@@ Line 1: / Line 1: @@
-This script generates XDS.INP based on a list of frame names supplied on the commandline. It currently works for MarCCD, ADSC, Pilatus, Eiger, some Rigaku and one Bruker detector(s); since this is just a bash script, extension to other detectors should be very easy.
+This script generates XDS.INP based on a list of frame names supplied on the commandline. It currently works for MarCCD, ADSC, Pilatus, Eiger, some Rigaku and one Bruker detector(s); there is also some support for microED with SMV files which have a wavelength given as 0 (look for "experimental-ED" in the script). Since this is just a bash script, extension to other detectors should be very easy.
 == Usage ==
@@ Line 10: / Line 10: @@
 == The script ==
+<!-- leave a blank line after <pre>! KD 10/2023 -->
+<div class="toccolours mw-collapsible mw-collapsed">
+Expand code section below (i.e. click on blue <code>[Expand]</code> at the end of this line if there is no code visible)
+<div class="mw-collapsible-content">
 <pre>
 #!/bin/bash
 # purpose: generate XDS.INP
 #
 # tested with some datasets from ALS, SSRL, SLS, ESRF, BESSY, SPring-8 and PF; only MAR, ADSC/SMV, PILATUS, Eiger, RAXIS (in-house), Bruker (PHOTON II) detectors;
 # for other detectors, values marked with XXX must be manually filled in.
 #
 # revision 0.03 . Kay Diederichs 2/2010
 # revision 0.04 . Kay Diederichs 4/2010 - include alternative ORGX, ORGY calculations for ADSC
 # revision 0.05 . Kay Diederichs 5/2010 - grep for "Corrected" in addition to "marccd"; needed for BESSY
 # revision 0.06 . KD 6/2010 - add UNTRUSTED_RECTANGLE and UNTRUSTED_ELLIPSE; use `whereis catmar` and so on
 # revision 0.07 . KD 6/2010 - decide about ORGX/Y info in MAR header being pixels or mm; other fixes
 # revision 0.08 . KD 6/2010 - fixes for Pilatus 6M
 # revision 0.09 . KD 6/2010 - get rid of requirement for mccd_xdsparams.pl and/or catmar; rather use "od"
 # revision 0.10 . Tim Gruene 7/2010 - set link 'images' to image directory if path exceeds 72 characters
 # revision 0.11 . KD 7/2010 - for MarCCD: look for distance info at different byte position
 # revision 0.12 . KD 7/2010 - fix for negative PHISTART
 # revision 0.13 . KD 8/2010 - store correct NX NY QX QY in XDS.INP
 # revision 0.14 . KD 1/2011 - SENSOR_THICKNESS for Pilatus; MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3
 # revision 0.15 . KD 2/2011 - add comment for -ive sign of APS 19-ID and Australian Synchrotron rotation axis
 # revision 0.16 . KD 3/2011 - SENSOR_THICKNESS=0.01 for ADSC and MarCCD. Add comment about SILICON=
 # revision 0.17 . KD 3/2011 - make it work for .bz2 frames; improve screen output
 # revision 0.18 . KD 4/2011 - faster by doing "strings" only once; revert "images/${1##/*/}" "correction"
 # 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 0.21 . KD 11/2011 - SEPMIN, CLUSTER_RADIUS hints; read NX NY from header (for Pilatus 2M)
 # revision 0.22 . KD 12/2011 - Pilatus 2M UNTRUSTED_RECTANGLE lines, SENSOR_THICKNESS from header
@@ Line 63: / Line 68: @@
 # revision 0.46 . Keitaro 6/2014 automatically set ROTATION_AXIS=-1 0 0 for Mar225 at SPring-8 BL26B2.
 # revision 0.47 . Keitaro 7/2014 more generic dTREK format support (Saturn and RAXIS)
 # revision 0.48 . Kip Guja 11/2014 add detector serial number for ALS 5.0.2 to beam center convention 1
 # revision 0.49 . Nobuhisa 2/2015 add  detector serial number for AichiSR BL2S1 to beam center convention 1
 # revision 0.50 . KD 03/2015 workaround for Mar-1 change of parameter name "DISTANCE" to "POSITION" in REFINE(*) keywords
@@ Line 100: / Line 105: @@
 # 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 0" to "find -H ..."
+# revision 0.88 . KD 16/10/2019 fixes for SSRF, add "-maxdepth 1" to "find -H ..."
-REVISION="0.88 (16-Oct-2019)"
+# 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 1.13 . KD variables for /usr/local/lib64/dectris-neggia.so and durin-plugin.so . Remove h5dump error messages.
+# revision 1.14 . Juno Krahn 16/03/2023 Modified initial string header extraction; added exit to awk token extractions
+#                       Print help if multiple arguments (e.g. forgot quotes) or if neither '???' or master.h5
+#                       Set full path for frames; needed by some tools (e.g. show frame with predicted spots)
+#                       Comment out FRACTION_OF_POLARIZATION if wavelength is copper K-alpha
+#                       2-theta offset, rotation axis, starting angle, and flipping updated for all dtrek detectors
+#                       Untrusted rectangle for Saturn944
+#                       Environment variables to define alternate paths for dectris-neggia.so and durin-plugin.so
+#                       Append detector specific parameters from $HOME/.xds-site/${DET}_${DET_SN}
+#                       Cleaned up section for creating XDS.INP
+# revision 1.15 . KD 22/05/2023 fix bug with second argument leading to usage message. Updating links.
+# revision 1.16 . KD 26/05/2023 fix bug on Mac for Pilatus CBF missing two lines
+# revision 1.17 . JMK 31/05/2023 fix sed error for Mac, where \| is not supported
+# revision 1.18 . JMK 19/08/2023 Pilatus 12M support, give help msg if $5 defined (i.e. unquoted frame pattern)
+# revision 1.19 . KD 14/10/2023 Pilatus 12M at DLS I23 has reverse phi. Fix download commands.
+REVISION="1.19 (14-Oct-2023)"
 #
 # usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img"
 # make sure to have the two quotation marks !
 # the ? are wildcards for the frame numbers.
 #
 # known problems:
 # - 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)
-# - on Mac OS X, the Xcode command line tools (from https://developer.apple.com/download/more/) are needed.
+# - on macOS, the "Command Line Tools for Xcode" (from https://developer.apple.com/download/more/) are needed.
 #
 # notes for debugging of the script:
-# - add the -x option to the first line, to see where an error occurs
+# - 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
 #
 # ====== Start of script ======
-echo generate_XDS.INP version $REVISION . Obtain the latest version from
+echo generate_XDS.INP version $REVISION. Obtain the latest version from
-echo http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/generate_XDS.INP
+echo http://wiki.uni-konstanz.de/xds/index.php/generate_XDS.INP
-if [ "$1" == "help" ] || [ "$1" == "-help" ] || [ "$1" == "-h" ]; then
+if [ "$1" == "help" ] || [ "$1" == "-help" ] || [ "$1" == "-h" ] || [ "$1" == "" ] || [ "$5" != "" ] || ! [[ "$1" =~ \?\?|_master\.h5 ]]; then
    echo usage: generate_XDS.INP \"/file/system/frms/mydata_1_???.img\"   \(_with_ the quotation marks!\)
-   echo if the frames are compressed with bzip2, leave out the .bz2 extension!
+   echo If the frames are compressed leave out the extension .bz2, .gz, or .xz!
-   exit
+  echo for .h5 files: generate_XDS.INP /file/system/frms/mydata_1_master.h5
-fi
+   exit
-#
+fi
-# defaults:
+# make sure the locale does not interfere with e.g. awk calculations:
-#
+export LC_ALL="C"
+#
+# defaults:
+#
 # conversion radian / degrees:
 DEGTOR=57.2957795
 DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX"
 REVERSE_PHI="no"
 ORGX=XXX
 ORGY=XXX
 DETECTOR_DISTANCE=XXX
 OSCILLATION_RANGE=XXX
 X_RAY_WAVELENGTH=XXX
 QX=XXX
 QY=XXX
 NX=XXX
 NY=XXX
 SENSOR_THICKNESS=0
 TRUSTED_REGION="0.0 1.2 ! partially use corners of detector (0 1.4143: use all pixels)"
 # default MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT
 MNOPIAS=3
 # default DIRECTION_OF_DETECTOR_X-AXIS
 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
 pol_frac=0.98
+# default POLARIZATION_PLANE_NORMAL
+POLARIZATION_PLANE_NORMAL="0 1 0"
 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 "$1" | xargs dirname`
+dname=$(dirname "$1")
+# Convert to full path (verify 'realpath' is available first)
+command -v realpath &> /dev/null && dname=$(realpath $dname)
 test "${dname}" == "" && dname="."
-bname=`echo "$1" | xargs basename`
+bname=$(basename "$1")
 # see how we are called:
 NAME_TEMPLATE_OF_DATA_FRAMES="${dname}/${bname}"
 # list frames matching the wildcards in NAME_TEMPLATE_OF_DATA_FRAMES
 # don't accept the "direct beam" shot at SLS/Pilatus PX-I and PX-II
 # cope with blanks in directory / file name
 IFS=$'\n'
-find -H -maxdepth 0 $dname -name "$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 ]
 then
@@ Line 187: / Line 241: @@
   data_last=`cut -b $pos1-$pos2 tmp1 | tail -n1 | bc`
   DATA_RANGE="$data_first $data_last"
+  echo DATA_RANGE=$DATA_RANGE
   # set SPOT_RANGE to first half of DATA_RANGE
   data_num=`wc -l tmp1 | awk '{print $1}'`
   data_half=`echo "scale=0; $data_num/2" | bc -l`
   data_half=`echo "if ($data_half<=1) 1;if ($data_half>1) $data_half" | bc -l`
   spot_last=`echo "scale=0; $data_first+$data_half-1" | bc -l`
@@ Line 198: / Line 253: @@
 FIRSTFRAME=`head -1 tmp1`
 echo $FIRSTFRAME | grep "\.h5$" && is_h5=1 || is_h5=0
-if [ "$is_h5" == 1 ]; then
-# nframes=`h5dump -A -g "/entry/data" $FIRSTFRAME | grep "DATASPACE  SIMPLE" | sed -e "s/,.*//" | awk '{a+=$5}END{print a}'`
- 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) ${nframes}/2"|bc -l`"
-fi
-echo DATA_RANGE=$DATA_RANGE
 # find out detector type
 DET=XXX
 IFS=$'\n'
 echo $FIRSTFRAME | grep -q '\.bz2$' && bzcat $FIRSTFRAME > tmp1 && FIRSTFRAME=tmp1
 # for mac/linux compatibility. zcat foo.gz doesn't work on mac.
@@ Line 218: / Line 264: @@
 unset IFS
 if [ "$is_h5" == 0 ]; then
-  strings $FIRSTFRAME > tmp2
+ # extract strings from binary file header, removing leading '#' (Pilatus) and trailing ';' (CBF)
+  strings $FIRSTFRAME | head -400 | sed 's/^ *#//;s/; *$//;' >tmp2
   # TODO: whenever FIRSTFRAME is used below, it should be copied to tmp2 (using IFS as above), and tmp2 should be used instead
   # this was done for "mccd", but still has to be done for the "raxis" detector types
   # the reason is that FIRSTFRAME may contain a blank, which makes some commands fail
   egrep -qi 'marccd|Corrected' tmp2 && DET=mccd
   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 "^R-AXIS" && DET=raxis
   grep -q "^SOURCE_WAVELENGTH= *1" tmp2 && DET=dtrek
   grep -q BEAM_CENTER_X tmp2       && DET=adsc
   grep -q mar345 tmp2		 && DET=MAR345
-  grep -q BRUKER tmp2 && grep -q CBF tmp2  && DET=Bruker-cbf
+ # rev. 1.02: in one case, mar555 data could be processed pretending it is mar345, so:
-  grep -q CMOS1 tmp2 && DET=adsc-CMOS1
+ grep -q mar555 tmp2		 && DET=MAR345
+  grep -q BRUKER tmp2 && grep -q CBF tmp2  && DET=Bruker-cbf
+  grep -q CMOS1 tmp2 && DET=adsc-CMOS1
+ grep -q MARCONTROL tmp2 && DET=OLDMAR
+ grep -q "WAVELENGTH=0.0" tmp2 && DET=experimental-ED
 else
   h5dump -d "/entry/instrument/detector/description" $FIRSTFRAME | grep -i Eiger > /dev/null && DET=eiger
 fi
 # identify other detector types in the same way
 # parse ASCII header of first frame
 if [ "$DET" == "XXX" ]; then
-   echo "this is not a MAR, ADSC/SMV or PILATUS detector - fill in XXX values manually!"
