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(→The script: KD 27.4.22 always print out detector serial number) |
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XDS [http://strucbio.biologie.uni-konstanz.de/~dikay/XDS_html_doc/html_doc/xds_parameters.html#NAME_TEMPLATE_OF_DATA_FRAMES= supports] bzip2-ed frames. Thus, when specifying the frame name parameter of the script, you should leave out any .bz2 extension. | XDS [http://strucbio.biologie.uni-konstanz.de/~dikay/XDS_html_doc/html_doc/xds_parameters.html#NAME_TEMPLATE_OF_DATA_FRAMES= supports] bzip2-ed frames. Thus, when specifying the frame name parameter of the script, you should leave out any .bz2 extension. | ||
For improved interaction with [[XDSGUI]], it is advantageous to | 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 == | == The script == | ||
<pre> | <pre> | ||
#!/bin/bash | #!/bin/bash | ||
# purpose: generate XDS.INP | # purpose: generate XDS.INP | ||
Line 52: | Line 53: | ||
# revision 0.35 . KD 6/2013 - reduce 7000 to 6000 for shadow detection; insert comment about *_RESOLUTION_RANGE lines | # revision 0.35 . KD 6/2013 - reduce 7000 to 6000 for shadow detection; insert comment about *_RESOLUTION_RANGE lines | ||
# revision 0.36 . KD 6/2013 - insert NUMBER_OF_PROFILE_GRID* lines for Pilatus (suggested by C.Vonrhein) | # revision 0.36 . KD 6/2013 - insert NUMBER_OF_PROFILE_GRID* lines for Pilatus (suggested by C.Vonrhein) | ||
# revision 0.37 . Keitaro 10/2013 - fix for MX225HS detector on SPring-8 BL32XU (Ignore case when matching marccd in header); | # revision 0.37 . Keitaro 10/2013 - fix for MX225HS detector on SPring-8 BL32XU (Ignore case when matching marccd in header); see also rev-0.39 | ||
# revision 0.38 . KD 2/2014 - change defaults for REFINE(IDXREF) and REFINE(INTEGRATE) such that more stable results are obtained for difficult datasets | # revision 0.38 . KD 2/2014 - change defaults for REFINE(IDXREF) and REFINE(INTEGRATE) such that more stable results are obtained for difficult datasets | ||
# revision 0.39 . Keitaro 4/2014 - automatically set ROTATION_AXIS=-1 0 0 for MX225HS at SPring-8 BL32XU. | # revision 0.39 . Keitaro 4/2014 - automatically set ROTATION_AXIS=-1 0 0 for MX225HS at SPring-8 BL32XU. | ||
Line 74: | Line 75: | ||
# 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 0.58 . Keitaro 01/2016 fix for dTREK image: take 'rotation axis' information from header | # revision 0.58 . Keitaro 01/2016 fix for dTREK image: take 'rotation axis' information from header | ||
# revision 0.59 . KD 04/04/2016 check for ADSC detector _after_ | # revision 0.59 . KD 04/04/2016 check for ADSC detector _after_ dtrek detector, to correct wrong choice for https://zenodo.org/record/45756 | ||
# revision 0.60 . KD 04/04/2016 ADSC detector SN=458 at APS 19-ID has reverse phi (https://zenodo.org/record/45756) | # revision 0.60 . KD 04/04/2016 ADSC detector SN=458 at APS 19-ID has reverse phi (https://zenodo.org/record/45756) | ||
# revision 0.61 . Keitaro 10/04/2016 Add Eiger hdf5 support (may be incomplete; UNTRUSTED_RECTANGLE=s not set) NEED h5dump. | # revision 0.61 . Keitaro 10/04/2016 Add Eiger hdf5 support (may be incomplete; UNTRUSTED_RECTANGLE=s not set) NEED h5dump. | ||
Line 85: | Line 86: | ||
# revision 0.68 . KD 24/10/2016 add -H option (follow symlinks) to "find" command (thanks to Jan Gebauer!) | # revision 0.68 . KD 24/10/2016 add -H option (follow symlinks) to "find" command (thanks to Jan Gebauer!) | ||
# revision 0.69 . KD 04/11/2016 add CMOS-1 MBC Detector at ALS 4.2.2 | # revision 0.69 . KD 04/11/2016 add CMOS-1 MBC Detector at ALS 4.2.2 | ||
# revision 0.70beta . KD 08/12/2016 ROTATION_AXIS=0 -1 0 at Diamond I24; depending on CBF header | |||
# revision 0.70 . KD 12/01/2017 remove error message if h5dump does not find /entry/sample/transformations/omega/vector | |||
# revision 0.71 . KD 27/02/2017 implement rule for S/N 916 @ APS 24_ID_E | |||
# revision 0.72 . KD 8/03/2017 fix nframes lookup in Eiger master file | |||
# revision 0.73 . KD 18/05/2017 for Andrey Nascimento: add Pilatus 2M S/N 24-0109 with ROTATION_AXIS=-1 0 0 | |||
# revision 0.74 . Keitaro 02/08/2017 Add PILATUS3 6M, S/N 60-0127 at CHESS F1 with ROTATION_AXIS=-1 0 0 | |||
# revision 0.75 . KD 30/08/2017 reversed ORGX and ORGY for marCCD @ BM14 (Indian beamline @ ESRF) | |||
# revision 0.76 . KD 4/09/2017 include POSITION into REFINE(IDXREF) because latest XDS is more robust. Add comments to keywords. | |||
# revision 0.77 . KD 19/12/2017 obtain QX QY from CBF header. | |||
# revision 0.78 . KD 21/12/2017 if possible and sensible, provide LIB= line with hardcoded /usr/local/lib64/dectris-neggia.so . | |||
# revision 0.79 . KD 16/01/2018 read OVERLOAD from Pilatus miniCBF header instead of fixing at 1048576 | |||
# revision 0.80 . KD 13/02/2018 remove DISTANCE keyword from REFINE() list; remove POSITION from REFINE(IDXREF) | |||
# revision 0.81 . KD 21/02/2018 when encountering CBF files from Eiger (ESRF), treat as Pilatus detector | |||
# revision 0.82 . KD 01/03/2018 STARTING_ANGLE for MarCCD/Pilatus/PHOTON, enabling to use dials.rs_mapper with spot2pdb. | |||
# revision 0.83 . KD 25/06/2018 for ADSC detector #458 at APS BM19, revert the definition of ROTATION_AXIS=-1 0 0. See "Beamline notes" in this wiki. | |||
# revision 0.84 . KD 10/10/2018 implement Pilatus detector with d*TREK header | |||
# revision 0.85 . Jie Nan 09/01/2019 STARTING_ANGLE for Eiger | |||
# revision 0.86 . Keitaro 03/05/2019 Add PILATUS3 6M, S/N 60-0123 at SSRF BL18U-1 with ROTATION_AXIS=-1 0 0 | |||
# revision 0.87 . KD 12/10/2019 Add PILATUS XXX, S/N XX-XXX at SSRF BL19U1 and MarCCD detector #43 at BL17B1 with ROTATION_AXIS=-1 0 0 | |||
# revision 0.88 . KD 16/10/2019 fixes for SSRF, add "-maxdepth 1" to "find -H ..." | |||
# revision 0.89 . KD 21/10/2019 add ADSC S/N 905 at ALS 8.2.1, S/N 928 at Australian Synchrotron MX2 beamline; final SSRF fixes | |||
# revision 0.90 . KD 25/10/2019 add OLDMAR detector type. Tested w/ SBGrid data set 6. Anomalous signal may have wrong hand! | |||
# revision 0.91 . KD 16/01/2020 Allow negative starting angle for Eiger (found -33 at SLS !). | |||
# revision 0.92 . KD 27/02/2020 read *_master.h5 from Diamond Light Source | |||
# revision 0.93 . KD 13/03/2020 print out 2theta for MarCCD (DETECTOR_*_AXIS can be derived from this) | |||
# revision 0.94 . KD 16/03/2020 bugfix for Bruker-cbf to make bc accept e.g. 3.1e-005 by using awk printf "%.5f" instead of awk print | |||
# revision 0.95 . KD 29/07/2020 fix DLS Eiger HDF5 variant OSCILLATION_RANGE, STARTING_ANGLE. Attention: DLS Eiger variant needs h5dump 1.10 for OVERLOAD! | |||
# revision 0.96 . KD 03/10/2020 make script echo detector serial number if inverted ROTATION_AXIS is detected. | |||
# revision 0.97 . KD 19/10/2020 add UNTRUSTED_RECTANGLEs for Eiger2 (which has a few pixels less than Eiger (thanks to Andreas Förster) | |||
# revision 0.98 . Thomas Hauß (HZB) 06/11/2020 switch Python print syntax to Python3 | |||
# revision 0.99 . Aaron Finke (CHESS) 07/11/2020 add ROTATION_AXIS=-1 0 0 for EIGER2 16M detector at MX beamline ID7B2 (CHESS) | |||
# revision 1.00 . Gleb Bourenkov 10/11/2020 add ROTATION_AXIS=0 -1 0 for beamline P14 (EMBL Hamburg) detectors Eiger 16M S/N E-32-0107; previously Eiger 4M S/N E-08-0107 and PILATUS 6M-F, S/N 60-0115-F | |||
# revision 1.01 . KD 07/12/2020 ROTATION_AXIS=0 -1 0 for Pilatus3 2M, S/N 24-0118 at ID23-2 (http://www.globalphasing.com/autoproc/wiki/index.cgi?BeamlineSettings) | |||
# 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 1.04 . 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 1.07 . KD, Thomas Hauß, Gleb Bourenkov 25/10/2021. Detector moved from Petra P14 to P13 | |||
# revision 1.08 . KD, Thomas Hauß, Feng Yu 7/11/2021 fix TZ in timestamps for SSRF detectors | |||
# revision 1.09 . KD, Feng Yu 7/11/2021 fix detector number BNL E-18-0121 to be E-18-0104 | |||
# revision 1.10 . KD NeXus header for Eiger | |||
# revision 1.11 . KD / Helena Taberman ROTATION_AXIS=-1 0 0 for Eiger .cbf data from Petra P14 | |||
# revision 1.12 . KD / Helena Taberman correct rev 1.11 to be 0 -1 0 | |||
REVISION="1.12 (25-MAR-2022)" | |||
