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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
m (→The script) |
(→The script: take away POSITION from REFINE(CORRECT) if electron diffraction data) |
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| 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 "$1" | xargs dirname` | ||
| Line 500: | Line 501: | ||
echo --- For TIMEPIX detector, please fix ROTATION_AXIS yourself! | echo --- For TIMEPIX detector, please fix ROTATION_AXIS yourself! | ||
DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | DIRECTION_OF_DETECTOR_X_AXIS="1 0 0" | ||
REFINE_CORRECT="ORIENTATION CELL AXIS BEAM ! for ED, no POSITION when CELL is refined" | |||
elif [ "$DET" == "pilatus" ]; then | elif [ "$DET" == "pilatus" ]; then | ||
| Line 962: | Line 964: | ||
! 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 | ||