+   echo "Detector type unknown -- fill in XXX values manually!"
    DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX"
 # find parameters of first frame
 elif [ "$DET" == "mccd" ]; then
    echo Data from a MarCCD detector
+# http://www.sb.fsu.edu/~xray/Manuals/marCCD165header.html has header information
    DETECTOR="CCDCHESS MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65500"
    SENSOR_THICKNESS=0.01
    # use first frame of dataset to obtain parameters
    # Check detector serial number and recognize beamline for reversed-phi setting.
@@ Line 268: / Line 320: @@
    if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then
      REVERSE_PHI="yes"
+    echo inverted ROTATION_AXIS since Detector Serial Number is "${DET_SN}"
    fi
@@ Line 274: / Line 327: @@
    cp $FIRSTFRAME tmp2
    unset IFS
    let SKIP=1024+80
    NX=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    let SKIP=$SKIP+4
    NY=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    let SKIP=1720
    DETECTOR_DISTANCE=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    DETECTOR_DISTANCE=`echo "scale=3; $DETECTOR_DISTANCE/1000" | bc -l`
+# Mar 12, 2020 KD
+  let SKIP=1724
+  TWOTHETA=$(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}')
+   ORGX=`echo "scale=2; $ORGX/1000" | bc -l `
-   ORGX=`echo "scale=2; $ORGX/1000" | bc -l `
+   let SKIP=$SKIP+4
-   let SKIP=$SKIP+4
+   ORGY=$(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; $ORGY/1000" | bc -l `
+# fixed Aug 30, 2017 after IUCr2017 @ Hyderabad
-# fixed Aug 30, 2017 after IUCr2017 @ Hyderabad
    if [ "$DET_SN" == "4" ]; then
       TEMP=$ORGY
@@ Line 303: / Line 361: @@
    let SKIP=1024+736
    OSCILLATION_RANGE=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    OSCILLATION_RANGE=`echo "scale=3; $OSCILLATION_RANGE/1000" | bc -l`
    let SKIP=1024+256+128+256+128+4
    QX=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    QX=`echo "scale=10; $QX/1000000" |bc -l `
    let SKIP=$SKIP+4
    QY=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    QY=`echo "scale=10; $QY/1000000" |bc -l `
    let SKIP=1024+256+128+256+128+128+12
    X_RAY_WAVELENGTH=$(od -t dI -j $SKIP -N 4 tmp2 | head -1 | awk '{print $2}')
    X_RAY_WAVELENGTH=`echo "scale=5; $X_RAY_WAVELENGTH/100000" | bc -l`
 # at most BLs, ORGX and ORGY are in pixels, but sometimes in mm ... guess:
    NXBYFOUR=`echo "scale=0; $NX/4" | bc -l `
    ORGXINT=`echo "scale=0; $ORGX/1" | bc -l `
    if [ $ORGXINT -lt $NXBYFOUR ]; then
       ORGX=`echo "scale=1; $ORGX/$QX" | bc -l`
       ORGY=`echo "scale=1; $ORGY/$QY" | bc -l`
       echo MARCCD detector: header ORGX, ORGY seem to be in mm ... converting to pixels
    else
       echo MARCCD detector: header ORGX, ORGY seem to be in pixel units
    fi
 elif [ "$DET" == "adsc" ]; then
@@ Line 332: / Line 390: @@
    DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000"
    echo Data from ADSC detector. Obtaining ORGX, ORGY depends on beamline setup:
    SENSOR_THICKNESS=0.01
-  sed s/\;// tmp2 > tmp1
-  mv tmp1 tmp2
        # find X_RAY_WAVELENGTH:
@@ Line 341: / Line 397: @@
        # find NX, QX, ORGX and ORGY:
        NX=`grep SIZE1 tmp2 | tail -1 | sed s/SIZE1=//`
        NY=`grep SIZE2 tmp2 | tail -1 | sed s/SIZE2=//`
        QX=`grep PIXEL_SIZE tmp2 | sed s/PIXEL_SIZE=//`
        QY=$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=//`
-# fix 2010-04-26 - tell user about possible ORGX, ORGY alternatives -
        COMMENT_ORGXY="
 ! 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`
        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}
-! ORGX= $ORGX1 ORGY= $ORGY1 ! For ESRF, PF, APS Argonne ..."
+! 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, ...
        ORGX2=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l `
        ORGY2=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l `
        echo - at e.g. ALS 5.0.3 use: ORGX=$ORGX2 ORGY=$ORGY2
        COMMENT_ORGXY="${COMMENT_ORGXY}
 ! ORGX= $ORGX2 ORGY= $ORGY2 ! For ALS 5.0.3,.."
 # this 3rd alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2, ...
 # this alternative is written into the generated XDS.INP ! You have to correct this manually in XDS.INP, or adjust this script.
        ORGX3=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l `
@@ Line 371: / Line 427: @@
        ORGX4=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l `
        ORGY4=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l `
        echo - at e.g. SPring-8 use: ORGX=$ORGX4 ORGY=$ORGY4
        COMMENT_ORGXY="${COMMENT_ORGXY}
 ! ORGX= $ORGX4 ORGY= $ORGY4 ! For SPring-8,.."
@@ Line 377: / Line 433: @@
        # Decision of beam center convention based on detector serial numbers.
        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, 916: APS 24 IDE
+      echo Detector serial number is $DET_SN
+       # For convention 1; Known PF detectors = 449: NW12A Q210, 472: NE3A Q270, 474: BL17A Q270, 912: BL5A Q315, 923: ALS BL5.0.2 Q315, 933: AichiSR BL2S1 Q315, 916: APS 24 IDE, 928: AS MX2
        ORG1_SNs="
@@ Line 388: / Line 445: @@
 "
        ORG4_SNs="
@@ Line 395: / Line 454: @@
         ORGX=$ORGX1
         ORGY=$ORGY1
+       echo the following was chosen based on detector serial number:
        elif echo "${DET_SN}${ORG4_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then
         ORGX=$ORGX4
         ORGY=$ORGY4
+       echo the following was chosen based on detector serial number:
        else
         ORGX=$ORGX3
         ORGY=$ORGY3
+       echo the following default was chosen because the detector serial number was not special-cased:
        fi
        # Check detector serial number and recognize beamline for reversed-phi setting.
        # Known detectors for reversed-phi in SPring-8: 915: BL38B1 Q315; APS 19-ID: 458; BM30A: 924
+      # 928 is at Australian Beamline MX2
        # revision 0.83 of this script removes 458 from the list!
        REVERSEPHI_SNs="
 "
        if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then
          REVERSE_PHI="yes"
+        echo inverted ROTATION_AXIS since detector serial number is ${DET_SN}
        fi
        # find DETECTOR_DISTANCE and OSCILLATION_RANGE:
        DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=//`
        OSCILLATION_RANGE=`grep OSC_RANGE tmp2 | sed s/OSC_RANGE=//`
 elif [ "$DET" == "adsc-CMOS1" ]; then
    DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000"
    echo Data from CMOS1 MBC detector.
    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=$QX
    ORGX=`grep BEAM_CENTER_X tmp2 | sed s/BEAM_CENTER_X=//`
    ORGY=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//`
    REVERSE_PHI="yes"
    DETECTOR_DISTANCE=`grep ^DISTANCE tmp2 | sed s/DISTANCE=/-/`
    OSCILLATION_RANGE=`grep OMEGA_DELTA tmp2 | sed s/OMEGA_DELTA=//`
-   DIRECTION_OF_DETECTOR_X_AXIS="-1 0 0"
+  DETECTOR_X_AXIS="-1 0 0"
+elif [ "$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
+  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
    echo Data from a Pilatus detector
-  sed s/#// tmp2 > tmp1
-  mv tmp1 tmp2
    OVERLOAD=1048574
    SEPMIN=4
    CLUSTER_RADIUS=2
-   grep -q Count_cutoff tmp2 && OVERLOAD=`awk '/Count_cutoff/{print $2}' tmp2`
+   grep -q Count_cutoff tmp2 && OVERLOAD=`awk '/Count_cutoff/{print $2;exit}' 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 && QX=`awk '/Pixel_size/{print 1000*$2;exit}' tmp2`
-   grep -q Pixel_size tmp2 && QY=`awk '/Pixel_size/{print 1000*$5}' tmp2`
+   grep -q Pixel_size tmp2 && QY=`awk '/Pixel_size/{print 1000*$5;exit}' tmp2`
        # find SENSOR_THICKNESS:
-       SENSOR_THICKNESS=`grep thickness tmp2 | sed -e s/'Silicon sensor, thickness'// | awk '{print $1*1000}'`
+       SENSOR_THICKNESS=`grep thickness tmp2 | sed -e s/'Si.* sensor, thickness'// | awk '{print $1*1000}'`
        # find X_RAY_WAVELENGTH:
        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:
@@ Line 464: / Line 551: @@
        # find DETECTOR_DISTANCE, OSCILLATION_RANGE, and STARTING_ANGLE:
-       DETECTOR_DISTANCE=`awk '/Detector_distance/{print $2}' tmp2`
+       DETECTOR_DISTANCE=`awk '/Detector_distance/{print $2;exit}' tmp2`
        DETECTOR_DISTANCE=`echo "$DETECTOR_DISTANCE*1000" | bc -l`
-       OSCILLATION_RANGE=`awk '/Angle_increment/{print $2}' tmp2`
+       OSCILLATION_RANGE=`awk '/Angle_increment/{print $2;exit}' tmp2`
-       STARTING_ANGLE=`awk '/Start_angle/{print $2}' tmp2`
+       STARTING_ANGLE=`awk '/Start_angle/{print $2;exit}' tmp2`
-      echo STARTING_ANGLE= $STARTING_ANGLE
        # get detector serial number and check if it is included in the list
@@ Line 479: / Line 565: @@
        # 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: *//"`
+      echo detector serial number is $DET_SN
        REVERSEPHI_SNs="
 PILATUS3 6M, S/N 60-0125
@@ Line 485: / Line 572: @@
 PILATUS3 6M, S/N 60-0127
 PILATUS3 6M, S/N 60-0123
