2,652
edits
Generate XDS.INP: Difference between revisions
→The script: small fixes
(→The script: first implementation of MAR345) |
(→The script: small fixes) |
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| 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 | 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 | ||
| Line 345: | Line 350: | ||
! 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 ! | ||
DETECTOR_DISTANCE= $DETECTOR_DISTANCE | DETECTOR_DISTANCE= $DETECTOR_DISTANCE | ||
OSCILLATION_RANGE= $OSCILLATION_RANGE | OSCILLATION_RANGE= $OSCILLATION_RANGE | ||
| Line 376: | Line 380: | ||
! | ! | ||
! parameters with changes wrt default values: | ! parameters with changes wrt default values: | ||
TRUSTED_REGION= | TRUSTED_REGION=$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) | ||