# | # | ||
Line 93: | Line 138: | ||
# | # | ||
# known problems: | # known problems: | ||
# revision 1.10 . KD implement NeXus for Eiger | |||
# - for ADSC detectors, there are at least three ways to obtain ORGX and ORGY values from the header (see below); | # - for ADSC detectors, there are at least three ways to obtain ORGX and ORGY values from the header (see below); | ||
# - the same might be a problem for MAR headers, too (not sure about this) | # - the same might be a problem for MAR headers, too (not sure about this) | ||
# - on Mac OS X, Xcode (from | # - on Mac OS X, the Xcode command line tools (from https://developer.apple.com/download/more/) are needed. | ||
# | # | ||
# notes for debugging of the script: | # notes for debugging of the script: | ||
# - add the - | # - add the -x option to #!/bin/bash in first line, to see where an error occurs | ||
# - comment out the removal of tmp1 and tmp2 in the last line | # - comment out the removal of tmp1 and tmp2 in the last line | ||
# | # | ||
Line 109: | Line 155: | ||
exit | exit | ||
fi | fi | ||
# make sure the locale does not interfere with e.g. awk calculations: | |||
LC_ALL="C";export LC_ALL | |||
# | # | ||
# defaults: | # defaults: | ||
# | # | ||
# conversion radian / degrees: | |||
DEGTOR=57.2957795 | |||
DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX" | DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX" | ||
REVERSE_PHI="no" | REVERSE_PHI="no" | ||
Line 129: | Line 180: | ||
# default DIRECTION_OF_DETECTOR_X-AXIS | # default DIRECTION_OF_DETECTOR_X-AXIS | ||
DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | ||
# default DIRECTION_OF_DETECTOR_Y-AXIS | |||
DIRECTION_OF_DETECTOR_Y_AXIS="0 1 0" | |||
# default FRACTION_OF_POLARIZATION | # default FRACTION_OF_POLARIZATION | ||
pol_frac=0.98 | pol_frac=0.98 | ||
STARTING_ANGLE=0 | |||
dtrek_det="" | |||
SEPMIN=7.0 | |||
CLUSTER_RADIUS=3.5 | |||
REFINE_CORRECT="CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything" | |||
dname=`echo "$1" | xargs dirname` | dname=`echo "$1" | xargs dirname` | ||
Line 141: | Line 199: | ||
# cope with blanks in directory / file name | # cope with blanks in directory / file name | ||
IFS=$'\n' | IFS=$'\n' | ||
find -H $dname -name "$bname" -or -name "${bname}.bz2" -or -name "${bname}.gz" -or -name "${bname}.xz" | egrep -v "_00000.cbf|_000.img" | sort > tmp1 | find -H $dname -maxdepth 1 -name "$bname" -or -name "${bname}.bz2" -or -name "${bname}.gz" -or -name "${bname}.xz" | egrep -v "_00000.cbf|_000.img" | sort > tmp1 | ||
if [ ! -s tmp1 ] | if [ ! -s tmp1 ] | ||
then | then | ||
Line 160: | Line 218: | ||
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 | ||
Line 171: | Line 230: | ||
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 | ||
Line 195: | Line 246: | ||
# the reason is that FIRSTFRAME may contain a blank, which makes some commands fail | # the reason is that FIRSTFRAME may contain a blank, which makes some commands fail | ||
egrep -qi 'marccd|Corrected' tmp2 && DET=mccd | egrep -qi 'marccd|Corrected' tmp2 && DET=mccd | ||
grep -q PILATUS tmp2 && DET=pilatus | grep -q PILATUS tmp2 && DET=pilatus | ||
grep -iq Eiger tmp2 && DET=pilatus | |||
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 BEAM_CENTER_X tmp2 && DET=adsc | grep -q BEAM_CENTER_X tmp2 && DET=adsc | ||
grep -q mar345 tmp2 && DET=MAR345 | grep -q mar345 tmp2 && DET=MAR345 | ||
# rev. 1.02: in one case, mar555 data could be processed pretending it is mar345, so: | |||
grep -q mar555 tmp2 && DET=MAR345 | |||
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 "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" $FIRSTFRAME | grep -i Eiger > /dev/null && DET=eiger | ||
Line 218: | Line 274: | ||
elif [ "$DET" == "mccd" ]; then | elif [ "$DET" == "mccd" ]; then | ||
echo Data from a MarCCD detector | echo Data from a MarCCD detector | ||
# http://www.sb.fsu.edu/~xray/Manuals/marCCD165header.html has header information | |||
DETECTOR="CCDCHESS MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65500" | DETECTOR="CCDCHESS MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65500" | ||
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# Check detector serial number and recognize beamline for reversed-phi setting. | # Check detector serial number and recognize beamline for reversed-phi setting. | ||
# Known detectors for reversed-phi in SPring-8: 24: BL26B2 Mar225, 31: BL32XU MX225HE, 38: BL44XU MX225HE, 42: BL44XU MX300HE, 40: BL41XU MX225HE, 106: BL32XU MX225HS | # Known detectors for reversed-phi in SPring-8: 24: BL26B2 Mar225, 31: BL32XU MX225HE, 38: BL44XU MX225HE, 42: BL44XU MX300HE, 40: BL41XU MX225HE, 106: BL32XU MX225HS | ||
# same for SSRF: BL17B1 rayonix MX300. As on 2019-10-13, this also needs doubling of ORGX and ORGY. But the beamline staff (Wenming) wants to fix the header. | |||
REVERSEPHI_SNs=" | REVERSEPHI_SNs=" | ||
24 | 24 | ||
Line 231: | Line 289: | ||
40 | 40 | ||
42 | 42 | ||
43 | |||
106 | 106 | ||
" | " | ||
Line 237: | Line 296: | ||
if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | ||
REVERSE_PHI="yes" | REVERSE_PHI="yes" | ||
echo inverted ROTATION_AXIS since Detector Serial Number is "${DET_SN}" | |||
fi | fi | ||
Line 251: | Line 311: | ||
DETECTOR_DISTANCE=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | DETECTOR_DISTANCE=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | ||
DETECTOR_DISTANCE=`echo "scale=3; $DETECTOR_DISTANCE/1000" | bc -l` | DETECTOR_DISTANCE=`echo "scale=3; $DETECTOR_DISTANCE/1000" | bc -l` | ||
# Mar 12, 2020 KD | |||
let SKIP=1724 | |||
TWOTHETA=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | |||
TWOTHETA=`echo "scale=3; $TWOTHETA/1000" | bc -l` | |||
echo 2THETA= $TWOTHETA | |||
let SKIP=1024+256+128+256+44 | |||
STARTING_ANGLE=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | |||
STARTING_ANGLE=`echo "scale=2; $STARTING_ANGLE/1000" | bc -l ` | |||
echo STARTING_ANGLE= $STARTING_ANGLE | |||
let SKIP=1024+256+128+256+4 | let SKIP=1024+256+128+256+4 | ||
ORGX=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | ORGX=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | ||
Line 258: | Line 329: | ||
ORGY=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | ORGY=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}') | ||
ORGY=`echo "scale=2; $ORGY/1000" | bc -l ` | ORGY=`echo "scale=2; $ORGY/1000" | bc -l ` | ||
# | # fixed Aug 30, 2017 after IUCr2017 @ Hyderabad | ||
if [ "$DET_SN" == "4" ]; then | |||
TEMP=$ORGY | |||
ORGY=$ORGX | |||
ORGX=$TEMP | |||
echo reversed ORGX and ORGY for marCCD @ ESRF BM14 | |||
fi | |||
let SKIP=1024+736 | let SKIP=1024+736 | ||
Line 304: | Line 381: | ||
BEAM_CENTER_X=`grep BEAM_CENTER_X tmp2 | sed s/BEAM_CENTER_X=//` | 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=//` | BEAM_CENTER_Y=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//` | ||
COMMENT_ORGXY=" | COMMENT_ORGXY=" | ||