+PILATUS 12M, S/N 120-0100
 "
        if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then
          REVERSE_PHI="yes"
+        echo inverted ROTATION_AXIS since detector serial number is ${DET_SN}
        fi
-       if [ "$DET_SN" == "PILATUS XX, S/N XX-XXX" ] ; then
+       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"
+           ROTATION_AXIS="0 -1 0"
+          echo ROTATION_AXIS="0 -1 0" at Diamond I24
          fi
        fi
-# insert similar code for Petra P14 here
+# 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
 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}'`
+ DATA_RANGE="1 $nframes"
+ SPOT_RANGE="1 `echo "scale=0; if (${nframes}<2) 1; if (${nframes}>1) ${nframes}/2"|bc -l`"
+ DET_SN=`h5dump -d "/entry/instrument/detector/detector_number" $FIRSTFRAME | awk '/\(0\): /{print $2}' | sed s/\"//g`
+ echo detector serial number is $DET_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 2>/dev/null | 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, trying /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
+  # If rotation axis set (NeXus)
+    ROTATION_AXIS=`h5dump -a "/entry/sample/transformations/omega/vector" $FIRSTFRAME 2>/dev/null | grep "(0):" | sed -e "s/^.*://; s/,//g"`
+  # EIGER2 16M CHESS ID7B2 has S/N E-32-0123 (A. Finke 2020-11-07) v0.99
+    if [ "$DET_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 [ "$DET_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 $ROTATION_AXIS"
+        else
+          ROTATION_AXIS="0 -1 0"
+          echo "SSRF BL10U2 (Eiger X 16M) with vertical rotation axis"
+        fi
+      fi
+    fi
+  # SSRF BL02U1 (Feng YU 2021-07-18)
+  # EIGER2 S 9M SSRF BL02U1 has S/N E-18-0121
+    if [ "$DET_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 $ROTATION_AXIS"
+      else
+        ROTATION_AXIS="1 0 0"
+        echo "SSRF BL02U1 (Eiger2 S 9M) with horizontal rotation axis"
+      fi
+    fi
+# revision 1.05 specialcase nframes for Eiger detectors at BNL
+    if [ "$DET_SN" == "E-18-0104" -o "$DET_SN" == "E-32-0101" ]; then
+      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) ${nframes}/2"|bc -l`"
+      echo Special case nframes for Eiger detectors at BNL: nframes=$nframes
+    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" $FIRSTFRAME 2>/dev/null | grep -q NXmx && NeXus=1
+  if [ "$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}'`
    QY=`h5dump -d "/entry/instrument/detector/y_pixel_size" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'`
-   echo Data from a Eiger hdf5
+   echo OVERLOAD=$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}'`
@@ Line 517: / Line 737: @@
    ORGY=`h5dump -d "/entry/instrument/detector/beam_center_y" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'`
-   # find DETECTOR_DISTANCE and OSCILLATION_RANGE:
+   # find DETECTOR_DISTANCE :
    DETECTOR_DISTANCE=`h5dump -d "/entry/instrument/detector/detector_distance" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2*1000}'`
-  OSCILLATION_RANGE=`h5dump -d "/entry/sample/goniometer/omega_range_average" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'`
-  #STARTING_ANGLE:
-  STARTING_ANGLE=`h5dump -d "/entry/sample/goniometer/omega_start" $FIRSTFRAME | awk '/\(0\): [0-9]/{print $2}'`
-  # If rotation vector set (NeXus)
-  rotation_axis=`h5dump -a "/entry/sample/transformations/omega/vector" $FIRSTFRAME 2>/dev/null | grep "(0):" | sed -e "s/^.*://; s/,//g"`
    SEPMIN=4
    CLUSTER_RADIUS=2
 elif [ "$DET" == "raxis" ]; then
-   echo Data from a RAXIS detector
+   echo Data from an RAXIS detector
    DETECTOR="RAXIS MINIMUM_VALID_PIXEL_VALUE=0  OVERLOAD=2000000"
    #let SKIP=768
    #NX=$(od -t x -j $SKIP -N 4 $FIRSTFRAME |awk 'NR==1{print toupper($2)}'|perl -nle '@array= $_ =~/.{2}/g; print "ibase=16;obase=A;".join("",reverse @array)'|bc)
-   NX=$(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("'$FIRSTFRAME'","rb");f.seek(292);print("%.6f"%struct.unpack(">f",f.read(4)))')
+  DIRECTION_OF_DETECTOR_Y_AXIS="0 -1 0"
-   QX=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(776);print "%.6f"%struct.unpack(">f",f.read(4))')
+  POLARIZATION_PLANE_NORMAL="1 0 0"
-   QY=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(780);print "%.6f"%struct.unpack(">f",f.read(4))')
+  ROTATION_AXIS="0 1 0"
-   X_RAY_WAVELENGTH=$(python -c 'import struct; f=open("'$FIRSTFRAME'","rb");f.seek(292);print "%.6f"%struct.unpack(">f",f.read(4))')
 elif [ "$DET" == "dtrek" ]; then
-  echo "Data from a RAXIS or Saturn or Pilatus detector with dTREK format"
-  sed s/\;// tmp2 > tmp1
-  mv tmp1 tmp2
    dname=`grep "DETECTOR_NAMES=" tmp2 | sed -e "s/.*=//"`
-  flip=1
    if [ "$dname" == "CCD_" ]; then
      DETECTOR="SATURN MINIMUM_VALID_PIXEL_VALUE=1"
      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*${tmpmat[1]}" | bc -l`
-    rotation_axis="$rotx $roty 0"
-   if [ `echo "(${tmpmat[0]}*${tmpmat[3]}-(${tmpmat[1]}*${tmpmat[2]}))/1"|bc` -lt 0 ]; then
-    echo ""
-    echo "WARNING!! not-supported SPATIAL_DISTORTION_VECTORS header detected."
-    echo "Please report this to XDSwiki author."
-    echo ""
-   fi
    elif [ "$dname" == "PILT_" ]; then
      DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0"
@@ Line 579: / Line 773: @@
      SEPMIN=3
      CLUSTER_RADIUS=1.5
-    rotation_axis="0 1 0"   # TODO: read from header
+     SENSOR_THICKNESS=$(awk 'match($0,/SENSOR_THICKNESS= *(\S*)/,a){printf"%.3f",1000*a[1];exit}ENDFILE{print "0.45"}' tmp2)
-    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"
      dtrek_det="raxis"
+    POLARIZATION_PLANE_NORMAL="1 0 0"
+    ROTATION_AXIS="0 1 0"
    else
      DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX"
      dtrek_det="unknown"
+    echo "WARNING: Unsupported dTREK detector, check parameters"
+  fi
+  DET_SN=`awk '/_DETECTOR_IDENTIFICATION=/{print;exit}' tmp2 | sed 's/.*DETECTOR_IDENTIFICATION=//'`
+  echo "Data from a $dtrek_det detector with dTREK format, ID=$DET_SN"
+  # Find rotation axis and flipping
+  # I'm not sure this method is really valid - but at least mosflm seems to read this to determine rotation axis.
+  tmpmat=(`grep ${dname}SPATIAL_DISTORTION_VECTORS= tmp2 | tail -1 | sed -e "s/.*=//"`)
+  flip=`echo "(${tmpmat[0]}*${tmpmat[3]}-(${tmpmat[1]}*${tmpmat[2]}))/1"|bc`
+  if [ "$flip" -ne 1 -a "$flip" -ne -1 ]; then
+    echo ""
+    echo "WARNING!! not-supported SPATIAL_DISTORTION_VECTORS header."
+    echo "Please report this to XDSwiki author."
+    echo ""
+  elif [ "$flip" -eq -1 ]; then
+    echo "Detector is flipped (from SPATIAL_DISTORTION_VECTORS header)"
    fi
+  rotx=`echo "scale=6; -1.0*$flip*${tmpmat[0]}" | bc -l`
+  roty=`echo "scale=6; -1.0*$flip*${tmpmat[1]}" | bc -l`
+  ROTATION_AXIS="$rotx $roty 0"
+# 2theta
+  TWOTHETA=`awk '/'${dname}'GONIO_VALUES=/{print $2;exit}' tmp2`
+  R1=`echo "scale=7; $flip*-c($TWOTHETA/$DEGTOR)" | bc -l`
+  R3=`echo "scale=7; $flip* s($TWOTHETA/$DEGTOR)" | bc -l`
+  DIRECTION_OF_DETECTOR_X_AXIS="$R1 0 $R3"
+  echo "Detector 2-theta = $TWOTHETA  "
+  echo DIRECTION_OF_DETECTOR_X_AXIS="$R1 0 $R3"
    # find OVERLOAD
    SATURATED_VALUE=`grep SATURATED_VALUE tmp2 | head -1 | sed s/SATURATED_VALUE=//`
@@ Line 616: / Line 829: @@
    ORGY=${SPATIAL_DISTORTION_INFO[1]}
    # find DETECTOR_DISTANCE
    GONIO_NAMES=(`grep ${dname}GONIO_NAMES= tmp2 | tail -1 | sed s/.*_GONIO_NAMES=//`)
    GONIO_VALUES=(`grep ${dname}GONIO_VALUES= tmp2 | tail -1 | sed s/.*_GONIO_VALUES=//`)
@@ Line 624: / Line 837: @@
     idx=$((i-1))
     if [ "${GONIO_NAMES[$idx]}" == "Distance" ]; then
-    DETECTOR_DISTANCE="${GONIO_VALUES[$idx]}"
+     if [ $flip -gt 0 ]; then
-    # TODO: Check unit!! - ${GONIO_UNITS[$idx]}
+       DETECTOR_DISTANCE="-${GONIO_VALUES[$idx]}"
-   fi
+       echo "Detector not flipped; using negative distance"
-   if [ $flip -gt 0 ]; then
+     else
-    DETECTOR_DISTANCE="-${GONIO_VALUES[$idx]}"
+       DETECTOR_DISTANCE="${GONIO_VALUES[$idx]}"
-    # TODO: Check unit!! - ${GONIO_UNITS[$idx]}
+       echo "Detector flipped; using positive distance"
-    echo "using distance <0"
+     fi
+     break
     fi
    done
-   # find OSCILLATION_RANGE
+   # find OSCILLATION start and range
    ROTATION=(`grep "^ROTATION=" tmp2 | tail -1 | sed s/ROTATION=//`)
+  STARTING_ANGLE=${ROTATION[0]}
    OSCILLATION_RANGE=${ROTATION[2]}
 elif [ "$DET" == "MAR345" ]; then
   echo  "Data from a Mar345 image plate detector"
   DETECTOR="MAR345  MINIMUM_VALID_PIXEL_VALUE=0  OVERLOAD=130000"
-  NX=`awk '/FORMAT/{print $2}' tmp2`
+  NX=`awk '/FORMAT/{print $2;exit}' tmp2`
-  NY=$NX
+# next line is rev 1.02 (previously NY= $NX):
-  QX=`awk '/PIXEL/{print $3/1000.}' tmp2`
+  NY=`awk -v NX=$NX '/FORMAT/{print $4/NX;exit}' tmp2`
-  QY=`awk '/PIXEL/{print $5/1000.}' tmp2`
+  QX=`awk '/PIXEL/{print $3/1000.;exit}' tmp2`
+  QY=`awk '/PIXEL/{print $5/1000.;exit}' tmp2`
   if grep -q 'CENTER' tmp2; then
     echo Beam center found.
