRSTFRAME | grep "DATASPACE SIMPLE" | sed -e "s/,.*//" | awk '{a+=$5}END{print a}'` | |||
DATA_RANGE="1 $nframes" | |||
SPOT_RANGE="1 `echo "scale=0; if (${nframes}<2) 1; if (${nframes}>1) ${nframes}/2"|bc -l`" | |||
fi | fi | ||
fi | fi | ||
echo DATA_RANGE=$DATA_RANGE | |||
DETECTOR="EIGER MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= $OVERLOAD" | DETECTOR="EIGER MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= $OVERLOAD" | ||
QX=`h5dump -d "/entry/instrument/detector/x_pixel_size" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | QX=`h5dump -d "/entry/instrument/detector/x_pixel_size" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | ||
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! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! add POSITION if high resolution, or DETECTOR_DISTANCE inaccurate | REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! add POSITION if high resolution, or DETECTOR_DISTANCE inaccurate | ||
REFINE(INTEGRATE)= POSITION BEAM ORIENTATION ! AXIS CELL . If 1.5A or higher it is ok to refine CELL | REFINE(INTEGRATE)= POSITION BEAM ORIENTATION ! AXIS CELL . If 1.5A or higher it is ok to refine CELL (unless electron diffraction) | ||
REFINE(CORRECT)= $REFINE_CORRECT | |||
! parameters specifically for this detector and beamline: | ! parameters specifically for this detector and beamline: | ||
DETECTOR= $DETECTOR | DETECTOR= $DETECTOR | ||
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if [ -e /usr/local/lib64/dectris-neggia.so ]; then | if [ -e /usr/local/lib64/dectris-neggia.so ]; then | ||
echo LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | echo LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | ||
echo LIB= line was written to XDS.INP | echo LIB= line was written to XDS.INP . For Apple ARM64 processors, you must modify the name. | ||
else | else | ||
echo !LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | echo !LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | ||
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fi | fi | ||
echo XDS.INP is ready for use. The file has only the most important keywords. | echo XDS.INP is ready for use. The file has only the most important keywords. | ||
echo Full documentation, including complete detector templates, | echo Full documentation, including complete detector templates, at xds.mr.mpg.de . | ||
echo | echo More documentation in strucbio.biologie.uni-konstanz.de/xdswiki/index.php . | ||
echo After running xds, inspect | echo After running xds, inspect at least the agreement of predicted and observed | ||
echo spots in FRAME.cbf! | |||
rm -f tmp1 tmp2 | rm -f tmp1 tmp2 | ||