! Following are possible beam center interpretations for ADSC detectors" | ! Following are possible beam center interpretations for ADSC detectors" | ||
# at ESRF, PF, ALS 5.0.2 and ... (pls fill in!) the following should be used: | # at ESRF, PF, ALS 5.0.2, AS MX2 and ... (pls fill in!) the following should be used: | ||
ORGX1=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l` | ORGX1=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l` | ||
ORGY1=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l` | ORGY1=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l` | ||
echo - at ESRF, PF, APS Argonne BLs use: ORGX=$ORGX1 ORGY=$ORGY1 | echo - at ESRF, PF, ALS 8.2.1, APS Argonne BLs use: ORGX=$ORGX1 ORGY=$ORGY1 | ||
COMMENT_ORGXY="${COMMENT_ORGXY} | COMMENT_ORGXY="${COMMENT_ORGXY} | ||
! ORGX= $ORGX1 ORGY= $ORGY1 ! For ESRF, PF, APS | ! ORGX= $ORGX1 ORGY= $ORGY1 ! For ESRF, PF, APS, AS MX2 ..." | ||
# this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ... | # this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ... | ||
ORGX2=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l ` | ORGX2=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l ` | ||
Line 335: | Line 412: | ||
# Decision of beam center convention based on detector serial numbers. | # Decision of beam center convention based on detector serial numbers. | ||
DET_SN=`grep DETECTOR_SN tmp2 | sed -e "s/DETECTOR_SN=//"` | DET_SN=`grep DETECTOR_SN tmp2 | sed -e "s/DETECTOR_SN=//"` | ||
# For convention 1; Known PF detectors = 449: NW12A Q210, 472: NE3A Q270, 474: BL17A Q270, 912: BL5A Q315, 923: ALS BL5.0.2 Q315, 933: AichiSR BL2S1 Q315 | echo Detector serial number is $DET_SN | ||
# For convention 1; Known PF detectors = 449: NW12A Q210, 472: NE3A Q270, 474: BL17A Q270, 912: BL5A Q315, 923: ALS BL5.0.2 Q315, 933: AichiSR BL2S1 Q315, 916: APS 24 IDE, 928: AS MX2 | |||
ORG1_SNs=" | ORG1_SNs=" | ||
449 | 449 | ||
Line 345: | Line 423: | ||
911 | 911 | ||
446 | 446 | ||
916 | |||
905 | |||
928 | |||
" | " | ||
ORG4_SNs=" | ORG4_SNs=" | ||
Line 352: | Line 433: | ||
ORGX=$ORGX1 | ORGX=$ORGX1 | ||
ORGY=$ORGY1 | ORGY=$ORGY1 | ||
echo the following was chosen based on detector serial number: | |||
elif echo "${DET_SN}${ORG4_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | elif echo "${DET_SN}${ORG4_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | ||
ORGX=$ORGX4 | ORGX=$ORGX4 | ||
ORGY=$ORGY4 | ORGY=$ORGY4 | ||
echo the following was chosen based on detector serial number: | |||
else | else | ||
ORGX=$ORGX3 | ORGX=$ORGX3 | ||
ORGY=$ORGY3 | ORGY=$ORGY3 | ||
echo the following default was chosen because the detector serial number was not special-cased: | |||
fi | fi | ||
# Check detector serial number and recognize beamline for reversed-phi setting. | # Check detector serial number and recognize beamline for reversed-phi setting. | ||
# Known detectors for reversed-phi in SPring-8: 915: BL38B1 Q315; APS 19-ID: 458; BM30A: 924 | # Known detectors for reversed-phi in SPring-8: 915: BL38B1 Q315; APS 19-ID: 458; BM30A: 924 | ||
# 928 is at Australian Beamline MX2 | |||
# revision 0.83 of this script removes 458 from the list! | |||
REVERSEPHI_SNs=" | REVERSEPHI_SNs=" | ||
915 | 915 | ||
924 | 924 | ||
928 | |||
" | " | ||
if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | ||
REVERSE_PHI="yes" | REVERSE_PHI="yes" | ||
echo inverted ROTATION_AXIS since detector serial number is ${DET_SN} | |||
fi | fi | ||
Line 391: | Line 478: | ||
DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=/-/` | DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=/-/` | ||
OSCILLATION_RANGE=`grep OMEGA_DELTA tmp2 | sed s/OMEGA_DELTA=//` | OSCILLATION_RANGE=`grep OMEGA_DELTA tmp2 | sed s/OMEGA_DELTA=//` | ||
DETECTOR_X_AXIS="-1 0 0" | |||
elif [ "$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 | ||
echo Data from a Pilatus detector | echo Data from a Pilatus detector | ||
sed s/#// tmp2 > tmp1 | sed s/#// tmp2 > tmp1 | ||
mv tmp1 tmp2 | mv tmp1 tmp2 | ||
OVERLOAD=1048574 | |||
SEPMIN=4 | |||
CLUSTER_RADIUS=2 | |||
grep -q Count_cutoff tmp2 && OVERLOAD=`awk '/Count_cutoff/{print $2}' tmp2` | |||
DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= $OVERLOAD !PILATUS" | |||
QX=0.172 QY=0.172 | |||
# the default above guards against missing Pixel_size line in CBF header | |||
grep -q Pixel_size tmp2 && QX=`awk '/Pixel_size/{print 1000*$2}' tmp2` | |||
grep -q Pixel_size tmp2 && QY=`awk '/Pixel_size/{print 1000*$5}' tmp2` | |||
# find SENSOR_THICKNESS: | # find SENSOR_THICKNESS: | ||
SENSOR_THICKNESS=`grep thickness tmp2 | sed -e s/' | SENSOR_THICKNESS=`grep thickness tmp2 | sed -e s/'Si.* sensor, thickness'// | awk '{print $1*1000}'` | ||
# 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}'` | ||
Line 413: | Line 535: | ||
ORGY=`grep Beam_xy tmp2 | sed -e s/\(// -e s/\)// -e s/\,// | awk '{print $3}'` | ORGY=`grep Beam_xy tmp2 | sed -e s/\(// -e s/\)// -e s/\,// | awk '{print $3}'` | ||
# find DETECTOR_DISTANCE and | # find DETECTOR_DISTANCE, OSCILLATION_RANGE, and STARTING_ANGLE: | ||
DETECTOR_DISTANCE=`awk '/ | DETECTOR_DISTANCE=`awk '/Detector_distance/{print $2}' tmp2` | ||
DETECTOR_DISTANCE=`echo "$DETECTOR_DISTANCE*1000" | bc -l` | DETECTOR_DISTANCE=`echo "$DETECTOR_DISTANCE*1000" | bc -l` | ||
OSCILLATION_RANGE=`awk '/ | OSCILLATION_RANGE=`awk '/Angle_increment/{print $2}' tmp2` | ||
STARTING_ANGLE=`awk '/Start_angle/{print $2}' tmp2` | |||
echo STARTING_ANGLE= $STARTING_ANGLE | |||
# get detector serial number and check if it is included in the list | # get detector serial number and check if it is included in the list | ||
# Known detectors for reversed-phi in SPring-8: BL41XU PILATUS3 6M 60-0125 | # Known detectors for reversed-phi in SPring-8: BL41XU PILATUS3 6M 60-0125 | ||
# Known detectors for reversed-phi in APS: 19ID PILATUS3 6M 60-0132 | # Known detectors for reversed-phi in APS: 19ID PILATUS3 6M 60-0132 | ||
# Known detectors for reversed-phi at MX2 beamline (Brazilian Synchrotron National Laboratory - LNLS) | |||
# Known detectors for reversed-phi at CHESS F1 PILATUS3 6M, S/N 60-0127 | |||
# Known detectors for reversed-phi at SSRF BL18U1 (S/N 60-0123) and BL19U1 (S/N XX-XXX) (!; 2019-10-19: staff will fix this) | |||
DET_SN=`grep "Detector:" tmp2 | sed "s/^.*Detector: *//"` | DET_SN=`grep "Detector:" tmp2 | sed "s/^.*Detector: *//"` | ||
REVERSEPHI_SNs=" | REVERSEPHI_SNs=" | ||
PILATUS3 6M, S/N 60-0125 | PILATUS3 6M, S/N 60-0125 | ||
PILATUS3 6M, S/N 60-0132 | PILATUS3 6M, S/N 60-0132 | ||
PILATUS 2M, S/N 24-0109 | |||
PILATUS3 6M, S/N 60-0127 | |||
PILATUS3 6M, S/N 60-0123 | |||
" | " | ||
if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | ||
REVERSE_PHI="yes" | REVERSE_PHI="yes" | ||
echo inverted ROTATION_AXIS since detector serial number is ${DET_SN} | |||
fi | |||
if [ "$DET_SN" == "PILATUS XXX, S/N XX-XXX" ] ; then | |||
REVERSE_PHI="yes" | |||
echo inverted rotation axis at SSRF BL19U1 | |||
fi | |||
# Diamond I24: | |||
if [ "$DET_SN" == "PILATUS3 6M, S/N 60-0119" ] ; then | |||
if grep -q "Oscillation_axis X.CW +SLOW" tmp2 ; then | |||
rotation_axis="0 -1 0" | |||
echo ROTATION_AXIS="0 -1 0" at Diamond I24 | |||
fi | |||
fi | |||
# PETRA P14: raw data from Eiger are stored as CBF files so this is treated as Pilatus | |||
if [ "$DET_SN" == "Dectris Eiger 4M, E-08-0107" -o "$DET_SN" == "PILATUS 6M-F, S/N 60-0115-F" \ | |||
-o "$DET_SN" == "Dectris EIGER2 CdTe 16M, E-32-0129" ] ; then | |||
rotation_axis="0 -1 0" | |||
echo ROTATION_AXIS="0 -1 0" at PETRA P14 | |||
fi | |||
# similarly, Eiger 16M at PETRA P14 until May 22, 2021 | |||
if [ "$DET_SN" == "Dectris Eiger 16M, E-32-0107" ] ; then | |||