@@ Line 655: / Line 871: @@
     ORGY=`echo $NY / 2 | bc`
   fi
   DETECTOR_DISTANCE=`grep 'DISTANCE' tmp2 | awk '{print $2}'`
   X_RAY_WAVELENGTH=`grep 'WAVELENGTH' tmp2 | awk '{print $2}'`
   OSCILLATION_RANGE=`grep 'PHI' tmp2 | awk '{print $5-$3}'`
   TRUSTED_REGION="0 0.99"
+elif [ "$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 $2;exit}' tmp2`
+ NY=$NX
+ QX=`awk 'NR==2 {print $15;exit}' tmp2`
+ QY=$QX
+ ORGX=`awk 'NR==2 {print $19;exit}' tmp2`
+ ORGY=`awk 'NR==2 {print $20;exit}' tmp2`
+ DETECTOR_DISTANCE=`awk 'NR==2 {print $22;exit}' tmp2`
+ X_RAY_WAVELENGTH=`awk 'NR==2 {print $21;exit}' tmp2`
+ OSCILLATION_RANGE=`awk 'NR==2 {print $24-$23;exit}' tmp2`
+ TRUSTED_REGION="0 0.99"
+ ROTATION_AXIS="0 1 0"
+ echo unsure if sign of anomalous signal is correct - please verify or try both hands!
 elif [ "$DET" == "Bruker-cbf" ]; then
   echo  "Data from a Bruker-cbf detector"
 # MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT:
   MNOPIAS=6
 # use complete detector including corners:
   TRUSTED_REGION="0 1.42"
 # polarization
-  pol_frac=`awk '/polarizn_source_ratio/{print $2}' tmp2`
+  pol_frac=`awk '/polarizn_source_ratio/{print $2;exit}' tmp2`
   pol_frac=`echo "${pol_frac}+0.5" | bc -l`
-  OVERLOAD=`awk '/_array_intensities.overload/{print $2}' tmp2`
+  OVERLOAD=`awk '/_array_intensities.overload/{print $2;exit}' tmp2`
   DETECTOR="BRUKER MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=${OVERLOAD}"
-  NX=`awk '/X-Binary-Size-Fastest-Dimension/{print $2}' tmp2`
+  NX=`awk '/X-Binary-Size-Fastest-Dimension/{print $2;exit}' tmp2`
-  NY=`awk '/X-Binary-Size-Second-Dimension/{print $2}' tmp2`
+  NY=`awk '/X-Binary-Size-Second-Dimension/{print $2;exit}' tmp2`
-  QX=`awk '/ELEMENT_X ELEMENT_X/{print $4}' tmp2`
+  QX=`awk '/ELEMENT_X ELEMENT_X/{print $4;exit}' tmp2`
-  QY=`awk '/ELEMENT_Y ELEMENT_Y/{print $4}' tmp2`
+  QY=`awk '/ELEMENT_Y ELEMENT_Y/{print $4;exit}' tmp2`
 # ORGX/Y-offsets relative to center of detector:
@@ Line 684: / Line 918: @@
   ORGY=`echo "scale=2; ${NY}/2-($ORGY/$QY)" | bc -l`
   DETECTOR_DISTANCE=`grep "0 0 ? ? ?" tmp2 | awk '/DX /{print $2}'`
-  X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2}' tmp2`
+  X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2;exit}' tmp2`
-  OMEGA=`awk '/OMEGA \? \? \?/{print $5}' tmp2`
+# fix 16.3.20: instead of print, use printf "%.5f", because bc does not accept e.g. 3.1e-005
-  DELTAOMEGA=`awk '/OMEGA \? \? \?/{print $6}' tmp2`
+  OMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$5;exit}' tmp2`
-  PHI=`awk '/PHI \? \? \?/{print $5}' tmp2`
+  DELTAOMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$6;exit}' tmp2`
-  DELTAPHI=`awk '/PHI \? \? \?/{printf "%5.4f",$6}' tmp2`
+  PHI=`awk '/PHI \? \? \?/{printf "%.5f",$5;exit}' tmp2`
-  KAPPA=`awk '/CHI \? \? \?/{print $5}' tmp2`
+  DELTAPHI=`awk '/PHI \? \? \?/{printf "%.5f",$6;exit}' tmp2`
+  KAPPA=`awk '/CHI \? \? \?/{printf "%.5f",$5;exit}' tmp2`
 # echo OMEGA DELTAOMEGA PHI DELTAPHI KAPPA= $OMEGA $DELTAOMEGA $PHI $DELTAPHI $KAPPA
@@ Line 700: / Line 935: @@
      R1=`echo "scale=7; s($KAPPA/$DEGTOR)*c($OMEGA/$DEGTOR)" | bc -l`
      R2=`echo "scale=7; c($KAPPA/$DEGTOR)         	  " | bc -l`
-     rotation_axis="$R1 $R2 $R3"
+     ROTATION_AXIS="$R1 $R2 $R3"
      OSCILLATION_RANGE=${DELTAPHI}
      STARTING_ANGLE=${PHI}
-# here we could check if DELTAPHI is <0, and if so, negate it and rotation_axis
+# here we could check if DELTAPHI is <0, and if so, negate it and ROTATION_AXIS
   else
      echo OMEGA scan
-     rotation_axis="0 -1 0"
+     ROTATION_AXIS="0 -1 0"
      OSCILLATION_RANGE=${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
- echo STARTING_ANGLE= $STARTING_ANGLE        ! only read by IDXREF
 # 2theta
-   TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5}' tmp2`
+   TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5;exit}' tmp2`
    echo TWOTHETA=$TWOTHETA
    R1=`echo "scale=7; c($TWOTHETA/$DEGTOR)" | bc -l`
@@ Line 722: / Line 956: @@
 else
    echo should never come here
    exit 1
 fi
+echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv or xdsgui !
+echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE  ! only read by XYCORR, IDXREF
+echo STARTING_ANGLE= $STARTING_ANGLE        ! only read by IDXREF
+echo OSCILLATION_RANGE= $OSCILLATION_RANGE  ! only read by IDXREF
+echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH    ! only read by IDXREF
+if (( $(echo "$X_RAY_WAVELENGTH > 1.54 && $X_RAY_WAVELENGTH < 1.55" |bc -l) )); then
+  echo "Copper K-alpha source, FRACTION_OF_POLARIZATION commented out"
+  not_synchrotron='!'
+fi
+if [ "$DET" == "eiger" ] && [ "$is_h5" == 1 ]; then
+  if [ "$DLS" == 0 ] ; then
+    neggia_path=${NEGGIA_PATH-/usr/local/lib64/dectris-neggia.so}
+    if [ -e $neggia_path ]; then
+      LIB="LIB=$neggia_path"
+      echo "LIB= <dectris-neggia> was written to XDS.INP . Check the path! For Apple M1 processors, modify the name or set \$NEGGIA_PATH."
+    else
+      LIB="!LIB=/usr/local/lib64/dectris-neggia.so"
+      echo "dectris-neggia.so not found. Specify LIB=<path-to-dectris-neggia> in XDS.INP -- set \$NEGGIA_PATH to specify the path!"
+    fi
+  else
+    durin_path=${DURIN_PATH-/usr/local/lib64/durin-plugin.so}
+    if [ -e $durin_path ]; then
+      LIB="LIB=$durin_path"
+      echo "LIB= <durin-plugin> was written to XDS.INP . Check the path! For Apple M1 processors, modify the name or set \$DURIN_PATH."
+    else
+      LIB="!LIB=/usr/local/lib64/durin-plugin.so"
+      echo "durin-plugin.so not found. Specify LIB=<path-to-durin-plugin> in XDS.INP -- set \$DURIN_PATH to specify the path!"
+    fi
+  fi
+fi
+if [ "$ROTATION_AXIS" != "" ]; then
+  ROTATION_AXIS="$ROTATION_AXIS  ! only read by IDXREF"
+elif [ "$REVERSE_PHI" == "no" ]; then
+  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'
+else
+  ROTATION_AXIS='-1 0 0  ! Default; if this is wrong, please contact author.'
+fi
-echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv !
+# Append 2-theta comment if defined
-echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE  ! only read by XYCORR, IDXREF
+if (( $(echo "${TWOTHETA}0 != 0"|bc -l) )); then
-echo OSCILLATION_RANGE= $OSCILLATION_RANGE  ! only read by IDXREF
+  COMMENT_ORGXY="$COMMENT_ORGXY
-echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH    ! only read by IDXREF
+! TWOTHETA=$TWOTHETA -- information only, do not uncomment. If indexing fails, check DIRECTION_OF_DETECTOR_X-AXIS"
+fi
-# now we know everything that is required to generate XDS.INP
+if [ "$DET" == "pilatus" -a "$NX" == "2463" -a "$NY" == "5071" ]; then
+  SEGMENTED=1
+fi
+# now we know almost everything that is required to generate XDS.INP
+# --------- Generate XDS.INP containing all defined parameters ----------
 cat > XDS.INP << eof
+!=============================================================================
 ! written by generate_XDS.INP version $REVISION
+! For more details on XDS parameters, please check the online documentation at
+!   http://xds.mr.mpg.de/html_doc/xds_parameters.html
+!
+! Full documentation, including complete detector templates, at xds.mr.mpg.de .
+! More documentation in wiki.uni-konstanz.de/xds/index.php .
+! After running xds, inspect at least the agreement of predicted and observed
+! spots in FRAME.cbf!
+!=============================================================================
 JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
 ORGX= $ORGX ORGY= $ORGY  ! values from frame header; only read by XYCORR, IDXREF
 $COMMENT_ORGXY
 DETECTOR_DISTANCE= $DETECTOR_DISTANCE !read by XYCORR, IDXREF. Negative if detector normal points to crystal.
 OSCILLATION_RANGE= $OSCILLATION_RANGE
 STARTING_ANGLE= $STARTING_ANGLE
 X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH
 NAME_TEMPLATE_OF_DATA_FRAMES=$NAME_TEMPLATE_OF_DATA_FRAMES
 ! REFERENCE_DATA_SET=xxx/XDS_ASCII.HKL ! e.g. to ensure consistent indexing
 DATA_RANGE=$DATA_RANGE
 SPOT_RANGE=$SPOT_RANGE
 ! BACKGROUND_RANGE=1 10 ! rather use defaults (first 5 degree of rotation)
 SPACE_GROUP_NUMBER=0                   ! 0 if unknown
@@ Line 774: / Line 1,061: @@
 SEPMIN=$SEPMIN  CLUSTER_RADIUS=$CLUSTER_RADIUS ! 4 and 2 for Pixel Array Detectors
 ! since XDS 01-MAR-2015, POSITION supersedes DISTANCE.
-! nowadays headers are usually correct so refine POSITION in INTEGRATE but not IDXREF
+! nowadays headers are usually correct so refine POSITION in INTEGRATE but not IDXREF if low to medium resolution
-REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS  ! refine POSITION only if known that header distance inaccurate
+! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined
-REFINE(INTEGRATE)= POSITION BEAM ORIENTATION ! AXIS CELL
+REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS  ! add POSITION if high resolution, or DETECTOR_DISTANCE inaccurate
-! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything
+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:
 DETECTOR= $DETECTOR
@@ Line 784: / Line 1,071: @@
 ! attention CCD detectors: for very high resolution (better than 1A) make sure to specify SILICON
 ! as about 32* what CORRECT.LP suggests (absorption of phosphor is much higher than that of silicon).
-! Better: read the article http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/SILICON .
+! Better: read the article http://wiki.uni-konstanz.de/xds/index.php/SILICON .
 NX= $NX NY= $NY  QX= $QX  QY= $QY ! to make CORRECT happy if frames are unavailable
+$LIB
+ROTATION_AXIS=$ROTATION_AXIS
+DIRECTION_OF_DETECTOR_X-AXIS=$DIRECTION_OF_DETECTOR_X_AXIS
+DIRECTION_OF_DETECTOR_Y-AXIS=$DIRECTION_OF_DETECTOR_Y_AXIS
+INCIDENT_BEAM_DIRECTION=0 0 1   ! only read by IDXREF
+${not_synchrotron}FRACTION_OF_POLARIZATION=${pol_frac}   ! comment out if not synchrotron; only use by CORRECT
+                                       ! better value is provided by beamline staff!
+POLARIZATION_PLANE_NORMAL=$POLARIZATION_PLANE_NORMAL        ! only used by CORRECT
 eof
-if [ "$DET" == "eiger" ] && [ "$is_h5" == 1 ]; then
+# --------- Append known detector untrusted regions -----------
-  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
-  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
-fi
-if [ "$DET" == "raxis" -o "$dtrek_det" == "raxis" ]; then
- cat >> XDS.INP << eof
-DIRECTION_OF_DETECTOR_X-AXIS=1 0 0
-DIRECTION_OF_DETECTOR_Y-AXIS=0 -1 0
-INCIDENT_BEAM_DIRECTION=0 0 1   ! only read by IDXREF
-ROTATION_AXIS=0 1 0             ! only read by IDXREF
-!FRACTION_OF_POLARIZATION=0.98   ! uncomment if synchrotron; only used by CORRECT
-POLARIZATION_PLANE_NORMAL=1 0 0  ! only used by CORRECT
-eof
-else
- if [ "$rotation_axis" != "" ]; then
-  echo "ROTATION_AXIS= $rotation_axis  ! only read by IDXREF" >> XDS.INP
- elif [ "$REVERSE_PHI" == "no" ]; then
-  echo 'ROTATION_AXIS=1 0 0  ! Australian Synchrotron, SERCAT ID-22 (?), APS 19-ID (?), ESRF BM30A, SPring-8, SSRF need -1 0 0. Diamond ID24 needs 0 -1 0' >> XDS.INP
- else
-  echo 'ROTATION_AXIS=-1 0 0  ! if this is wrong, please contact author.' >> XDS.INP
- fi
- if [ "$dtrek_det" == "saturn" ]; then
- cat >> XDS.INP << eof
-DIRECTION_OF_DETECTOR_X-AXIS=-1 0 0
-DIRECTION_OF_DETECTOR_Y-AXIS= 0 1 0
-eof
- else
- cat >> XDS.INP << eof
-DIRECTION_OF_DETECTOR_X-AXIS=$DIRECTION_OF_DETECTOR_X_AXIS
-DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0
-eof
- fi
- cat >> XDS.INP << eof
-INCIDENT_BEAM_DIRECTION=0 0 1          ! only read by IDXREF
-FRACTION_OF_POLARIZATION=${pol_frac}   ! better value is provided by beamline staff!
