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Generate XDS.INP: Difference between revisions
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→The script: take away POSITION from REFINE(CORRECT) if electron diffraction data
(→The script: rev 1.04 (Zhipu Luo)) |
(→The script: take away POSITION from REFINE(CORRECT) if electron diffraction data) |
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# revision 1.02 . KD 11/01/2021 recognize mar555 detector as mar345 (thanks to Thomas Hauß, HZB) | # 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 1.03 . 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 if the | # 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="1.04 (13-AUG-2021)" | REVISION="1.04 (13-AUG-2021)" | ||
| Line 175: | Line 175: | ||
SEPMIN=7.0 | SEPMIN=7.0 | ||
CLUSTER_RADIUS=3.5 | CLUSTER_RADIUS=3.5 | ||
REFINE_CORRECT="CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything" | |||
dname=`echo "$1" | xargs dirname` | dname=`echo "$1" | xargs dirname` | ||
| Line 476: | Line 477: | ||
elif [ "$DET" == "experimental-ED" ]; then | elif [ "$DET" == "experimental-ED" ]; then | ||
DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000 ! OVERLOAD is really unknown " | DETECTOR="ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000 ! OVERLOAD is really unknown " | ||
echo --- Electron diffraction data in SMV | echo --- Electron diffraction data in SMV format! | ||
SENSOR_THICKNESS=0.01 | SENSOR_THICKNESS=0.01 | ||
sed s/\;// tmp2 > tmp1 | sed s/\;// tmp2 > tmp1 | ||
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BEAM_CENTER_Y=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//` | 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` | QXY=`echo "scale=1; $QX*($BEAM_CENTER_X+$BEAM_CENTER_Y)" | bc -l` | ||
if [ "$QXY" "<" "$BEAM_CENTER_X" ] ; then | if [ "$QXY" "<" "$BEAM_CENTER_X" ] ; then | ||
ORGX=`echo "scale=2; $BEAM_CENTER_Y/$QX" | bc -l` | ORGX=`echo "scale=2; $BEAM_CENTER_Y/$QX" | bc -l` | ||
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echo --- For TIMEPIX detector, please fix ROTATION_AXIS yourself! | echo --- For TIMEPIX detector, please fix ROTATION_AXIS yourself! | ||
DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | ||
REFINE_CORRECT="ORIENTATION CELL AXIS BEAM ! for ED, no POSITION when CELL is refined" | |||
elif [ "$DET" == "pilatus" ]; then | elif [ "$DET" == "pilatus" ]; then | ||
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! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! add POSITION if high resolution, or DETECTOR_DISTANCE inaccurate | REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! add POSITION if high resolution, or DETECTOR_DISTANCE inaccurate | ||
REFINE(INTEGRATE)= POSITION BEAM ORIENTATION ! AXIS CELL . If 1.5A or higher it is ok to refine CELL | 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: | ! parameters specifically for this detector and beamline: | ||
DETECTOR= $DETECTOR | DETECTOR= $DETECTOR | ||