egrep -q '^# 2020-|^# 2021-0[1-5]|^# 2021-06-[01]|^# 2021-06-2[01]' tmp2 || isatP13=1 | |||
if [ "$isatP13" == 1 ] ; then | |||
echo using the default ROTATION_AXIS=1 0 0 at PETRA P13 | |||
else | |||
rotation_axis="0 -1 0" | |||
echo ROTATION_AXIS="0 -1 0" at PETRA P14 | |||
fi | |||
fi | |||
# ESRF ID23-2: | |||
if [ "$DET_SN" == "PILATUS3 2M, S/N 24-0118, ESRF ID23" ] ; then | |||
rotation_axis="0 -1 0" | |||
echo ROTATION_AXIS="0 -1 0" at ESRF ID23-2 | |||
fi | fi | ||
elif [ "$DET" == "eiger" ]; then | elif [ "$DET" == "eiger" ]; then | ||
OVERLOAD=`h5dump -d "/entry/instrument/detector/detectorSpecific/countrate_correction_count_cutoff" $FIRSTFRAME | awk '/\(0\):/{print $2}' ` | nframes=`h5dump -d "/entry/instrument/detector/detectorSpecific/nimages" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | ||
DETECTOR="EIGER MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= $OVERLOAD | DATA_RANGE="1 $nframes" | ||
SPOT_RANGE="1 `echo "scale=0; if (${nframes}<2) 1; if (${nframes}>1) ${nframes}/2"|bc -l`" | |||
SN=`h5dump -d "/entry/instrument/detector/detector_number" $FIRSTFRAME | awk '/\(0\): /{print $2}' | sed s/\"//g` | |||
echo detector serial number is $SN | |||
# find out if HDF5 from Diamond (DLS=1) or Dectris (DLS=0) | |||
DLS=0 | |||
OVERLOAD=`h5dump -d "/entry/instrument/detector/detectorSpecific/countrate_correction_count_cutoff" $FIRSTFRAME 2>/dev/null` || DLS=1 | |||
if [ "$DLS" == 1 ]; then | |||
echo Eiger HDF5 from Diamond | |||
# unfortunately h5dump 1.10 is required to get this right for the DLS .h5 files. This version is available at DLS but maybe not elsewhere | |||
OVERLOAD=`h5dump -d "/entry/instrument/detector/saturation_value" $FIRSTFRAME | awk '/\(0\):/{print $2}'` | |||
# v0.95: fix the next 2 lines by taking care of negative values with the \- , and stop after first "(0)" | |||
OSCILLATION_RANGE=`h5dump -d "/entry/data/omega" $FIRSTFRAME | awk '/\(0\): [\-0-9]/{print $3-$2;exit}'` | |||
STARTING_ANGLE=`h5dump -d "/entry/data/omega" $FIRSTFRAME | awk '/\(0\): [\-0-9]/{print $2;exit}' | sed -e "s/,//"` | |||
echo OSCILLATION_RANGE=$OSCILLATION_RANGE STARTING_ANGLE=$STARTING_ANGLE | |||
# rotation_axis=`h5dump -a "/entry/sample/transformations/omega/vector" $FIRSTFRAME 2>/dev/null | grep "(0):" | sed -e "s/^.*://; s/,//g"` | |||
# the above gives -1 0 0 for DLS data instead of the correct 1 0 0, so commented out for now | |||
# comment while implementing rev 1.10: this is because the DLS headers are NeXus, so DIRECTION_OF_DETECTOR_X/Y_AXIS must be adjusted. | |||
else | |||
echo Eiger HDF5 from Dectris | |||
OVERLOAD=`h5dump -d "/entry/instrument/detector/detectorSpecific/countrate_correction_count_cutoff" $FIRSTFRAME | awk '/\(0\):/{print $2}'` | |||
OSCILLATION_RANGE=`h5dump -d "/entry/sample/goniometer/omega_range_average" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
# STARTING_ANGLE: the \- was introduced in version 0.91 to allow negative values : | |||
STARTING_ANGLE=`h5dump -d "/entry/sample/goniometer/omega_start" $FIRSTFRAME | awk '/\(0\): [\-0-9]/{print $2}'` | |||
# /entry/sample/goniometer/omega_start is missing in some eiger2 detectors (e.g. Eiger2 9M with fw version release-2020.2.1 and SIMPLON API 1.8) (Feng YU 2021-07-18) | |||
if [ "$STARTING_ANGLE" == "" ]; then | |||
echo "/entry/sample/goniometer/omega_start not found, try /entry/sample/goniometer/omega" | |||
STARTING_ANGLE=`h5dump -d /entry/sample/goniometer/omega $FIRSTFRAME | grep "(0):" | head -n 1 | awk '{print $2}' | sed -e "s/,//g"` | |||
fi | |||
echo "STARTING_ANGLE=$STARTING_ANGLE" | |||
# If rotation axis set (NeXus) | |||
rotation_axis=`h5dump -a "/entry/sample/transformations/omega/vector" $FIRSTFRAME 2>/dev/null | grep "(0):" | sed -e "s/^.*://; s/,//g"` | |||
# EIGER2 16M CHESS ID7B2 has S/N E-32-0123 (A. Finke 2020-11-07) v0.99 | |||
if [ "$SN" == "E-32-0123" ]; then | |||
rotation_axis="-1 0 0" | |||
echo CHESS ID7B2 with inverted rotation axis | |||
fi | |||
# SSRF BL17U1 and SSRF BL10U2 (Feng YU 2021-07-18) | |||
# Eiger X 16M (S/N E-32-0111) was installed at SSRF BL17U1 from Oct 2017 to Feb 2021. After Feb 2021, it was moved back to SSRF BL10U2. | |||
# 2021-03-01 00:00:00 time stamp is 1614528000 | |||
if [ "$SN" == "E-32-0111" ]; then | |||
collection_time=`h5dump -d "/entry/instrument/detector/detectorSpecific/data_collection_date" $FIRSTFRAME | grep "(0):" | awk '{print $2}' | sed -e "s/\.\(.*\)//g; s/\"//g"` | |||
if [ `uname -s` == "Darwin" ]; then | |||
collection_timestamp=`date -j -f "%Y-%m-%dT%H:%M:%S" $collection_time +%s` | |||
elif [ `uname -s` == "Linux" ]; then | |||
collection_timestamp=`date -d $collection_time +%s` | |||
else | |||
collection_timestamp=0 | |||
fi | |||
if [ $collection_timestamp -eq 0 ]; then | |||
is_rotation_axis_set=1 | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME 2>/dev/null || is_rotation_axis_set=0` | |||
if [ "$is_rotation_axis_set" == "1" ]; then | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME | grep "(0):" | sed -e "s/^.*://; s/,//g"` | |||
echo "The rotation axis of SSRF BL10U2 (Eiger X 16M) is $rotation_axis" | |||
else | |||
rotation_axis="-1 0 0 ! Cannot determine rotation axis. SSRF BL17U1: -1 0 0; SSRF BL02U1: 0 -1 0" | |||
fi | |||
elif [ $collection_timestamp -ge 0 ] && [ $collection_timestamp -le 1614528000 ]; then | |||
# SSRF BL17U1 | |||
rotation_axis="-1 0 0" | |||
echo "SSRF BL17U1 (Eiger X 16M) with inverted rotation axis" | |||
else | |||
# SSRF BL10U2 | |||
is_rotation_axis_set=1 | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME 2>/dev/null || is_rotation_axis_set=0` | |||
if [ "$is_rotation_axis_set" == "1" ]; then | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME | grep "(0):" | sed -e "s/^.*://; s/,//g"` | |||
echo "The rotation axis of SSRF BL10U2 (Eiger X 16M) is $rotation_axis" | |||
else | |||
rotation_axis="0 -1 0" | |||
echo "SSRF BL10U2 (Eiger X 16M) with vertical rotation axis" | |||
fi | |||
fi | |||
fi | |||
# SSRF BL02U1 (Feng YU 2021-07-18) | |||
# EIGER2 S 9M SSRF BL02U1 has S/N E-18-0121 | |||
if [ "$SN" == "E-18-0121" ]; then | |||
is_rotation_axis_set=1 | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME 2>/dev/null || is_rotation_axis_set=0` | |||
if [ "$is_rotation_axis_set" == "1" ]; then | |||
rotation_axis=`h5dump -d "/SSRF/RotationAxis" $FIRSTFRAME | grep "(0):" | sed -e "s/^.*://; s/,//g"` | |||
echo "The rotation axis of SSRF BL02U1 (Eiger2 S 9M) is $rotation_axis" | |||
else | |||
rotation_axis="1 0 0" | |||
echo "SSRF BL02U1 (Eiger2 S 9M) with horizontal rotation axis" | |||
fi | |||
fi | |||
# revision 1.05 specialcase nframes for Eiger detectors at BNL | |||
if [ "$SN" == "E-18-0104" -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 | |||
# rev 1.10: check for NeXus header. If found, its geometry will overwrite any rotation_axis set until here. | |||
NeXus=0 | |||
h5dump -d "/entry/definition" $FIRSTFRAME | grep -q NXmx && NeXus=1 | |||
if [ "$NeXus" == "1" ]; then | |||
echo NeXus header found. This defines DIRECTION_OF_DETECTOR_X/Y-AXIS and ROTATION_AXIS. | |||
DIRECTION_OF_DETECTOR_X_AXIS=$(h5dump -d "/entry/instrument/detector/module/fast_pixel_direction" $FIRSTFRAME 2>/dev/null | grep "(0):" | tail -1 | sed -e "s/^.*://; s/,//g") | |||
DIRECTION_OF_DETECTOR_Y_AXIS=$(h5dump -d "/entry/instrument/detector/module/slow_pixel_direction" $FIRSTFRAME 2>/dev/null | grep "(0):" | tail -1 | sed -e "s/^.*://; s/,//g") | |||
rotation_axis=$(h5dump -a "/entry/sample/transformations/omega/vector" $FIRSTFRAME 2>/dev/null | grep "(0):" | sed -e "s/^.*://; s/,//g") | |||