-POLARIZATION_PLANE_NORMAL=0 1 0        ! only used by CORRECT
-eof
-fi
 cat >> XDS.INP << eof
 !used by DEFPIX and CORRECT to exclude ice-reflections / ice rings - uncomment if necessary
@@ Line 850: / Line 1,101: @@
 eof
+# --------- Append additional detector-specific parameters ----------
 if [ "$DET" == "Bruker-cbf" ]; then
    echo "DELPHI=15 ! refine less often than the default of 5" >> XDS.INP
 elif [ "$DET" == "adsc-CMOS1" ]; then
    echo UNTRUSTED_RECTANGLE= 0 1468  2451 2631  >> XDS.INP
+elif [ "$dtrek_det" == "pilatus" -a "$NX" == 487 -a "$NY" = "407" ]; then
+  echo UNTRUSTED_RECTANGLE= 1 487 196 212 >> XDS.INP # Dectris Pilatus 200K
 elif [ "$DET" == "pilatus" -o "$DET" == "eiger" ]; then
 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_GAMMA=13      ! accuracy, particularly if finely-sliced on phi,
 !                                                   and does not seem to have any downsides.
 eof
-   if [ $NX == "1475" ]; then
+# -------- Append known detector untrusted regions ------------------
+   if [ "$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
      cat >> XDS.INP << eof
 ! the following specifications are for a detector _without_ proper
-! flat_field correction; they cut away one additional pixel adjacent
+! flat_field correction; they mask one additional pixel adjacent
 ! to each UNTRUSTED_RECTANGLE
 !EXCLUSION OF VERTICAL DEAD AREAS OF THE PILATUS 2M DETECTOR
@@ Line 893: / Line 1,153: @@
 eof
      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" -a "$NY" == "2527" ]; then
 # Pilatus 6M
 # FIXME: here we could test if a Flat_field correction was applied like we do for 2M
@@ Line 913: / Line 1,183: @@
 UNTRUSTED_RECTANGLE=   0 2464  2315 2333
 eof
-   elif [ $NX == "3110"  -a $NY == "3269" ]; then
+   elif [ "$NX" == "3110"  -a "$NY" == "3269" ]; then
 # Eiger 9M
      cat >> XDS.INP << eof
@@ Line 926: / Line 1,196: @@
 UNTRUSTED_RECTANGLE= 0 3110 2717 2757
 eof
-   elif [ $NX == "4150"  -a $NY == "4371" ]; then
+   elif [ "$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 "$NY" == "4371" ]; then
 # Eiger 16M
      cat >> XDS.INP << eof
@@ Line 939: / Line 1,222: @@
 !EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER 16M DETECTOR + ONE PIXEL ON EACH SIDE
   UNTRUSTED_RECTANGLE= 1029 1042      0 4371
   UNTRUSTED_RECTANGLE= 2069 2082      0 4371
   UNTRUSTED_RECTANGLE= 3109 3122      0 4371
 eof
+  elif [ "$NX" == "4148" -a "$NY" == "4362" ]; then
+# Eiger2 16M ; v0.97 numbers from Andreas Förster
+    cat >> XDS.INP << eof
+!EXCLUSION OF HORIZONTAL DEAD AREAS OF THE EIGER2 16M DETECTOR
+ UNTRUSTED_RECTANGLE= 1028 1041      0 4363
+ UNTRUSTED_RECTANGLE= 2068 2081      0 4363
+ UNTRUSTED_RECTANGLE= 3108 3121      0 4363
+!EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER2 16M DETECTOR
+ UNTRUSTED_RECTANGLE=    0 4149    512  551
+ UNTRUSTED_RECTANGLE=    0 4149   1062 1101
+ UNTRUSTED_RECTANGLE=    0 4149   1612 1651
+ UNTRUSTED_RECTANGLE=    0 4149   2162 2201
+ UNTRUSTED_RECTANGLE=    0 4149   2712 2751
+ UNTRUSTED_RECTANGLE=    0 4149   3262 3301
+ UNTRUSTED_RECTANGLE=    0 4149   3812 3851
+eof
+  elif [ "$NX" == "2463" -a "$NY" == "5071" ]; then
+    : # handled above, before writing XDS.INP, untrusted regions come from site file
+  else
+    echo "**** WARNING ****"
+    echo "Unknown Pilatus or Eiger detector, add UNTRUSTED regions and SEGMENT information manually"
    fi
+fi
+# Mechanism to append detector-specific parameters without editing this file:
+# NOTE: some detectors don't set DET_SN so this is not always unique
+# If the detector name is present in $DET_SN, then use only $DET_SN
+if [ "$DET_SN" != "" ]; then
+  echo "$DET_SN" | grep -qi "$DET" && DET="$DET_SN" || DET="${DET}_$DET_SN"
+fi
+DET=$(echo $DET | sed 's/ /_/g;s/[^-_A-Za-z0-9]//g;')
+site_file="$HOME/.xds-site/$DET"
+if [ -f $site_file ]; then
+  echo Appending site parameters from: $site_file
+  echo "! Parameters from $site_file" >> XDS.INP
+  echo "Site parameters:"
+  cat $site_file | head -20
+  [ $(wc -l $site_file | awk '{print $1}') -gt 20 ] && echo "... (truncated)"
+  echo
+  # Only FRACTION_POLARIZATION and ROTATION_AXIS are commented out automatically because they
+  # are the most likely to not match defaults.
+  # For segmented detectors, also allow origin and distance to be replaced
+  # Also likely adjustments are UNTRUSTED regions and maybe SILICON, but those don't replace existing parameters
+  # Create a pattern like "XX\|YY" to search overriden parameters.
+  REDEF_TOKENS="POLARIZATION\|ROTATION_AXIS\|TRUSTED_REGION"
+  [ "$SEGMENTED" != "" ] && REDEF_TOKENS=$REDEF_TOKENS"\|ORGX\|ORGY\|DETECTOR_DISTANCE\|"
+  pattern=$(grep "$REDEF_TOKENS" $site_file | grep -v SEGMENT | uniq | awk 'match($0,/^ *(\w+) *=/,a){x=x"\\|"a[1];}END{print substr(x,3);}')
+  if [ "$pattern" != "" -a $(grep "^!! *\($pattern\)" XDS.INP) != ""]; then
+      sed 's/\(^ *\('$pattern'\) *=\)/!!!\1/;' XDS.INP >tmp1
+      echo "Overridden parameters:"
+      grep "^ *\($pattern\)" XDS.INP
+      echo
+      mv tmp1 XDS.INP
+  fi
+  cat $site_file >> XDS.INP
+else
+  if [ "$SEGMENTED" != "" ]; then
+    echo "**** Multi-SEGMENTed detector, site file is mandatory ****"
+  fi
+  echo "Detector specific parameters can be placed in: $site_file"
+  echo "! Detector specific parameters can be placed in:" >> XDS.INP
+  echo "!     $site_file" >> XDS.INP
+  echo "! FRACTION_OF_POLARIZATION, ROTATION_AXIS and TRUSTED_REGION will auto-comment the replaced parameters" >> XDS.INP
+  echo "! If the site file defines SEGMENTs then ORGX, ORGY, and DISTANCE may be overridden" >> XDS.INP
 fi
 echo XDS.INP is ready for use. The file has only the most important keywords.
-echo Full documentation, including complete detector templates, is at
+echo Full documentation, including complete detector templates, at xds.mr.mpg.de .
-echo http://www.mpimf-heidelberg.mpg.de/~kabsch/xds . More documentation in XDSwiki
+echo More documentation in wiki.uni-konstanz.de/xds/index.php .
-echo After running xds, inspect, using XDS-Viewer, at least the beamstop mask in
+echo After running xds, inspect at least the agreement of predicted and observed
-echo BKGPIX.cbf, and the agreement of predicted and observed spots in FRAME.cbf!
+echo spots in FRAME.cbf!
 rm -f tmp1 tmp2
+# end of generate_XDS.INP
 </pre>
+</div>
+</div>
 == System-wide or personal installation ==
 Ask your system adminstrator to cut-and-paste the script into e.g. /usr/local/bin/generate_XDS.INP, and to make it "executable".
+If you work with Eiger data, you may want to specify the environment variables NEGGIA_PATH or DURIN_PATH, to point to the correct path on your system of the Dectris' Neggia library, or the Durin plugin, respectively. This relieves users from having to change the LIB= line of XDS.INP for every data set. You should also insert that path into the Menu / Settings / "generic library" in [[XDSGUI]] .
-But you may also cut-and-paste the script from this webpage into a file in e.g. your home directory; the filename should be generate_XDS.INP. After creating the file, make it executable - e.g. if it's in your $HOME, use:
+But you may also cut-and-paste the script from this webpage into a file in e.g. your home directory (or better, into your ~/bin directory if that is in your $PATH); the filename should be generate_XDS.INP. After creating the file, make it executable - e.g. if it's in your $HOME, use:
   chmod +x ~/generate_XDS.INP
 After that, you can just run it in a similar way as if it were installed in your $PATH:
@@ Line 963: / Line 1,312: @@
 See also [[Generate_XDS.INP#Dependencies]] below, and the [[Installation]] article.
+== Copying generate_XDS.INP from XDSwiki webserver ==
+On Linux:
+ wget https://wiki.uni-konstanz.de/pub/linux_bin/generate_XDS.INP
+ chmod a+x generate_XDS.INP
+On Mac:
+ curl -o generate_XDS.INP https://wiki.uni-konstanz.de/pub/linux_bin/generate_XDS.INP
+ chmod a+x generate_XDS.INP
+See also [[Installation]].
 == Obtaining generate_XDS.INP from this webpage ==
@@ Line 968: / Line 1,326: @@
 Instead of cutting-and-pasting the lines of the script, you (or the system administrator) could just cut-and-paste the following four lines
 <pre>
-  wget http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/generate_XDS.INP -O - | \
+  wget http://wiki.uni-konstanz.de/xds/index.php/generate_XDS.INP -O - | \
     sed -e s/\&nbsp\;/\ /g -e s/\&gt\;/\>/g -e s/\&lt\;/\</g -e s/amp\;//g -e s/\&quot\;/\"/g -e s/\&\#\1\6\0\;/\ /g | \
-    sed '/# end of generate_XDS.INP/,$d' | awk '/^#/,/rm -f tmp1 tmp2/' > generate_XDS.INP
+    sed '/# end of generate_XDS.INP/,$d' | sed -n '/#!\/bin\/bash/,/# end of generate_XDS.INP/p' > generate_XDS.INP
   chmod +x generate_XDS.INP
 </pre>
 to copy the script from this website into an executable file generate_XDS.INP in your current directory. On a Mac (which does not seem to have wget), one could try
 <pre>
-  curl -L -o - http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/generate_XDS.INP | \
+  curl -L -o - http://wiki.uni-konstanz.de/xds/index.php/generate_XDS.INP | \
     sed -e s/\&nbsp\;/\ /g -e s/\&gt\;/\>/g -e s/\&lt\;/\</g -e s/amp\;//g -e s/\&quot\;/\"/g -e s/\&\#\1\6\0\;/\ /g | \
-    sed '/# end of generate_XDS.INP/,$d' | awk '/^#/,/rm -f tmp1 tmp2/' > generate_XDS.INP
+    sed '/# end of generate_XDS.INP/,$d' | sed -n '/#!\/bin\/bash/,/# end of generate_XDS.INP/p' > generate_XDS.INP
   chmod +x generate_XDS.INP
 </pre>
@@ Line 997: / Line 1,355: @@
 == Dependencies ==
 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> package, or specific packages (<code>gawk, sed, bc, grep, python</code> ...). Please note that to get the <code>strings</code> command on some Linux distributions, you need to install the <code>binutils</code> 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. 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.
