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Generate XDS.INP: Difference between revisions
→The script: STARTING_ANGLE for PHOTON II
(→The script: STARTING_ANGLE for Pilatus) |
(→The script: STARTING_ANGLE for PHOTON II) |
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# revision 0.80 . KD 13/02/2018 remove DISTANCE keyword from REFINE() list; remove POSITION from REFINE(IDXREF) | # revision 0.80 . KD 13/02/2018 remove DISTANCE keyword from REFINE() list; remove POSITION from REFINE(IDXREF) | ||
# revision 0.81 . KD 21/02/2018 when encountering CBF files from Eiger (ESRF), treat as Pilatus detector | # revision 0.81 . KD 21/02/2018 when encountering CBF files from Eiger (ESRF), treat as Pilatus detector | ||
# revision 0.82 . KD 01/03/2018 | # revision 0.82 . KD 01/03/2018 STARTING_ANGLE for MarCCD/Pilatus/PHOTON, enabling to use dials.rs_mapper with spot2pdb. | ||
REVISION="0.82 (01-Mar-2018)" | REVISION="0.82 (01-Mar-2018)" | ||
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DELTAPHI=`awk '/PHI \? \? \?/{printf "%5.4f",$6}' tmp2` | DELTAPHI=`awk '/PHI \? \? \?/{printf "%5.4f",$6}' tmp2` | ||
KAPPA=`awk '/CHI \? \? \?/{print $5}' tmp2` | KAPPA=`awk '/CHI \? \? \?/{print $5}' tmp2` | ||
# echo OMEGA DELTAOMEGA PHI DELTAPHI KAPPA= $OMEGA $DELTAOMEGA $PHI $DELTAPHI $KAPPA | |||
# test whether the absolute value of deltaphi is > absolute value of deltaomega | # test whether the absolute value of deltaphi is > absolute value of deltaomega | ||
if (( $(echo "${DELTAPHI}^2 > ${DELTAOMEGA}^2"|bc -l) )); then | if (( $(echo "${DELTAPHI}^2 > ${DELTAOMEGA}^2"|bc -l) )); then | ||
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rotation_axis="$R1 $R2 $R3" | rotation_axis="$R1 $R2 $R3" | ||
OSCILLATION_RANGE=${DELTAPHI} | OSCILLATION_RANGE=${DELTAPHI} | ||
STARTING_ANGLE=${PHI} | |||
# here we could check if DELTAPHI is <0, and if so, negate it and rotation_axis | # here we could check if DELTAPHI is <0, and if so, negate it and rotation_axis | ||
else | else | ||
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rotation_axis="0 -1 0" | rotation_axis="0 -1 0" | ||
OSCILLATION_RANGE=${DELTAOMEGA} | OSCILLATION_RANGE=${DELTAOMEGA} | ||
STARTING_ANGLE=${OMEGA} | |||
# here we could check if DELTAOMEGA is <0, and if so, negate it and rotation_axis | # here we could check if DELTAOMEGA is <0, and if so, negate it and rotation_axis | ||
fi | fi | ||
echo STARTING_ANGLE= $STARTING_ANGLE ! only read by IDXREF | |||
# 2theta | # 2theta | ||
TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5}' tmp2` | TWOTHETA=`awk '/TWOTHETA \? \? \?/{print $5}' tmp2` | ||
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echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv ! | echo ORGX= $ORGX ORGY= $ORGY - check these values with adxv ! | ||
echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE ! only read by XYCORR, IDXREF | echo DETECTOR_DISTANCE= $DETECTOR_DISTANCE ! only read by XYCORR, IDXREF | ||
echo OSCILLATION_RANGE= $OSCILLATION_RANGE ! only read by IDXREF | echo OSCILLATION_RANGE= $OSCILLATION_RANGE ! only read by IDXREF | ||
echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH ! only read by IDXREF | echo X-RAY_WAVELENGTH= $X_RAY_WAVELENGTH ! only read by IDXREF | ||