else | |||
echo no NeXus header found. | |||
fi | |||
echo DATA_RANGE=$DATA_RANGE | |||
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}'` | ||
QY=`h5dump -d "/entry/instrument/detector/y_pixel_size" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | QY=`h5dump -d "/entry/instrument/detector/y_pixel_size" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | ||
echo | echo OVERLOAD=$OVERLOAD | ||
SENSOR_THICKNESS=`h5dump -d "/entry/instrument/detector/sensor_thickness" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | |||
X_RAY_WAVELENGTH=`h5dump -d "/entry/instrument/beam/incident_wavelength" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
NX=`h5dump -d "/entry/instrument/detector/detectorSpecific/x_pixels_in_detector" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
NY=`h5dump -d "/entry/instrument/detector/detectorSpecific/y_pixels_in_detector" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
# find ORGX and ORGY: | |||
ORGX=`h5dump -d "/entry/instrument/detector/beam_center_x" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
ORGY=`h5dump -d "/entry/instrument/detector/beam_center_y" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'` | |||
# find DETECTOR_DISTANCE : | |||
DETECTOR_DISTANCE=`h5dump -d "/entry/instrument/detector/detector_distance" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'` | |||
SEPMIN=4 | |||
CLUSTER_RADIUS=2 | |||
elif [ "$DET" == "raxis" ]; then | elif [ "$DET" == "raxis" ]; then | ||
echo Data from a RAXIS detector | echo Data from a RAXIS detector | ||
Line 461: | Line 734: | ||
#let SKIP=768 | #let SKIP=768 | ||
#NX=$(od -t x -j $SKIP -N 4 $FIRSTFRAME |awk 'NR==1{print toupper($2)}'|perl -nle '@array= $_ =~/.{2}/g; print "ibase=16;obase=A;".join("",reverse @array)'|bc) | #NX=$(od -t x -j $SKIP -N 4 $FIRSTFRAME |awk 'NR==1{print toupper($2)}'|perl -nle '@array= $_ =~/.{2}/g; print "ibase=16;obase=A;".join("",reverse @array)'|bc) | ||
NX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(768);print "%.4d"%struct.unpack(">i",f.read(4))') | NX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(768);print("%.4d"%struct.unpack(">i",f.read(4)))') | ||
NY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(772);print "%.4d"%struct.unpack(">i",f.read(4))') | NY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(772);print("%.4d"%struct.unpack(">i",f.read(4)))') | ||
DETECTOR_DISTANCE=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(344);print("-%.4f"%struct.unpack(">f",f.read(4)))') | |||
DETECTOR_DISTANCE=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(344);print "-%.4f"%struct.unpack(">f",f.read(4))') | ORGX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(540);print("%.4f"%struct.unpack(">f",f.read(4)))') | ||
ORGY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(544);print("%.4f"%struct.unpack(">f",f.read(4)))') | |||
ORGX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(540);print "%.4f"%struct.unpack(">f",f.read(4))') | OSCILLATION_RANGE=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(524);phis,phie=struct.unpack(">ff",f.read(8));print("%.4f"%(phie-phis))') | ||
ORGY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(544);print "%.4f"%struct.unpack(">f",f.read(4))') | QX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(776);print("%.6f"%struct.unpack(">f",f.read(4)))') | ||
QY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(780);print("%.6f"%struct.unpack(">f",f.read(4)))') | |||
OSCILLATION_RANGE=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(524);phis,phie=struct.unpack(">ff",f.read(8));print "%.4f"%(phie-phis)') | X_RAY_WAVELENGTH=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(292);print("%.6f"%struct.unpack(">f",f.read(4)))') | ||
QX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(776);print "%.6f"%struct.unpack(">f",f.read(4))') | |||
QY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(780);print "%.6f"%struct.unpack(">f",f.read(4))') | |||
X_RAY_WAVELENGTH=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(292);print "%.6f"%struct.unpack(">f",f.read(4))') | |||
elif [ "$DET" == "dtrek" ]; then | elif [ "$DET" == "dtrek" ]; then | ||
echo "Data from a RAXIS or Saturn detector with dTREK format" | echo "Data from a RAXIS or Saturn or Pilatus detector with dTREK format" | ||
sed s/\;// tmp2 > tmp1 | sed s/\;// tmp2 > tmp1 | ||
Line 483: | Line 751: | ||
dname=`grep "DETECTOR_NAMES=" tmp2 | sed -e "s/.*=//"` | dname=`grep "DETECTOR_NAMES=" tmp2 | sed -e "s/.*=//"` | ||
flip=1 | |||
if [ "$dname" == "CCD_" ]; then | if [ "$dname" == "CCD_" ]; then | ||
DETECTOR="SATURN MINIMUM_VALID_PIXEL_VALUE=1" | DETECTOR="SATURN MINIMUM_VALID_PIXEL_VALUE=1" | ||
Line 500: | Line 768: | ||
echo "" | echo "" | ||
fi | fi | ||
elif [ "$dname" == "PILT_" ]; then | |||
DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0" | |||
dtrek_det="pilatus" | |||
SEPMIN=3 | |||
CLUSTER_RADIUS=1.5 | |||
rotation_axis="0 1 0" # TODO: read from header | |||
flip=-1 | |||
SENSOR_THICKNESS=0.45 # TODO: read from header | |||
# 2theta | |||
TWOTHETA=`awk '/PILT_GONIO_VALUES=/{print $2}' tmp2` | |||
echo TWOTHETA=$TWOTHETA | |||
R1=`echo "scale=7; c($TWOTHETA/$DEGTOR)" | bc -l` | |||
R3=`echo "scale=7; -s($TWOTHETA/$DEGTOR)" | bc -l` | |||
DIRECTION_OF_DETECTOR_X_AXIS="$R1 0 $R3" | |||
elif [ "$dname" == "RX_" ]; then | |||
DETECTOR="RAXIS MINIMUM_VALID_PIXEL_VALUE=0" | DETECTOR="RAXIS MINIMUM_VALID_PIXEL_VALUE=0" | ||
dtrek_det="raxis" | dtrek_det="raxis" | ||
else | |||
DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX" | |||
dtrek_det="unknown" | |||
fi | fi | ||
# find OVERLOAD | # find OVERLOAD | ||
SATURATED_VALUE=`grep SATURATED_VALUE tmp2 | head -1 | sed s/SATURATED_VALUE=//` | SATURATED_VALUE=`grep SATURATED_VALUE tmp2 | head -1 | sed s/SATURATED_VALUE=//` | ||
Line 534: | Line 818: | ||
idx=$((i-1)) | idx=$((i-1)) | ||
if [ "${GONIO_NAMES[$idx]}" == "Distance" ]; then | if [ "${GONIO_NAMES[$idx]}" == "Distance" ]; then | ||
DETECTOR_DISTANCE="${GONIO_VALUES[$idx]}" | |||
# TODO: Check unit!! - ${GONIO_UNITS[$idx]} | |||
fi | |||
if [ $flip -gt 0 ]; then | |||
DETECTOR_DISTANCE="-${GONIO_VALUES[$idx]}" | DETECTOR_DISTANCE="-${GONIO_VALUES[$idx]}" | ||
# TODO: Check unit!! - ${GONIO_UNITS[$idx]} | # TODO: Check unit!! - ${GONIO_UNITS[$idx]} | ||
echo "using distance <0" | |||
fi | fi | ||
done | done | ||
Line 548: | Line 837: | ||
DETECTOR="MAR345 MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=130000" | DETECTOR="MAR345 MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=130000" | ||
NX=`awk '/FORMAT/{print $2}' tmp2` | NX=`awk '/FORMAT/{print $2}' tmp2` | ||
NY=$NX | # next line is rev 1.02 (previously NY= $NX): | ||
NY=`awk -v NX=$NX '/FORMAT/{print $4/NX}' tmp2` | |||
QX=`awk '/PIXEL/{print $3/1000.}' tmp2` | QX=`awk '/PIXEL/{print $3/1000.}' tmp2` | ||
QY=`awk '/PIXEL/{print $5/1000.}' tmp2` | QY=`awk '/PIXEL/{print $5/1000.}' tmp2` | ||
Line 563: | Line 853: | ||
X_RAY_WAVELENGTH=`grep 'WAVELENGTH' tmp2 | awk '{print $2}'` | X_RAY_WAVELENGTH=`grep 'WAVELENGTH' tmp2 | awk '{print $2}'` | ||
OSCILLATION_RANGE=`grep 'PHI' tmp2 | awk '{print $5-$3}'` | OSCILLATION_RANGE=`grep 'PHI' tmp2 | awk '{print $5-$3}'` | ||
TRUSTED_REGION="0 0.99" | TRUSTED_REGION="0 0.99" | ||
elif [ "$DET" == "OLDMAR" ]; then | |||
echo "Data from old type MAR image plate detector" | |||
DETECTOR="MAR MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=130000" | |||
NX=`awk 'NR==2 {print $2}' tmp2` | |||
NY=$NX | |||
QX=`awk 'NR==2 {print $15}' tmp2` | |||
QY=$QX | |||
ORGX=`awk 'NR==2 {print $19}' tmp2` | |||
