Generate XDS.INP

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="0.22 (02-Dec-2011)"                                                                                
#                                                                                                            
# 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"                                                                                

# check that the image template name does not exceed 72 characters
# and set a link if necessary                                     
if [ ${#1} -gt 72 ]; then                                         
    TMP_PATH=$(/bin/ls -C1 $1 $1.bz2 2>/dev/null | head -1)       
    TMP_FILENAME=$(basename ${TMP_PATH})                          
    if [ ${#TMP_FILENAME} -gt 65 ]; then                          
        echo "---> Unable to proceed: image filename "            
        echo "--->  \"${TMP_FILENAME}\""                          
        echo "---> exceeds 72 characters."                        
        echo "---> Please rename files or set links."             
        exit                                                      
    else                                                          
        echo "---> Warning: Template name exceeds 72 characters. Setting link \"images\""
        echo "              to image directory"                                          
        TMP_DIRNAME=$(dirname ${TMP_PATH})                                               
        if [ -e "images" ]; then                                                         
            echo "***  Error:   The file or directory \"images\" already exists. Please remove"
            echo "              and re-run."                                                   
            exit                                                                               
        else                                                                                   
            ln -s ${TMP_DIRNAME} images                                                        
        fi                                                                                     
        NAME_TEMPLATE_OF_DATA_FRAMES="images/${1##/*/}"                                        
# KD 30.3.11 I believe the previous line should be changed to:                                 
#      NAME_TEMPLATE_OF_DATA_FRAMES="images/${TMP_FILENAME}"                                   
# but I have not had the time to properly test this                                            
        echo "              Using template filename \"${NAME_TEMPLATE_OF_DATA_FRAMES}\""       
    fi                                                                                         
fi                                                                                             

# 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
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
!
! 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
MINIMUM_ZETA=0.05        ! integrate close to the Lorentz zone; 0.15 is default
STRONG_PIXEL=6           ! 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 | \
  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.