Generate XDS.INP

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Revision as of 16:00, 28 March 2012 by Kay (talk | contribs) (→‎The script)
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This script generates XDS.INP based on a list of frame names supplied on the commandline. It currently works for MarCCD, ADSC and Pilatus detectors; since this is just a bash script, extension to other detectors is very easy.

Usage

Usage is just (don't forget the quotation marks!):

generate_XDS.INP "frms/mydata_1_???.img"

XDS supports bzip2-ed frames. Thus, when specifying the frame name parameter of the script, you should leave out any .bz2 extension.

The script

#!/bin/bash # purpose: generate XDS.INP # # tested with some datasets from ALS, SSRL, SLS, ESRF and BESSY; only MARCCD, ADSC/SMV, PILATUS 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 # revision 0.23 . KD 1/2012 - add UNTRUSTED_QUADRILATERAL, remove MINIMUM_ZETA (0.05 is default now) # revision 0.24 . KD 3/2012 - remove revision 0.10 since XDS now takes much longer paths REVISION="0.24 (28-Mar-2012)" # # usage: e.g. generate_XDS.INP "frms/mydata_1_???.img" # make sure to have the two quotation marks ! # the ? are wildcards for the frame numbers. # # limitations: # - frame numbers are assumed to start with 1 and run consecutively # # 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) # # notes for debugging of the script: # - add the -v option to the 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 http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/generate_XDS.INP if [ "$1" == "help" ] || [ "$1" == "-help" ] || [ "$1" == "-h" ]; then echo usage: generate_XDS.INP \"frms/mydata_1_???.img\" \(_with_ the quotation marks!\) echo if the frames are compressed with bzip2, leave out the .bz2 extension! exit fi # # defaults: # DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX" 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 # see how we are called: NAME_TEMPLATE_OF_DATA_FRAMES="$1" # 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 /bin/ls -C1 $1 $1.bz2 2>/dev/null | egrep -v "_00000.cbf|_000.img" > tmp1 || exit 1 # we can continue - the frames are found # set upper limit of DATA_RANGE to number of frames (see "limitations" above) DATA_RANGE=`wc -l tmp1 | awk '{print $1}'` # set upper limit of SPOT_RANGE to half of DATA_RANGE, but not less than 1 SPOT_RANGE=`echo "scale=0; $DATA_RANGE/2" | bc -l` SPOT_RANGE=`echo "if ($SPOT_RANGE<1) 1;if ($SPOT_RANGE>1) $SPOT_RANGE" | bc -l` echo DATA_RANGE=1 $DATA_RANGE # find out detector type DET=XXX FIRSTFRAME=`head -1 tmp1` echo $FIRSTFRAME | grep -q bz2 && bzcat $FIRSTFRAME > tmp1 && FIRSTFRAME=tmp1 strings $FIRSTFRAME > tmp2 egrep -q 'marccd|Corrected' tmp2 && DET=mccd grep -q PILATUS tmp2 && DET=pilatus grep -q BEAM_CENTER_X tmp2 && DET=adsc # identify other detector types in the same way (MAR IP would be straightforward) # parse ASCII header of first frame if [ "$DET" == "XXX" ]; then echo "this is not a MAR, ADSC/SMV or PILATUS detector - fill in XXX values manually!" DETECTOR="XXX MINIMUM_VALID_PIXEL_VALUE=XXX OVERLOAD=XXX" # find parameters of first frame elif [ "$DET" == "mccd" ]; then echo Data from a MarCCD detector DETECTOR="CCDCHESS MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65500" SENSOR_THICKNESS=0.01 # use first frame of dataset to obtain parameters # offsets are documented; values can be find in mccd_xdsparams.pl script let SKIP=1024+80 NX=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') let SKIP=$SKIP+4 NY=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') let SKIP=1720 DETECTOR_DISTANCE=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') DETECTOR_DISTANCE=`echo "scale=3; $DETECTOR_DISTANCE/1000" | bc -l` let SKIP=1024+256+128+256+4 ORGX=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') ORGX=`echo "scale=2; $ORGX/1000" | bc -l ` let SKIP=$SKIP+4 ORGY=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') ORGY=`echo "scale=2; $ORGY/1000" | bc -l ` let SKIP=1024+256+128+256+44 PHISTART=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') let SKIP=1024+256+128+256+76 PHIEND=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') OSCILLATION_RANGE=`echo "scale=3; ($PHIEND-($PHISTART))/1000" | bc -l` let SKIP=1024+256+128+256+128+4 QX=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | head -1 | awk '{print $2}') QX=`echo "scale=10; $QX/1000000" |bc -l ` let SKIP=$SKIP+4 QY=$(od -t dI --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | 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 --skip-bytes=$SKIP --read-bytes=4 $FIRSTFRAME | 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 [ "$DET" == "adsc" ]; then DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000" echo Data from ADSC detector. Obtaining ORGX, ORGY depends on beamline setup: SENSOR_THICKNESS=0.01 sed s/\;// tmp2 > tmp1 mv tmp1 tmp2 # find X_RAY_WAVELENGTH: X_RAY_WAVELENGTH=`grep WAVELENGTH tmp2 | head -1 | sed s/WAVELENGTH=//` # find NX, QX, ORGX and ORGY: NX=`grep SIZE1 tmp2 | tail -1 | sed s/SIZE1=//` QX=`grep PIXEL_SIZE tmp2 | sed s/PIXEL_SIZE=//` # FIXME - next 2 lines should be done properly, from header NY=$NX 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 - # at ESRF and ... (pls fill in!) the following should be used: ORGX=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l ` ORGY=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l ` echo - at ESRF BLs use: ORGX=$ORGX ORGY=$ORGY # this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ... ORGX=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l ` ORGY=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l ` echo - at e.g. ALS 5.0.3 use: ORGX=$ORGX ORGY=$ORGY # this 3rd alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2, ... ORGX=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l ` ORGY=`echo "scale=1; $NX-$BEAM_CENTER_Y/$QX" | bc -l ` echo - at e.g. ALS 8.2.2 use: ORGX=$ORGX ORGY=$ORGY - this is written to XDS.INP # the latter alternative is written into the generated XDS.INP ! You have to correct this manually in XDS.INP, or adjust this script. # find DETECTOR_DISTANCE and OSCILLATION_RANGE: DETECTOR_DISTANCE=`grep DISTANCE tmp2 | sed s/DISTANCE=//` OSCILLATION_RANGE=`grep OSC_RANGE tmp2 | sed s/OSC_RANGE=//` elif [ "$DET" == "pilatus" ]; then DETECTOR="PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048576 !PILATUS" QX=0.172 QY=0.172 echo Data from a Pilatus detector sed s/#// tmp2 > tmp1 mv tmp1 tmp2 # find SENSOR_THICKNESS: SENSOR_THICKNESS=`grep thickness tmp2 | sed -e s/'Silicon 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: ORGX=`grep Beam_xy tmp2 | sed -e s/\(// -e s/\)// -e s/\,// | awk '{print $2}'` ORGY=`grep Beam_xy tmp2 | sed -e s/\(// -e s/\)// -e s/\,// | awk '{print $3}'` # find DETECTOR_DISTANCE and OSCILLATION_RANGE: DETECTOR_DISTANCE=`awk '/distance/{print $2}' tmp2` DETECTOR_DISTANCE=`echo "$DETECTOR_DISTANCE*1000" | bc -l` OSCILLATION_RANGE=`awk '/Angle/{print $2}' tmp2` else echo should never come here exit 1 fi echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv ! echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE echo OSCILLATION_RANGE= $OSCILLATION_RANGE echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH # now we know everything that is required to generate XDS.INP cat > XDS.INP << eof ! written by generate_XDS.INP version $REVISION JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT ORGX= $ORGX ORGY= $ORGY ! check these values with adxv ! DETECTOR_DISTANCE= $DETECTOR_DISTANCE OSCILLATION_RANGE= $OSCILLATION_RANGE 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=1 $DATA_RANGE SPOT_RANGE=1 $SPOT_RANGE ! BACKGROUND_RANGE=1 10 ! rather use defaults (first 5 degree of rotation) SPACE_GROUP_NUMBER=0 ! 