ORGY=`awk 'NR==2 {print $20}' tmp2` | |||
DETECTOR_DISTANCE=`awk 'NR==2 {print $22}' tmp2` | |||
X_RAY_WAVELENGTH=`awk 'NR==2 {print $21}' tmp2` | |||
OSCILLATION_RANGE=`awk 'NR==2 {print $24-$23}' tmp2` | |||
TRUSTED_REGION="0 0.99" | |||
rotation_axis="0 1 0" | |||
echo unsure if sign of anomalous signal is correct - please verify or try both hands! | |||
elif [ "$DET" == "Bruker-cbf" ]; then | elif [ "$DET" == "Bruker-cbf" ]; then | ||
echo "Data from a Bruker-cbf detector" | echo "Data from a Bruker-cbf detector" | ||
# MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT: | # MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT: | ||
MNOPIAS=6 | MNOPIAS=6 | ||
Line 594: | Line 900: | ||
X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2}' tmp2` | X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2}' tmp2` | ||
OMEGA=`awk '/OMEGA \? \? \?/{ | # fix 16.3.20: instead of print, use printf "%.5f", because bc does not accept e.g. 3.1e-005 | ||
DELTAOMEGA=`awk '/OMEGA \? \? \?/{ | OMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$5}' tmp2` | ||
PHI=`awk '/PHI \? \? \?/{ | DELTAOMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$6}' tmp2` | ||
DELTAPHI=`awk '/PHI \? \? \?/{printf "% | PHI=`awk '/PHI \? \? \?/{printf "%.5f",$5}' tmp2` | ||
KAPPA=`awk '/CHI \? \? \?/{ | DELTAPHI=`awk '/PHI \? \? \?/{printf "%.5f",$6}' tmp2` | ||
KAPPA=`awk '/CHI \? \? \?/{printf "%.5f",$5}' tmp2` | |||
# echo OMEGA DELTAOMEGA PHI DELTAPHI KAPPA= $OMEGA $DELTAOMEGA $PHI $DELTAPHI $KAPPA | |||
# test whether the absolute value of deltaphi is > absolute value of deltaomega | # test whether the absolute value of deltaphi is > absolute value of deltaomega | ||
if (( $(echo "${DELTAPHI}^2 > ${DELTAOMEGA}^2"|bc -l) )); then | if (( $(echo "${DELTAPHI}^2 > ${DELTAOMEGA}^2"|bc -l) )); then | ||
Line 608: | Line 916: | ||
rotation_axis="$R1 $R2 $R3" | rotation_axis="$R1 $R2 $R3" | ||
OSCILLATION_RANGE=${DELTAPHI} | OSCILLATION_RANGE=${DELTAPHI} | ||
STARTING_ANGLE=${PHI} | |||
# here we could check if DELTAPHI is <0, and if so, negate it and rotation_axis | # here we could check if DELTAPHI is <0, and if so, negate it and rotation_axis | ||
else | else | ||
Line 613: | Line 922: | ||
rotation_axis="0 -1 0" | rotation_axis="0 -1 0" | ||
OSCILLATION_RANGE=${DELTAOMEGA} | OSCILLATION_RANGE=${DELTAOMEGA} | ||
STARTING_ANGLE=${OMEGA} | |||
# here we could check if DELTAOMEGA is <0, and if so, negate it and rotation_axis | # here we could check if DELTAOMEGA is <0, and if so, negate it and rotation_axis | ||
fi | fi | ||
echo STARTING_ANGLE= $STARTING_ANGLE ! only read by IDXREF | |||
# 2theta | # 2theta | ||
TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5}' tmp2` | TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5}' tmp2` | ||
Line 628: | Line 940: | ||
echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv ! | echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv ! | ||
echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE | echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE ! only read by XYCORR, IDXREF | ||
echo OSCILLATION_RANGE= $OSCILLATION_RANGE | echo OSCILLATION_RANGE= $OSCILLATION_RANGE ! only read by IDXREF | ||
echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH | echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH ! only read by IDXREF | ||
# now we know everything that is required to generate XDS.INP | # now we know everything that is required to generate XDS.INP | ||
Line 637: | Line 949: | ||
! written by generate_XDS.INP version $REVISION | ! written by generate_XDS.INP version $REVISION | ||
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | ||
ORGX= $ORGX ORGY= $ORGY ! | ORGX= $ORGX ORGY= $ORGY ! values from frame header; only read by XYCORR, IDXREF | ||
$COMMENT_ORGXY | $COMMENT_ORGXY | ||
DETECTOR_DISTANCE= $DETECTOR_DISTANCE | DETECTOR_DISTANCE= $DETECTOR_DISTANCE !read by XYCORR, IDXREF. Negative if detector normal points to crystal. | ||
OSCILLATION_RANGE= $OSCILLATION_RANGE | OSCILLATION_RANGE= $OSCILLATION_RANGE | ||
STARTING_ANGLE= $STARTING_ANGLE | |||
X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH | X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH | ||
NAME_TEMPLATE_OF_DATA_FRAMES=$NAME_TEMPLATE_OF_DATA_FRAMES | NAME_TEMPLATE_OF_DATA_FRAMES=$NAME_TEMPLATE_OF_DATA_FRAMES | ||
Line 672: | Line 985: | ||
STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3) | STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3) | ||
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=$MNOPIAS ! default of 6 is sometimes too high | MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=$MNOPIAS ! default of 6 is sometimes too high | ||
! close spots/long cell axis: reduce SEPMIN and CLUSTER_RADIUS from their defaults of | ! close spots/long cell axis: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 7 and 3.5 | ||
SEPMIN=$SEPMIN CLUSTER_RADIUS=$CLUSTER_RADIUS ! 4 and 2 for Pixel Array Detectors | |||
! since XDS 01-MAR-2015, POSITION supersedes DISTANCE | ! since XDS 01-MAR-2015, POSITION supersedes DISTANCE. | ||
! nowadays headers are usually correct so refine | ! nowadays headers are usually correct so refine POSITION in INTEGRATE but not IDXREF if low to medium resolution | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! POSITION | ! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ||
REFINE(INTEGRATE)= | 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 (unless electron diffraction) | |||
REFINE(CORRECT)= $REFINE_CORRECT | |||
! parameters specifically for this detector and beamline: | ! parameters specifically for this detector and beamline: | ||
DETECTOR= $DETECTOR | DETECTOR= $DETECTOR | ||
Line 689: | Line 1,002: | ||
eof | eof | ||
if [ "$DET" == "eiger" ] && [ "$is_h5" == 1 ]; then | |||
if [ "$DLS" == 0 ] ; then | |||
if [ -e /usr/local/lib64/dectris-neggia.so ]; then | |||
echo LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | |||
echo LIB= line was written to XDS.INP . For Apple ARM64 processors, you must modify the name. | |||
else | |||
echo !LIB=/usr/local/lib64/dectris-neggia.so >> XDS.INP | |||
echo /usr/local/lib64/dectris-neggia.so was not found - specify location manually! | |||
fi | |||
else | |||
if [ -e /usr/local/lib64/durin-plugin.so ]; then | |||
echo LIB=/usr/local/lib64/durin-plugin.so >> XDS.INP | |||
echo LIB= line was written to XDS.INP | |||
else | |||
echo !LIB=/usr/local/lib64/durin-plugin.so >> XDS.INP | |||
echo /usr/local/lib64/durin-plugin.so was not found - specify location manually! | |||
fi | |||
fi | |||
fi | |||
if [ "$DET" == "raxis" -o "$dtrek_det" == "raxis" ]; then | if [ "$DET" == "raxis" -o "$dtrek_det" == "raxis" ]; then | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
DIRECTION_OF_DETECTOR_X-AXIS=1 0 0 | DIRECTION_OF_DETECTOR_X-AXIS=1 0 0 | ||
DIRECTION_OF_DETECTOR_Y-AXIS=0 -1 0 | DIRECTION_OF_DETECTOR_Y-AXIS=0 -1 0 | ||
INCIDENT_BEAM_DIRECTION=0 0 1 | INCIDENT_BEAM_DIRECTION=0 0 1 ! only read by IDXREF | ||
ROTATION_AXIS=0 1 0 | ROTATION_AXIS=0 1 0 ! only read by IDXREF | ||
!FRACTION_OF_POLARIZATION=0.98 ! uncomment if synchrotron | !FRACTION_OF_POLARIZATION=0.98 ! uncomment if synchrotron; only used by CORRECT | ||
POLARIZATION_PLANE_NORMAL=1 0 0 | POLARIZATION_PLANE_NORMAL=1 0 0 ! only used by CORRECT | ||
eof | eof | ||
else | else | ||
if [ "$rotation_axis" != "" ]; then | if [ "$rotation_axis" != "" ]; then | ||
echo "ROTATION_AXIS= $rotation_axis" >> XDS.INP | echo "ROTATION_AXIS= $rotation_axis ! only read by IDXREF" >> XDS.INP | ||
elif [ "$REVERSE_PHI" == "no" ]; then | elif [ "$REVERSE_PHI" == "no" ]; then | ||