+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.
-An easy way to check for missing programs is
+One way to check for missing programs is
-  which ls grep egrep awk cut cat echo wc bc head sed tail cp od python strings h5dump
+  #!/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)
@@ Line 1,011: / Line 1,374: @@
 See also [[Installation]].
+== Site Files ==
+Site files may be used to add or modify parameters for specific hardware configurations. The primary use is for SEGMENT definitions of multi-segment detectors, and may also override FRACTION_OF_POLARIZATION, ROTATION_AXIS, TRUSTED_REGION, or UNTRUSTED_* specific to a site configuration. The site file is named ~/.xds-site/<NAME>_<SN>. The exact name will be printed by generate_XDS.INP when it is executed.
+[https://wiki.uni-konstanz.de/pub/linux_bin/PILATUS_12M_SN_120-0100 Site file for PILATUS 12M-DLS detector for the I23 beamline at Diamond Light Source]:
+<div class="toccolours mw-collapsible mw-collapsed">
+Expand code section below (i.e. click on blue <code>[Expand]</code> at the end of this line if there is no code visible)
+<div class="mw-collapsible-content">
+<pre>
+!--------------------------------------------------------------
+! XDS Site file for Pilatus12M
+! Save as: ~/.xds-site/PILATUS_12M_SN_120-0100
+! SEGMENT definitions translated to align frame header beam
+! and distance, from segments refined against 20141016/germ8979
+!
+! generated by Juno Krahn
+! National Institute of Environmental Health Sciences, NIH
+!--------------------------------------------------------------
+! SEGMENT 1
+SEGMENT= 1 487 1 195
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00106  0.00008
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00023 -0.14270  0.98977
+SEGMENT_ORGX=     4.83
+SEGMENT_ORGY=   473.86
+SEGMENT_DISTANCE=  -190.77
+! SEGMENT 2
+SEGMENT= 495 981 1 195
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00094  0.00014
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00027 -0.14289  0.98974
+SEGMENT_ORGX=     4.81
+SEGMENT_ORGY=   474.08
+SEGMENT_DISTANCE=  -190.72
+! SEGMENT 3
+SEGMENT= 989 1475 1 195
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00011  0.00035
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00033 -0.14157  0.98993
+SEGMENT_ORGX=     3.52
+SEGMENT_ORGY=   472.75
+SEGMENT_DISTANCE=  -190.67
+! SEGMENT 4
+SEGMENT= 1483 1969 1 195
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00023 -0.00027
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00030 -0.14316  0.98970
+SEGMENT_ORGX=     3.49
+SEGMENT_ORGY=   473.57
+SEGMENT_DISTANCE=  -190.50
+! SEGMENT 5
+SEGMENT= 1977 2463 1 195
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00017 -0.00024
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00026 -0.14305  0.98972
+SEGMENT_ORGX=     3.83
+SEGMENT_ORGY=   473.58
+SEGMENT_DISTANCE=  -190.59
+! SEGMENT 6
+SEGMENT= 1 487 213 407
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00051  0.00011
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00011  0.00238  1.00000
+SEGMENT_ORGX=     3.82
+SEGMENT_ORGY=   309.94
+SEGMENT_DISTANCE=  -195.53
+! SEGMENT 7
+SEGMENT= 495 981 213 407
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00090 -0.00018
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00018  0.00238  1.00000
+SEGMENT_ORGX=     4.48
+SEGMENT_ORGY=   309.68
+SEGMENT_DISTANCE=  -195.51
+! SEGMENT 8
+SEGMENT= 989 1475 213 407
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00023 -0.00046
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00046  0.00229  1.00000
+SEGMENT_ORGX=     3.28
+SEGMENT_ORGY=   309.29
+SEGMENT_DISTANCE=  -195.33
+! SEGMENT 9
+SEGMENT= 1483 1969 213 407
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00020 -0.00009
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00009  0.00194  1.00000
+SEGMENT_ORGX=     3.31
+SEGMENT_ORGY=   310.20
+SEGMENT_DISTANCE=  -195.29
+! SEGMENT 10
+SEGMENT= 1977 2463 213 407
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00028 -0.00048
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00048  0.00221  1.00000
+SEGMENT_ORGX=     4.20
+SEGMENT_ORGY=   309.13
+SEGMENT_DISTANCE=  -195.44
+! SEGMENT 11
+SEGMENT= 1 487 425 619
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00021 -0.00034
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00036  0.14700  0.98914
+SEGMENT_ORGX=     3.79
+SEGMENT_ORGY=   146.46
+SEGMENT_DISTANCE=  -190.86
+! SEGMENT 12
+SEGMENT= 495 981 425 619
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00098  0.00012
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00002  0.14705  0.98913
+SEGMENT_ORGX=     5.09
+SEGMENT_ORGY=   146.20
+SEGMENT_DISTANCE=  -190.83
+! SEGMENT 13
+SEGMENT= 989 1475 425 619
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00034 -0.00060
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00065  0.14764  0.98904
+SEGMENT_ORGX=     4.25
+SEGMENT_ORGY=   144.79
+SEGMENT_DISTANCE=  -190.74
+! SEGMENT 14
+SEGMENT= 1483 1969 425 619
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00016 -0.00074
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00076  0.14716  0.98911
+SEGMENT_ORGX=     4.12
+SEGMENT_ORGY=   145.21
+SEGMENT_DISTANCE=  -190.69
+! SEGMENT 15
+SEGMENT= 1977 2463 425 619
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00023 -0.00055
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00051  0.14723  0.98910
+SEGMENT_ORGX=     3.95
+SEGMENT_ORGY=   145.25
+SEGMENT_DISTANCE=  -190.55
+! SEGMENT 16
+SEGMENT= 1 487 637 831
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00007  0.00022
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00019  0.28893  0.95735
+SEGMENT_ORGX=     3.45
+SEGMENT_ORGY=    -9.50
+SEGMENT_DISTANCE=  -176.83
+! SEGMENT 17
+SEGMENT= 495 981 637 831
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00070 -0.00020
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00039  0.28888  0.95736
+SEGMENT_ORGX=     4.70
+SEGMENT_ORGY=    -9.69
+SEGMENT_DISTANCE=  -176.81
+! SEGMENT 18
+SEGMENT= 989 1475 637 831
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00084 -0.00061
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00083  0.28961  0.95715
+SEGMENT_ORGX=     5.18
+SEGMENT_ORGY=   -11.24
+SEGMENT_DISTANCE=  -176.77
+! SEGMENT 19
+SEGMENT= 1483 1969 637 831
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00004 -0.00059
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00055  0.28951  0.95718
+SEGMENT_ORGX=     4.22
+SEGMENT_ORGY=   -10.88
+SEGMENT_DISTANCE=  -176.50
+! SEGMENT 20
+SEGMENT= 1977 2463 637 831
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00004 -0.00059
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00058  0.28889  0.95736
+SEGMENT_ORGX=     4.18
+SEGMENT_ORGY=   -10.47
+SEGMENT_DISTANCE=  -176.63
+! SEGMENT 21
+SEGMENT= 1 487 849 1043
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00014  0.00006
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00001  0.42489  0.90524
+SEGMENT_ORGX=     3.87
+SEGMENT_ORGY=  -149.76
+SEGMENT_DISTANCE=  -153.74
+! SEGMENT 22
+SEGMENT= 495 981 849 1043
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00076  0.00043
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00007  0.42509  0.90515
+SEGMENT_ORGX=     5.02
+SEGMENT_ORGY=  -149.85
+SEGMENT_DISTANCE=  -153.68
+! SEGMENT 23
+SEGMENT= 989 1475 849 1043
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00042 -0.00107
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00115  0.42569  0.90487
+SEGMENT_ORGX=     5.25
+SEGMENT_ORGY=  -152.03
+SEGMENT_DISTANCE=  -153.46
+! SEGMENT 24
+SEGMENT= 1483 1969 849 1043
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00011 -0.00050
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00041  0.42530  0.90505
+SEGMENT_ORGX=     4.09
+SEGMENT_ORGY=  -150.92
+SEGMENT_DISTANCE=  -153.42
+! SEGMENT 25
+SEGMENT= 1977 2463 849 1043
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00061 -0.00050
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00019  0.42520  0.90510
+SEGMENT_ORGX=     3.67
+SEGMENT_ORGY=  -150.36
+SEGMENT_DISTANCE=  -153.14
+! SEGMENT 26
+SEGMENT= 1 487 1061 1255
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00024 -0.00062
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00065  0.55176  0.83400
+SEGMENT_ORGX=     4.50
+SEGMENT_ORGY=  -267.14
+SEGMENT_DISTANCE=  -122.15
+! SEGMENT 27
+SEGMENT= 495 981 1061 1255
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00104  0.00037
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00026  0.55182  0.83396
+SEGMENT_ORGX=     5.05
+SEGMENT_ORGY=  -267.36
+SEGMENT_DISTANCE=  -122.12
+! SEGMENT 28
+SEGMENT= 989 1475 1061 1255
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00016 -0.00047
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00048  0.55207  0.83380
+SEGMENT_ORGX=     4.55
+SEGMENT_ORGY=  -267.71
+SEGMENT_DISTANCE=  -121.94
+! SEGMENT 29
+SEGMENT= 1483 1969 1061 1255
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00003 -0.00099
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00084  0.55221  0.83371
+SEGMENT_ORGX=     5.02
+SEGMENT_ORGY=  -268.34
+SEGMENT_DISTANCE=  -121.73
+! SEGMENT 30
+SEGMENT= 1977 2463 1061 1255
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00022 -0.00053
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00032  0.55182  0.83396
+SEGMENT_ORGX=     3.99
+SEGMENT_ORGY=  -267.40
+SEGMENT_DISTANCE=  -121.75
+! SEGMENT 31
+SEGMENT= 1 487 1273 1467
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00015  0.00013
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00001  0.66732  0.74477
+SEGMENT_ORGX=     4.14
+SEGMENT_ORGY=  -354.22
+SEGMENT_DISTANCE=   -82.50
+! SEGMENT 32
+SEGMENT= 495 981 1273 1467
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00063  0.00076
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00015  0.66760  0.74452
+SEGMENT_ORGX=     4.31
+SEGMENT_ORGY=  -354.30
+SEGMENT_DISTANCE=   -82.42
+! SEGMENT 33
+SEGMENT= 989 1475 1273 1467
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00011 -0.00026
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00027  0.66758  0.74454
+SEGMENT_ORGX=     4.54
+SEGMENT_ORGY=  -354.50
+SEGMENT_DISTANCE=   -82.31
+! SEGMENT 34
+SEGMENT= 1483 1969 1273 1467
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00046 -0.00045
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00003  0.66738  0.74472
+SEGMENT_ORGX=     3.67
+SEGMENT_ORGY=  -353.83
+SEGMENT_DISTANCE=   -82.19
+! SEGMENT 35
+SEGMENT= 1977 2463 1273 1467
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00007 -0.00091
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00063  0.66809  0.74408
+SEGMENT_ORGX=     4.46
+SEGMENT_ORGY=  -355.74
+SEGMENT_DISTANCE=   -81.76
+! SEGMENT 36
+SEGMENT= 1 487 1485 1679
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00016  0.00111
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00083  0.76825  0.64015
+SEGMENT_ORGX=     2.59
+SEGMENT_ORGY=  -404.52
+SEGMENT_DISTANCE=   -35.97
+! SEGMENT 37
+SEGMENT= 495 981 1485 1679
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00094  0.00104
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00005  0.76800  0.64045
+SEGMENT_ORGX=     4.62
+SEGMENT_ORGY=  -404.40
+SEGMENT_DISTANCE=   -36.21
+! SEGMENT 38
+SEGMENT= 989 1475 1485 1679
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00049 -0.00114
