Generate XDS.INP: Difference between revisions

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→‎The script: small fixes
(→‎The script: first implementation of MAR345)
(→‎The script: small fixes)
Line 98: Line 98:
NX=XXX                                                                                                           
NX=XXX                                                                                                           
NY=XXX                                                                                                           
NY=XXX                                                                                                           
SENSOR_THICKNESS=0                                                                                              
SENSOR_THICKNESS=0  
TRUSTED_REGION="0.0 1.2 ! partially use corners of detector (0 1.4143: use all pixels)"                                                                                         
# see how we are called:                                                                                         
# see how we are called:                                                                                         
NAME_TEMPLATE_OF_DATA_FRAMES="$1"
NAME_TEMPLATE_OF_DATA_FRAMES="$1"
Line 313: Line 314:
elif [ "$DET" == "MAR345" ]; then
elif [ "$DET" == "MAR345" ]; then
    
    
  echo  -ne "Data from a Mar345 image plate detector "
  echo  "Data from a Mar345 image plate detector"
  DETECTOR="MAR345  MINIMUM_VALID_PIXEL_VALUE=0  OVERLOAD=130000"
  DETECTOR="MAR345  MINIMUM_VALID_PIXEL_VALUE=0  OVERLOAD=130000"
  NX=`grep FORMAT tmp2 | awk '{print $2}'`
  NX=`grep FORMAT tmp2 | awk '{print $2}'`
  NY=$NX
  NY=$NX
QX=`awk /PIXEL/'{print $3}'`
QY=`awk /PIXEL/'{print $5}'`
QX=`echo $QX / 1000 | bc`
QY=`echo $QY / 1000 | bc`
  if grep -q 'CENTER' tmp2; then
  if grep -q 'CENTER' tmp2; then
   echo Beam center found.
   echo Beam center found.
Line 329: Line 334:
  X_RAY_WAVELENGTH=`grep 'WAVELENGTH' tmp2 | awk '{print $2}'`  
  X_RAY_WAVELENGTH=`grep 'WAVELENGTH' tmp2 | awk '{print $2}'`  
  OSCILLATION_RANGE=`grep 'PHI' tmp2 | awk '{print $5-$3}'`     
  OSCILLATION_RANGE=`grep 'PHI' tmp2 | awk '{print $5-$3}'`     
         
TRUSTED_REGION="0 0.99"       
else
else
   echo should never come here
   echo should never come here
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! written by generate_XDS.INP version $REVISION
! written by generate_XDS.INP version $REVISION
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
ORGX= $ORGX ORGY= $ORGY  ! check these values with adxv !\
ORGX= $ORGX ORGY= $ORGY  ! check these values with adxv !
$COMMENT_ORGXY
DETECTOR_DISTANCE= $DETECTOR_DISTANCE                     
DETECTOR_DISTANCE= $DETECTOR_DISTANCE                     
OSCILLATION_RANGE= $OSCILLATION_RANGE                     
OSCILLATION_RANGE= $OSCILLATION_RANGE                     
Line 376: Line 380:
!
!
! parameters with changes wrt default values:
! parameters with changes wrt default values:
TRUSTED_REGION=0.00 1.2  ! partially use corners of detectors; 1.41421=full use
TRUSTED_REGION=$TRUSTED_REGION
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=6000. 30000. ! often 7000 or 8000 is ok
VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=6000. 30000. ! often 7000 or 8000 is ok
STRONG_PIXEL=4          ! COLSPOT: only use strong reflections (default is 3)
STRONG_PIXEL=4          ! COLSPOT: only use strong reflections (default is 3)
2,684

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