echo 'ROTATION_AXIS=1 0 0 ! Australian Synchrotron, SERCAT ID-22 (?), APS 19-ID (?), ESRF BM30A, SPring-8, SSRF | echo 'ROTATION_AXIS=1 0 0 ! Australian Synchrotron, SERCAT ID-22 (?), APS 19-ID (?), ESRF BM30A, SPring-8, SSRF need -1 0 0. Diamond ID24 needs 0 -1 0' >> XDS.INP | ||
else | else | ||
echo 'ROTATION_AXIS=-1 0 0 ! if this is wrong, please contact author.' >> XDS.INP | echo 'ROTATION_AXIS=-1 0 0 ! if this is wrong, please contact author.' >> XDS.INP | ||
Line 714: | Line 1,048: | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
DIRECTION_OF_DETECTOR_X-AXIS=$DIRECTION_OF_DETECTOR_X_AXIS | DIRECTION_OF_DETECTOR_X-AXIS=$DIRECTION_OF_DETECTOR_X_AXIS | ||
DIRECTION_OF_DETECTOR_Y-AXIS= | DIRECTION_OF_DETECTOR_Y-AXIS=$DIRECTION_OF_DETECTOR_Y_AXIS | ||
eof | eof | ||
fi | fi | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
INCIDENT_BEAM_DIRECTION=0 0 1 | INCIDENT_BEAM_DIRECTION=0 0 1 ! only read by IDXREF | ||
FRACTION_OF_POLARIZATION=${pol_frac} ! better value is provided by beamline staff! | FRACTION_OF_POLARIZATION=${pol_frac} ! better value is provided by beamline staff! | ||
POLARIZATION_PLANE_NORMAL=0 1 0 | POLARIZATION_PLANE_NORMAL=0 1 0 ! only used by CORRECT | ||
eof | eof | ||
fi | fi | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
!used by DEFPIX and CORRECT to exclude ice-reflections / ice rings - uncomment if necessary | !used by DEFPIX and CORRECT to exclude ice-reflections / ice rings - uncomment if necessary | ||
!fine-grained list is in Thorn et al http://journals.iucr.org/d/issues/2017/09/00/hi5647/index.html | |||
!EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom | !EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom | ||
!EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom | !EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom | ||
Line 735: | Line 1,070: | ||
!EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - weak | !EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - weak | ||
!EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - weak | !EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - weak | ||
! additional ice-ring resolution ranges: 1.524 1.519, 1.473 1.470, 1.444 1.440, 1.372 1.368, 1.367 1.363, | |||
! 1.299 1.296, 1.275 1.274, 1.261 1.259, 1.224 1.222, 1.171 1.168, 1.124 1.122 (compiled by GlobalPhasing) | |||
eof | eof | ||
if [ "$DET" == "Bruker-cbf" ]; then | if [ "$DET" == "Bruker-cbf" ]; then | ||
Line 742: | Line 1,080: | ||
elif [ "$DET" == "pilatus" -o "$DET" == "eiger" ]; then | elif [ "$DET" == "pilatus" -o "$DET" == "eiger" ]; then | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 ! Default is 9 - Increasing may improve data | NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 ! Default is 9 - Increasing may improve data | ||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 ! accuracy, particularly if finely-sliced on phi, | NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 ! accuracy, particularly if finely-sliced on phi, | ||
! and does not seem to have any downsides. | ! and does not seem to have any downsides. | ||
eof | eof | ||
if [ $NX == "1475" ]; then | if [ "$NX" == "1028" -a "$NY" == "1062" ]; then | ||
# Eiger2 1M ; v0.97 numbers from Andreas Förster | |||
cat >> XDS.INP << eof | |||
UNTRUSTED_RECTANGLE= 0 1029 512 551 | |||
eof | |||
elif [ "$NX" == "1475" ]; then | |||
if ! grep -q Flat_field tmp2 ; then | if ! grep -q Flat_field tmp2 ; then | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
Line 780: | Line 1,122: | ||
eof | eof | ||
fi | fi | ||
elif [ $NX == "2463" ]; then | elif [ "$NX" == "2068" -a "$NY" == "2162" ]; then | ||
# Eiger2 4M ; v0.97 numbers from Andreas Förster | |||
cat >> XDS.INP << eof | |||
!EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER2 4M DETECTOR | |||
UNTRUSTED_RECTANGLE= 1028 1041 0 2163 | |||
!EXCLUSION OF HORIZONTAL DEAD AREAS OF THE EIGER 4M DETECTOR | |||
UNTRUSTED_RECTANGLE= 0 2069 512 551 | |||
UNTRUSTED_RECTANGLE= 0 2069 1062 1101 | |||
UNTRUSTED_RECTANGLE= 0 2069 1612 1651 | |||
eof | |||
elif [ "$NX" == "2463" ]; then | |||
# Pilatus 6M | # Pilatus 6M | ||
# FIXME: here we could test if a Flat_field correction was applied like we do for 2M | # FIXME: here we could test if a Flat_field correction was applied like we do for 2M | ||
Line 800: | Line 1,152: | ||
UNTRUSTED_RECTANGLE= 0 2464 2315 2333 | UNTRUSTED_RECTANGLE= 0 2464 2315 2333 | ||
eof | eof | ||
elif [ $NX == "3110" -a $NY == "3269" ]; then | elif [ "$NX" == "3110" -a "$NY" == "3269" ]; then | ||
# Eiger 9M | # Eiger 9M | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
Line 813: | Line 1,165: | ||
UNTRUSTED_RECTANGLE= 0 3110 2717 2757 | UNTRUSTED_RECTANGLE= 0 3110 2717 2757 | ||
eof | eof | ||
elif [ $NX == "4150" | elif [ "$NX" == "3108" -a "$NY" == "3262" ]; then | ||
# Eiger2 9M ; v0.97 numbers from Andreas Förster | |||
cat >> XDS.INP << eof | |||
!EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER2 9M DETECTOR | |||
UNTRUSTED_RECTANGLE= 1028 1041 0 3262 | |||
UNTRUSTED_RECTANGLE= 2068 2081 0 3263 | |||
!EXCLUSION OF HORIZONTAL DEAD AREAS OF THE EIGER2 9M DETECTOR | |||
UNTRUSTED_RECTANGLE= 0 3109 512 551 | |||
UNTRUSTED_RECTANGLE= 0 3109 1062 1101 | |||
UNTRUSTED_RECTANGLE= 0 3109 1612 1651 | |||
UNTRUSTED_RECTANGLE= 0 3109 2162 2201 | |||
UNTRUSTED_RECTANGLE= 0 3109 2712 2751 | |||
eof | |||
elif [ "$NX" == "4150" -a "$NY" == "4371" ]; then | |||
# Eiger 16M | # Eiger 16M | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
Line 828: | Line 1,193: | ||
UNTRUSTED_RECTANGLE= 2069 2082 0 4371 | UNTRUSTED_RECTANGLE= 2069 2082 0 4371 | ||
UNTRUSTED_RECTANGLE= 3109 3122 0 4371 | UNTRUSTED_RECTANGLE= 3109 3122 0 4371 | ||
eof | |||
elif [ "$NX" == "4148" -a "$NY" == "4362" ]; then | |||
# Eiger2 16M ; v0.97 numbers from Andreas Förster | |||
cat >> XDS.INP << eof | |||
!EXCLUSION OF HORIZONTAL DEAD AREAS OF THE EIGER2 16M DETECTOR | |||
UNTRUSTED_RECTANGLE= 1028 1041 0 4363 | |||
UNTRUSTED_RECTANGLE= 2068 2081 0 4363 | |||
UNTRUSTED_RECTANGLE= 3108 3121 0 4363 | |||
!EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER2 16M DETECTOR | |||
UNTRUSTED_RECTANGLE= 0 4149 512 551 | |||
UNTRUSTED_RECTANGLE= 0 4149 1062 1101 | |||
UNTRUSTED_RECTANGLE= 0 4149 1612 1651 | |||
UNTRUSTED_RECTANGLE= 0 4149 2162 2201 | |||
UNTRUSTED_RECTANGLE= 0 4149 2712 2751 | |||
UNTRUSTED_RECTANGLE= 0 4149 3262 3301 | |||
UNTRUSTED_RECTANGLE= 0 4149 3812 3851 | |||
eof | eof | ||
fi | fi | ||
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 | ||
</pre> | </pre> | ||
Line 850: | Line 1,230: | ||
By using your own file, you can easily update to the latest revision, or even change the script, without having to bother the system administrator. | By using your own file, you can easily update to the latest revision, or even change the script, without having to bother the system administrator. | ||
See also [[Generate_XDS.INP#Dependencies]] below, and the [[Installation]] article. | |||
== Copying generate_XDS.INP from XDSwiki webserver == | |||
On Linux: | |||
wget https://strucbio.biologie.uni-konstanz.de/pub/linux_bin/generate_XDS.INP | |||
chmod a+x generate_XDS.INP | |||
On Mac: | |||
curl -o generate_XDS.INP https://strucbio.biologie.uni-konstanz.de/pub/linux_bin/generate_XDS.INP | |||
chmod a+x generate_XDS.INP | |||
See also [[Installation]]. | |||
== Obtaining generate_XDS.INP from this webpage == | == Obtaining generate_XDS.INP from this webpage == | ||
Line 886: | Line 1,275: | ||