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00111  0.76871  0.63959
+SEGMENT_ORGX=     6.17
+SEGMENT_ORGY=  -405.99
+SEGMENT_DISTANCE=   -35.56
+! SEGMENT 39
+SEGMENT= 1483 1969 1485 1679
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00030 -0.00083
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00076  0.76828  0.64012
+SEGMENT_ORGX=     5.36
+SEGMENT_ORGY=  -405.83
+SEGMENT_DISTANCE=   -35.75
+! SEGMENT 40
+SEGMENT= 1977 2463 1485 1679
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00033 -0.00084
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00028  0.76806  0.64038
+SEGMENT_ORGX=     4.15
+SEGMENT_ORGY=  -404.69
+SEGMENT_DISTANCE=   -35.60
+! SEGMENT 41
+SEGMENT= 1 487 1697 1891
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00012  0.00028
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00004  0.85314  0.52169
+SEGMENT_ORGX=     3.87
+SEGMENT_ORGY=  -412.52
+SEGMENT_DISTANCE=    16.72
+! SEGMENT 42
+SEGMENT= 495 981 1697 1891
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00052  0.00053
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.85309  0.52176
+SEGMENT_ORGX=     4.44
+SEGMENT_ORGY=  -412.64
+SEGMENT_DISTANCE=    16.63
+! SEGMENT 43
+SEGMENT= 989 1475 1697 1891
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00025 -0.00126
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00045  0.85311  0.52173
+SEGMENT_ORGX=     5.35
+SEGMENT_ORGY=  -413.24
+SEGMENT_DISTANCE=    16.97
+! SEGMENT 44
+SEGMENT= 1483 1969 1697 1891
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00092 -0.00086
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00033  0.85325  0.52150
+SEGMENT_ORGX=     3.55
+SEGMENT_ORGY=  -411.91
+SEGMENT_DISTANCE=    17.21
+! SEGMENT 45
+SEGMENT= 1977 2463 1697 1891
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00008 -0.00113
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00052  0.85326  0.52149
+SEGMENT_ORGX=     5.13
+SEGMENT_ORGY=  -413.28
+SEGMENT_DISTANCE=    17.35
+! SEGMENT 46
+SEGMENT= 1 487 1909 2103
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00028 -0.00004
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00028  0.92003  0.39185
+SEGMENT_ORGX=     4.58
+SEGMENT_ORGY=  -374.02
+SEGMENT_DISTANCE=    74.51
+! SEGMENT 47
+SEGMENT= 495 981 1909 2103
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00049  0.00109
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00002  0.91985  0.39227
+SEGMENT_ORGX=     3.78
+SEGMENT_ORGY=  -374.06
+SEGMENT_DISTANCE=    74.25
+! SEGMENT 48
+SEGMENT= 989 1475 1909 2103
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00073 -0.00102
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00107  0.92009  0.39172
+SEGMENT_ORGX=     6.81
+SEGMENT_ORGY=  -374.77
+SEGMENT_DISTANCE=    74.74
+! SEGMENT 49
+SEGMENT= 1483 1969 1909 2103
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00050 -0.00059
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00023  0.91986  0.39226
+SEGMENT_ORGX=     3.55
+SEGMENT_ORGY=  -373.25
+SEGMENT_DISTANCE=    74.64
+! SEGMENT 50
+SEGMENT= 1977 2463 1909 2103
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00023 -0.00070
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00049  0.92007  0.39176
+SEGMENT_ORGX=     5.78
+SEGMENT_ORGY=  -374.22
+SEGMENT_DISTANCE=    74.74
+! SEGMENT 51
+SEGMENT= 1 487 2121 2315
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00035  0.00033
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00025  0.96695  0.25495
+SEGMENT_ORGX=     4.41
+SEGMENT_ORGY=  -285.55
+SEGMENT_DISTANCE=   135.47
+! SEGMENT 52
+SEGMENT= 495 981 2121 2315
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00057  0.00085
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00033  0.96701  0.25473
+SEGMENT_ORGX=     4.25
+SEGMENT_ORGY=  -285.70
+SEGMENT_DISTANCE=   135.50
+! SEGMENT 53
+SEGMENT= 989 1475 2121 2315
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00024 -0.00056
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00038  0.96692  0.25510
+SEGMENT_ORGX=     5.50
+SEGMENT_ORGY=  -286.05
+SEGMENT_DISTANCE=   135.50
+! SEGMENT 54
+SEGMENT= 1483 1969 2121 2315
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00038 -0.00100
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00062  0.96709  0.25444
+SEGMENT_ORGX=     6.40
+SEGMENT_ORGY=  -285.85
+SEGMENT_DISTANCE=   135.99
+! SEGMENT 55
+SEGMENT= 1977 2463 2121 2315
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00036 -0.00067
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00052  0.96712  0.25433
+SEGMENT_ORGX=     5.98
+SEGMENT_ORGY=  -285.86
+SEGMENT_DISTANCE=   135.96
+! SEGMENT 56
+SEGMENT= 1 487 2333 2527
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00051 -0.00020
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00053  0.99369  0.11217
+SEGMENT_ORGX=     5.92
+SEGMENT_ORGY=  -144.32
+SEGMENT_DISTANCE=   199.07
+! SEGMENT 57
+SEGMENT= 495 981 2333 2527
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00033  0.00099
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00021  0.99374  0.11172
+SEGMENT_ORGX=     3.79
+SEGMENT_ORGY=  -143.69
+SEGMENT_DISTANCE=   199.15
+! SEGMENT 58
+SEGMENT= 989 1475 2333 2527
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00067 -0.00123
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00080  0.99372  0.11190
+SEGMENT_ORGX=     7.88
+SEGMENT_ORGY=  -144.66
+SEGMENT_DISTANCE=   199.42
+! SEGMENT 59
+SEGMENT= 1483 1969 2333 2527
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00007 -0.00038
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00011  0.99374  0.11170
+SEGMENT_ORGX=     5.18
+SEGMENT_ORGY=  -143.35
+SEGMENT_DISTANCE=   199.36
+! SEGMENT 60
+SEGMENT= 1977 2463 2333 2527
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00080 -0.00014
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00081  0.99380  0.11117
+SEGMENT_ORGX=     6.82
+SEGMENT_ORGY=  -144.43
+SEGMENT_DISTANCE=   199.40
+! SEGMENT 61
+SEGMENT= 1 487 2545 2739
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00000  0.00000
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00000  0.99944 -0.03352
+SEGMENT_ORGX=     4.09
+SEGMENT_ORGY=    52.67
+SEGMENT_DISTANCE=   263.82
+! SEGMENT 62
+SEGMENT= 495 981 2545 2739
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00015  0.00057
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.99942 -0.03399
+SEGMENT_ORGX=     3.77
+SEGMENT_ORGY=    53.04
+SEGMENT_DISTANCE=   264.14
+! SEGMENT 63
+SEGMENT= 989 1475 2545 2739
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00005  0.00096
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00001  0.99941 -0.03430
+SEGMENT_ORGX=     2.71
+SEGMENT_ORGY=    53.88
+SEGMENT_DISTANCE=   264.03
+! SEGMENT 64
+SEGMENT= 1483 1969 2545 2739
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00000  0.00000
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00000  0.99944 -0.03352
+SEGMENT_ORGX=     4.09
+SEGMENT_ORGY=    52.67
+SEGMENT_DISTANCE=   263.82
+! SEGMENT 65
+SEGMENT= 1977 2463 2545 2739
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00000  0.00000
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00000  0.99944 -0.03352
+SEGMENT_ORGX=     4.09
+SEGMENT_ORGY=    52.67
+SEGMENT_DISTANCE=   263.82
+! SEGMENT 66
+SEGMENT= 1 487 2757 2951
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00049  0.00114
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00068  0.98402 -0.17805
+SEGMENT_ORGX=     4.00
+SEGMENT_ORGY=   303.18
+SEGMENT_DISTANCE=   328.29
+! SEGMENT 67
+SEGMENT= 495 981 2757 2951
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00038  0.00066
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00049  0.98400 -0.17816
+SEGMENT_ORGX=     4.55
+SEGMENT_ORGY=   303.20
+SEGMENT_DISTANCE=   328.34
+! SEGMENT 68
+SEGMENT= 989 1475 2757 2951
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00032 -0.00068
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00019  0.98391 -0.17866
+SEGMENT_ORGX=     6.24
+SEGMENT_ORGY=   304.40
+SEGMENT_DISTANCE=   328.74
+! SEGMENT 69
+SEGMENT= 1483 1969 2757 2951
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00037 -0.00113
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00016  0.98397 -0.17834
+SEGMENT_ORGX=     7.48
+SEGMENT_ORGY=   303.70
+SEGMENT_DISTANCE=   328.88
+! SEGMENT 70
+SEGMENT= 1977 2463 2757 2951
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00016 -0.00027
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00011  0.98399 -0.17824
+SEGMENT_ORGX=     5.61
+SEGMENT_ORGY=   303.71
+SEGMENT_DISTANCE=   328.44
+! SEGMENT 71
+SEGMENT= 1 487 2969 3163
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00030 -0.00024
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00021  0.94770 -0.31916
+SEGMENT_ORGX=     5.64
+SEGMENT_ORGY=   608.83
+SEGMENT_DISTANCE=   391.30
+! SEGMENT 72
+SEGMENT= 495 981 2969 3163
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00012  0.00040
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00024  0.94756 -0.31957
+SEGMENT_ORGX=     4.12
+SEGMENT_ORGY=   609.89
+SEGMENT_DISTANCE=   391.43
+! SEGMENT 73
+SEGMENT= 989 1475 2969 3163
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00058 -0.00069
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00033  0.94764 -0.31935
+SEGMENT_ORGX=     7.12
+SEGMENT_ORGY=   609.07
+SEGMENT_DISTANCE=   391.50
+! SEGMENT 74
+SEGMENT= 1483 1969 2969 3163
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00048 -0.00088
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.94769 -0.31918
+SEGMENT_ORGX=     7.06
+SEGMENT_ORGY=   608.83
+SEGMENT_DISTANCE=   391.56
+! SEGMENT 75
+SEGMENT= 1977 2463 2969 3163
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00165 -0.00010
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00153  0.94753 -0.31967
+SEGMENT_ORGX=     8.87
+SEGMENT_ORGY=   606.87
+SEGMENT_DISTANCE=   391.76
+! SEGMENT 76
+SEGMENT= 1 487 3181 3375
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00041 -0.00026
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00025  0.89152 -0.45299
+SEGMENT_ORGX=     5.40
+SEGMENT_ORGY=   964.61
+SEGMENT_DISTANCE=   450.92
+! SEGMENT 77
+SEGMENT= 495 981 3181 3375
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00004  0.00066
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00026  0.89140 -0.45322
+SEGMENT_ORGX=     3.47
+SEGMENT_ORGY=   965.43
+SEGMENT_DISTANCE=   450.97
+! SEGMENT 78
+SEGMENT= 989 1475 3181 3375
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00007 -0.00097
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00038  0.89142 -0.45318
+SEGMENT_ORGX=     5.83
+SEGMENT_ORGY=   965.97
+SEGMENT_DISTANCE=   451.19
+! SEGMENT 79
+SEGMENT= 1483 1969 3181 3375
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00042 -0.00120
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00017  0.89131 -0.45339
+SEGMENT_ORGX=     7.27
+SEGMENT_ORGY=   966.72
+SEGMENT_DISTANCE=   451.51
+! SEGMENT 80
+SEGMENT= 1977 2463 3181 3375
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00012  0.00005
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00013  0.89154 -0.45293
+SEGMENT_ORGX=     4.23
+SEGMENT_ORGY=   964.23
+SEGMENT_DISTANCE=   450.89
+! SEGMENT 81
+SEGMENT= 1 487 3393 3587
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00041  0.00034
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00053  0.81635 -0.57756