0 if unknown UNIT_CELL_CONSTANTS= 70 80 90 90 90 90 ! put correct values if known INCLUDE_RESOLUTION_RANGE=50 0 ! after CORRECT, insert high resol limit; re-run CORRECT FRIEDEL'S_LAW=FALSE ! This acts only on the CORRECT step ! If the anom signal turns out to be, or is known to be, very low or absent, ! use FRIEDEL'S_LAW=TRUE instead (or comment out the line); re-run CORRECT ! remove the "!" in the following line: ! STRICT_ABSORPTION_CORRECTION=TRUE ! if the anomalous signal is strong: in that case, in CORRECT.LP the three ! "CHI^2-VALUE OF FIT OF CORRECTION FACTORS" values are significantly> 1, e.g. 1.5 ! ! exclude (mask) untrusted areas of detector, e.g. beamstop shadow : ! UNTRUSTED_RECTANGLE= 1800 1950 2100 2150 ! x-min x-max y-min y-max ! repeat ! UNTRUSTED_ELLIPSE= 2034 2070 1850 2240 ! x-min x-max y-min y-max ! if needed ! UNTRUSTED_QUADRILATERAL= x1 y1 x2 y2 x3 y3 x4 y4 ! see documentation ! ! parameters with changes wrt default values: TRUSTED_REGION=0.00 1.2 ! partially use corners of detectors; 1.41421=full use VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=7000. 30000. ! often 8000 is ok STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3) MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high ! close spots: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3, e.g. to 4 and 2 REFINE(INTEGRATE)=CELL BEAM ORIENTATION ! AXIS DISTANCE ! parameters specifically for this detector and beamline: DETECTOR= $DETECTOR SENSOR_THICKNESS= $SENSOR_THICKNESS ! 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) NX= $NX NY= $NY QX= $QX QY= $QY ! to make CORRECT happy if frames are unavailable DIRECTION_OF_DETECTOR_X-AXIS=1 0 0 DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0 INCIDENT_BEAM_DIRECTION=0 0 1 ROTATION_AXIS=1 0 0 ! at e.g. SERCAT ID-22, APS 19-ID, Australian Synchrotron this needs to be -1 0 0 FRACTION_OF_POLARIZATION=0.98 ! better value is provided by beamline staff! POLARIZATION_PLANE_NORMAL=0 1 0 eof if [ "$DET" == "pilatus" ]; then if [ $NX == "1475" ]; then cat >> XDS.INP << eof !EXCLUSION OF VERTICAL DEAD AREAS OF THE PILATUS 2M DETECTOR UNTRUSTED_RECTANGLE= 486 496 0 1680 UNTRUSTED_RECTANGLE= 980 990 0 1680 !EXCLUSION OF HORIZONTAL DEAD AREAS OF THE PILATUS 2M DETECTOR UNTRUSTED_RECTANGLE= 0 1476 194 214 UNTRUSTED_RECTANGLE= 0 1476 406 426 UNTRUSTED_RECTANGLE= 0 1476 618 638 UNTRUSTED_RECTANGLE= 0 1476 830 850 UNTRUSTED_RECTANGLE= 0 1476 1042 1062 UNTRUSTED_RECTANGLE= 0 1476 1254 1274 UNTRUSTED_RECTANGLE= 0 1476 1466 1486 eof # elif [ $NX == "2463" ]; then # cat >> XDS.INP << eof #eof fi 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 http://www.mpimf-heidelberg.mpg.de/~kabsch/xds . More documentation in XDSwiki echo After running xds, inspect, using XDS-Viewer, at least the beamstop mask in echo BKGPIX.cbf, and the agreement of predicted and observed spots in FRAME.cbf! rm -f tmp1 tmp2

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".

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:

chmod +x ~/generate_XDS.INP

After that, you can just run it in the same way as if it were installed in your $PATH:

~/generate_XDS.INP "frms/mydata_1_???.img"

By using your own file, you can easily update to the latest revision, or even change the script, without having to bother the system administrator.

Generating generate_XDS.INP from this webpage

Instead of cutting-and-pasting the lines of the script, you (or the system administrator) could just cut-and-paste the following four lines

 wget http://strucbio.biologie.uni-konstanz.de/xdswiki/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/" "/\ /g | \
   awk '/^#/,/rm -f tmp1 tmp2/' > generate_XDS.INP
 chmod +x generate_XDS.INP

to copy the script from this website into an executable file generate_XDS.INP in your current directory.