The script makes use of many GNU commands, like <code>ls, grep, egrep, awk, cut, cat, echo, wc, bc, head, sed, tail, cp, od, python</code>. Some of them (like <code>od</code> and <code>python</code>) are only used in case of specific detectors (MarCCD and RAXIS, respectively). | The script makes use of many GNU commands, like <code>ls, grep, egrep, awk, cut, cat, echo, wc, bc, head, sed, tail, cp, od, python</code>. Some of them (like <code>od</code> and <code>python</code>) are only used in case of specific detectors (MarCCD and RAXIS, respectively). | ||
The script will only work if all the required commands are available. They reside in either the <code>coreutils</code> RPM, or specific RPMs (<code>gawk, sed, bc, grep, python</code> ...). Please note that to get the <code>strings</code> command on some Linux distributions (e.g. FC23) you need to install the <code>binutils</code> RPM package. | The script will only work if all the required commands are available. They reside in either the <code>coreutils</code> RPM, or specific RPMs (<code>gawk, sed, bc, grep, python</code> ...). Please note that to get the <code>strings</code> command on some Linux distributions (e.g. FC23) you need to install the <code>binutils</code> RPM package. | ||
For Eiger data processing, the <code>h5dump</code> program must be installed. This is part of <code>hdf5-tools</code> (Ubuntu) or <code>hdf5</code> (RHEL). | For Eiger data processing, the <code>h5dump</code> program must be installed. This is part of <code>hdf5-tools</code> (Ubuntu) or <code>hdf5</code> (RHEL). The .h5 files collected at Diamond Light Source require a very new version of h5dump (namely h5dump 1.10) to extract the OVERLOAD parameter from the .h5 file; this version is available by default in Ubuntu 20.04 and RHEL/CentOS 8. | ||
On Mac OS X, installation of the "Command Line Tools" (from http://developer.apple.com/downloads; requires Apple ID) is required (open a terminal and type <code>xcode-select --install</code>). These are also part of the (larger, but also free) [http://developer.apple.com/tools/xcode Xcode] package. This package comes with a license that has to be accepted by the user when running a Command Line Tool (e.g. <code>strings</code>) for the first time. | |||
One way to check for missing programs is | |||
#!/bin/bash | |||
for i in ls grep egrep awk cut cat echo wc bc head sed tail cp od python strings h5dump ; do | |||
if [ ! -x /bin/$i ] && [ ! -x /usr/bin/$i ]; then | |||
echo $i not found | |||
fi | |||
done | |||
A command that should go a long way in providing all these tools for RedHat-derived distros is (as root) | A command that should go a long way in providing all these tools for RedHat-derived distros is (as root) | ||
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and for Ubuntu this would be (untested!) | and for Ubuntu this would be (untested!) | ||
sudo apt-get install coreutils binutils gawk sed bc grep python hdf5-tools | sudo apt-get install coreutils binutils gawk sed bc grep python hdf5-tools | ||
See also [[Installation]]. | |||
== Limitations == | == Limitations == | ||
* The script tries to interpret the header of the frames, so is currently limited to Dectris (Pilatus, Eiger), ADSC (Quantum), Rigaku (several types), MAR (CCD and image plate) detectors, and one Bruker detector. Other detectors need some values to be manually filled into XDS.INP - the relevant places are marked with XXX. These are detector properties (type, pixel size and number, min and max counts in a pixel), and experimental parameters like | * The script tries to interpret the header of the frames, so is currently limited to Dectris (Pilatus, Eiger), ADSC (Quantum), Rigaku (several types), MAR (CCD and image plate) detectors, and one Bruker detector. Other detectors need some values to be manually filled into XDS.INP - the relevant places are marked with XXX. These are detector properties (type, pixel size and number, min and max counts in a pixel), and experimental parameters like ROTATION_AXIS, OSCILLATION_RANGE, X-RAY_WAVELENGTH, DETECTOR_DISTANCE, and XORG, YORG. For fine-tuning of detector parameters, see the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. | ||
* The authors have made a "best effort" to provide a XDS.INP that results in the correct sign of the anomalous signal. In the case of one detector type (internally called Rigaku SMV) this requires reversal of one detector axis, and a negative DETECTOR_DISTANCE, as is found in some of the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. '''For an unusual or unknown detector setup, the correct sign of the anomalous signal needs to be established and verified e.g. with a good dataset from a test crystal that has | * The authors have made a "best effort" to provide a XDS.INP that results in the correct sign of the anomalous signal. In the case of one detector type (internally called Rigaku SMV) this requires reversal of one detector axis, and a negative DETECTOR_DISTANCE, as is found in some of the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. '''For an unusual or unknown detector setup, the correct sign of the anomalous signal needs to be established and verified e.g. with a good dataset from a test crystal that has an anomalous signal.''' The authors do not take any responsibility for problems arising from incorrect sign of the anomalous signal, nor - obviously! - for any other mischief arising in or from data processing. | ||
* At some beamlines, the ROTATION_AXIS should be -1 0 0 ("backwards") instead of the usual 1 0 0 ("horizontal"), or even 0 1 0 ("vertical") like at one of the PETRA Hamburg BLs. | * At some beamlines, the ROTATION_AXIS should be -1 0 0 ("backwards") instead of the usual 1 0 0 ("horizontal"), or even 0 1 0 ("vertical") like at one of the PETRA Hamburg BLs. The frame headers do not have this information, so the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction. Pls also see the article [[Beamline notes]]. | ||
* Sometimes, the x- and y- values of the primary beam position recorded in the header should be used for ORGY and ORGX (i.e reversed) instead of as ORGX and ORGY. For ADSC, this has been implemented in the script for a number of beamlines. | * Sometimes, the x- and y- values of the primary beam position recorded in the header should be used for ORGY and ORGX (i.e reversed) instead of as ORGX and ORGY. For ADSC, this has been implemented in the script for a number of beamlines. | ||
* there are apparently several flavours of HDF5 files produced at Diamond Light Source. They differ e.g. in the naming of the header items. This means that items like NX, NY, DETECTOR_DISTANCE and number of images cannot always be determined by the [[generate_XDS.INP]] script. Example: The data at /dls/i04-1/data/2021/mx28114-9/processing/Lenye_Diamini/ThiL/ThiL found during the CCP4 2021 online Cape Town workshop. A workaround is to use e.g. xia2 pipeline=3dii to process these files, and - if needed - extract those items from its output files, e.g. from DEFAULT/NATIVE/SWEEP1/index/XDS.INP . | |||
== See also == | == See also == | ||
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* GlobalPhasing's list of beamlines and their settings is at http://www.globalphasing.com/autoproc/wiki/index.cgi?BeamlineSettings . | * GlobalPhasing's list of beamlines and their settings is at http://www.globalphasing.com/autoproc/wiki/index.cgi?BeamlineSettings . | ||
* [[Beamline notes]] to collect information about specific settings | * [[Beamline notes]] to collect information about specific settings | ||
* [[spot2pdb]] for visualizing reciprocal space |