+SEGMENT_ORGX=     4.73
+SEGMENT_ORGY=  1370.46
+SEGMENT_DISTANCE=   506.46
+! SEGMENT 82
+SEGMENT= 495 981 3393 3587
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00031 -0.00018
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00015  0.81619 -0.57779
+SEGMENT_ORGX=     5.45
+SEGMENT_ORGY=  1371.41
+SEGMENT_DISTANCE=   506.67
+! SEGMENT 83
+SEGMENT= 989 1475 3393 3587
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00062 -0.00059
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.81642 -0.57746
+SEGMENT_ORGX=     7.02
+SEGMENT_ORGY=  1370.21
+SEGMENT_DISTANCE=   506.58
+! SEGMENT 84
+SEGMENT= 1483 1969 3393 3587
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00070 -0.00071
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00016  0.81619 -0.57778
+SEGMENT_ORGX=     7.44
+SEGMENT_ORGY=  1371.37
+SEGMENT_DISTANCE=   506.88
+! SEGMENT 85
+SEGMENT= 1977 2463 3393 3587
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00098 -0.00041
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00056  0.81610 -0.57791
+SEGMENT_ORGX=     7.74
+SEGMENT_ORGY=  1370.96
+SEGMENT_DISTANCE=   507.00
+! SEGMENT 86
+SEGMENT= 1 487 3605 3799
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00117  0.00085
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00026  0.72365 -0.69017
+SEGMENT_ORGX=    -0.95
+SEGMENT_ORGY=  1822.59
+SEGMENT_DISTANCE=   556.73
+! SEGMENT 87
+SEGMENT= 495 981 3605 3799
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00032  0.00058
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.72347 -0.69035
+SEGMENT_ORGX=     1.93
+SEGMENT_ORGY=  1823.31
+SEGMENT_DISTANCE=   556.80
+! SEGMENT 88
+SEGMENT= 989 1475 3605 3799
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00037 -0.00043
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00003  0.72375 -0.69006
+SEGMENT_ORGX=     5.71
+SEGMENT_ORGY=  1822.09
+SEGMENT_DISTANCE=   556.81
+! SEGMENT 89
+SEGMENT= 1483 1969 3605 3799
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00077 -0.00057
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00017  0.72366 -0.69016
+SEGMENT_ORGX=     7.82
+SEGMENT_ORGY=  1822.42
+SEGMENT_DISTANCE=   557.04
+! SEGMENT 90
+SEGMENT= 1977 2463 3605 3799
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00064 -0.00079
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00008  0.72355 -0.69027
+SEGMENT_ORGX=     7.16
+SEGMENT_ORGY=  1823.19
+SEGMENT_DISTANCE=   557.18
+! SEGMENT 91
+SEGMENT= 1 487 3817 4011
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00020  0.00050
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00052  0.61513 -0.78843
+SEGMENT_ORGX=     4.08
+SEGMENT_ORGY=  2316.53
+SEGMENT_DISTANCE=   600.68
+! SEGMENT 92
+SEGMENT= 495 981 3817 4011
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00045  0.00073
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00030  0.61597 -0.78777
+SEGMENT_ORGX=     1.75
+SEGMENT_ORGY=  2312.82
+SEGMENT_DISTANCE=   600.29
+! SEGMENT 93
+SEGMENT= 989 1475 3817 4011
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00007 -0.00044
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00030  0.61591 -0.78782
+SEGMENT_ORGX=     4.50
+SEGMENT_ORGY=  2313.65
+SEGMENT_DISTANCE=   600.46
+! SEGMENT 94
+SEGMENT= 1483 1969 3817 4011
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00096  0.00050
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00099  0.61532 -0.78828
+SEGMENT_ORGX=     7.42
+SEGMENT_ORGY=  2314.13
+SEGMENT_DISTANCE=   600.64
+! SEGMENT 95
+SEGMENT= 1977 2463 3817 4011
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00022 -0.00030
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00010  0.61556 -0.78809
+SEGMENT_ORGX=     5.16
+SEGMENT_ORGY=  2315.08
+SEGMENT_DISTANCE=   600.62
+! SEGMENT 96
+SEGMENT= 1 487 4029 4223
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00053  0.00024
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00047  0.49448 -0.86919
+SEGMENT_ORGX=     5.67
+SEGMENT_ORGY=  2840.04
+SEGMENT_DISTANCE=   636.75
+! SEGMENT 97
+SEGMENT= 495 981 4029 4223
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00022  0.00073
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00074  0.49423 -0.86933
+SEGMENT_ORGX=     4.46
+SEGMENT_ORGY=  2840.73
+SEGMENT_DISTANCE=   636.83
+! SEGMENT 98
+SEGMENT= 989 1475 4029 4223
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00092 -0.00030
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00020  0.49510 -0.86884
+SEGMENT_ORGX=     8.05
+SEGMENT_ORGY=  2837.31
+SEGMENT_DISTANCE=   636.77
+! SEGMENT 99
+SEGMENT= 1483 1969 4029 4223
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00018  0.00027
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00032  0.49433 -0.86928
+SEGMENT_ORGX=     4.71
+SEGMENT_ORGY=  2840.07
+SEGMENT_DISTANCE=   636.77
+! SEGMENT 100
+SEGMENT= 1977 2463 4029 4223
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00091 -0.00047
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00004  0.49460 -0.86912
+SEGMENT_ORGX=     8.26
+SEGMENT_ORGY=  2839.42
+SEGMENT_DISTANCE=   637.08
+! SEGMENT 101
+SEGMENT= 1 487 4241 4435
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00032  0.00022
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00032  0.36345 -0.93161
+SEGMENT_ORGX=     5.33
+SEGMENT_ORGY=  3390.42
+SEGMENT_DISTANCE=   664.77
+! SEGMENT 102
+SEGMENT= 495 981 4241 4435
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00027  0.00044
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00031  0.36324 -0.93169
+SEGMENT_ORGX=     2.96
+SEGMENT_ORGY=  3391.32
+SEGMENT_DISTANCE=   664.69
+! SEGMENT 103
+SEGMENT= 989 1475 4241 4435
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00101  0.00002
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00038  0.36357 -0.93157
+SEGMENT_ORGX=     8.16
+SEGMENT_ORGY=  3389.42
+SEGMENT_DISTANCE=   664.85
+! SEGMENT 104
+SEGMENT= 1483 1969 4241 4435
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00059 -0.00019
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00003  0.36334 -0.93166
+SEGMENT_ORGX=     6.56
+SEGMENT_ORGY=  3390.71
+SEGMENT_DISTANCE=   664.86
+! SEGMENT 105
+SEGMENT= 1977 2463 4241 4435
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00173 -0.00028
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00036  0.36352 -0.93159
+SEGMENT_ORGX=    11.50
+SEGMENT_ORGY=  3389.42
+SEGMENT_DISTANCE=   665.23
+! SEGMENT 106
+SEGMENT= 1 487 4453 4647
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00058  0.00007
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00020  0.22382 -0.97463
+SEGMENT_ORGX=     6.33
+SEGMENT_ORGY=  3964.77
+SEGMENT_DISTANCE=   684.01
+! SEGMENT 107
+SEGMENT= 495 981 4453 4647
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00071 -0.00041
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00055  0.22448 -0.97448
+SEGMENT_ORGX=     1.76
+SEGMENT_ORGY=  3962.92
+SEGMENT_DISTANCE=   683.89
+! SEGMENT 108
+SEGMENT= 989 1475 4453 4647
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00065  0.00001
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00015  0.22437 -0.97450
+SEGMENT_ORGX=     6.92
+SEGMENT_ORGY=  3962.37
+SEGMENT_DISTANCE=   684.06
+! SEGMENT 109
+SEGMENT= 1483 1969 4453 4647
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00073 -0.00120
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00101  0.22429 -0.97452
+SEGMENT_ORGX=     7.71
+SEGMENT_ORGY=  3964.48
+SEGMENT_DISTANCE=   684.23
+! SEGMENT 110
+SEGMENT= 1977 2463 4453 4647
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00052 -0.00035
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00022  0.22472 -0.97442
+SEGMENT_ORGX=     6.51
+SEGMENT_ORGY=  3961.51
+SEGMENT_DISTANCE=   684.03
+! SEGMENT 111
+SEGMENT= 1 487 4665 4859
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00029  0.00012
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00010  0.08035 -0.99677
+SEGMENT_ORGX=     2.86
+SEGMENT_ORGY=  4547.50
+SEGMENT_DISTANCE=   693.99
+! SEGMENT 112
+SEGMENT= 495 981 4665 4859
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00088 -0.00026
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00033  0.08081 -0.99673
+SEGMENT_ORGX=     0.34
+SEGMENT_ORGY=  4546.02
+SEGMENT_DISTANCE=   693.92
+! SEGMENT 113
+SEGMENT= 989 1475 4665 4859
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00118 -0.00039
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00029  0.07994 -0.99680
+SEGMENT_ORGX=     8.96
+SEGMENT_ORGY=  4549.58
+SEGMENT_DISTANCE=   694.25
+! SEGMENT 114
+SEGMENT= 1483 1969 4665 4859
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00068  0.00041
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00047  0.07984 -0.99681
+SEGMENT_ORGX=     6.59
+SEGMENT_ORGY=  4548.65
+SEGMENT_DISTANCE=   694.25
+! SEGMENT 115
+SEGMENT= 1977 2463 4665 4859
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00057 -0.00031
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00026  0.08104 -0.99671
+SEGMENT_ORGX=     6.47
+SEGMENT_ORGY=  4545.15
+SEGMENT_DISTANCE=   694.14
+! SEGMENT 116
+SEGMENT= 1 487 4877 5071
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00100  0.00013
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00007 -0.06472 -0.99790
+SEGMENT_ORGX=     7.84
+SEGMENT_ORGY=  5134.69
+SEGMENT_DISTANCE=   694.61
+! SEGMENT 117
+SEGMENT= 495 981 4877 5071
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00023 -0.00039
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00038 -0.06512 -0.99788
+SEGMENT_ORGX=     2.94
+SEGMENT_ORGY=  5136.66
+SEGMENT_DISTANCE=   694.59
+! SEGMENT 118
+SEGMENT= 989 1475 4877 5071
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00054  0.00036
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00033 -0.06446 -0.99792
+SEGMENT_ORGX=     6.18
+SEGMENT_ORGY=  5133.17
+SEGMENT_DISTANCE=   694.74
+! SEGMENT 119
+SEGMENT= 1483 1969 4877 5071
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000  0.00061 -0.00046
+DIRECTION_OF_SEGMENT_Y-AXIS= -0.00041 -0.06543 -0.99786
+SEGMENT_ORGX=     1.83
+SEGMENT_ORGY=  5138.36
+SEGMENT_DISTANCE=   694.32
+! SEGMENT 120
+SEGMENT= 1977 2463 4877 5071
+DIRECTION_OF_SEGMENT_X-AXIS=  1.00000 -0.00049  0.00007
+DIRECTION_OF_SEGMENT_Y-AXIS=  0.00004 -0.06464 -0.99791
+SEGMENT_ORGX=     6.44
+SEGMENT_ORGY=  5134.23
+SEGMENT_DISTANCE=   694.72
+</pre>
+</div>
+</div>
 == 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 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 a 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.
+* 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. We have only just started the article [[Beamline notes]], and the frame headers do not have this information, so the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction.
+* At some beamlines, the ROTATION_AXIS needs to 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, but for some beamlines the correct value has been implemented in the script. For other beamlines, the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction of XDS.INP. The correct choice can be enforced by you with a [[Generate_XDS.INP#Site_Files|site file]]. 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 certain 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 ==

Generate XDS.INP: Difference between revisions

Generate XDS.INP (view source)

Revision as of 17:24, 6 June 2024