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Generate XDS.INP: Difference between revisions
→The script: version 0.94 bugfix for Bruker-cbf to make bc accept e.g. 3.1e-005 by using awk printf "%.5f" instead of awk print
(→The script: add 2theta printout to MarCCD - this works for VL's data) |
(→The script: version 0.94 bugfix for Bruker-cbf to make bc accept e.g. 3.1e-005 by using awk printf "%.5f" instead of awk print) |
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# revision 0.92 . KD 27/02/2020 read *_master.h5 from Diamond Light Source | # revision 0.92 . KD 27/02/2020 read *_master.h5 from Diamond Light Source | ||
# revision 0.93 . KD 13/03/2020 print out 2theta for MarCCD (DETECTOR_*_AXIS can be derived from this) | # revision 0.93 . KD 13/03/2020 print out 2theta for MarCCD (DETECTOR_*_AXIS can be derived from this) | ||
REVISION="0. | # revision 0.94 . KD 16/03/2020 bugfix for Bruker-cbf to make bc accept e.g. 3.1e-005 by using awk printf "%.5f" instead of awk print | ||
REVISION="0.94 (16-Mar-2020)" | |||
# | # | ||
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X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2}' tmp2` | X_RAY_WAVELENGTH=`awk '/diffrn_radiation_wavelength.wavelength/{print $2}' tmp2` | ||
OMEGA=`awk '/OMEGA \? \? \?/{ | # fix 16.3.20: instead of print, use printf "%.5f", because bc does not accept e.g. 3.1e-005 | ||
DELTAOMEGA=`awk '/OMEGA \? \? \?/{ | OMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$5}' tmp2` | ||
PHI=`awk '/PHI \? \? \?/{ | DELTAOMEGA=`awk '/OMEGA \? \? \?/{printf "%.5f",$6}' tmp2` | ||
DELTAPHI=`awk '/PHI \? \? \?/{printf "% | PHI=`awk '/PHI \? \? \?/{printf "%.5f",$5}' tmp2` | ||
KAPPA=`awk '/CHI \? \? \?/{ | DELTAPHI=`awk '/PHI \? \? \?/{printf "%.5f",$6}' tmp2` | ||
KAPPA=`awk '/CHI \? \? \?/{printf "%.5f",$5}' tmp2` | |||
# echo OMEGA DELTAOMEGA PHI DELTAPHI KAPPA= $OMEGA $DELTAOMEGA $PHI $DELTAPHI $KAPPA | # echo OMEGA DELTAOMEGA PHI DELTAPHI KAPPA= $OMEGA $DELTAOMEGA $PHI $DELTAPHI $KAPPA | ||