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Generate XDS.INP: Difference between revisions
→The script: for REFINE() keywords, add POSITION to DISTANCE because XDS 01-MAR-2015 changes this
(→The script: for REFINE() keywords, add POSITION to DISTANCE because XDS 01-MAR-2015 changes this) |
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# revision 0.48 . Kip Guja 11/2014 add detector serial number for ALS 5.0.2 to beam center convention 1 | # revision 0.48 . Kip Guja 11/2014 add detector serial number for ALS 5.0.2 to beam center convention 1 | ||
# revision 0.49 . Nobuhisa 2/2015 add detector serial number for AichiSR BL2S1 to beam center convention 1 | # revision 0.49 . Nobuhisa 2/2015 add detector serial number for AichiSR BL2S1 to beam center convention 1 | ||
REVISION="0. | # revision 0.50 . KD 03/2015 workaround for Mar-1 change of parameter name "DISTANCE" to "POSITION" in REFINE(*) keywords | ||
REVISION="0.50 (01-Mar-2015)" | |||
# | # | ||
# usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | # usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | ||
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STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3) | STRONG_PIXEL=4 ! COLSPOT: only use strong reflections (default is 3) | ||
MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high | MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=3 ! default of 6 is sometimes too high | ||
! close spots/long cell | ! close spots/long cell axis: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3 | ||
! SEPMIN=4 CLUSTER_RADIUS=2 | ! SEPMIN=4 CLUSTER_RADIUS=2 ! should be default for Pilatus and other detectors with low PSF | ||
! nowadays headers are usually correct so refine DISTANCE in INTEGRATE but not IDXREF | ! since XDS 01-MAR-2015, POSITION is used instead of DISTANCE. Older versions do it the other way round. | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE | ! nowadays headers are usually correct so refine DISTANCE/POSITION in INTEGRATE but not IDXREF | ||
REFINE(INTEGRATE)= DISTANCE BEAM ORIENTATION ! AXIS CELL | REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE POSITION | ||
! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS DISTANCE ! Default is: refine everything | REFINE(INTEGRATE)= DISTANCE POSITION BEAM ORIENTATION ! AXIS CELL | ||
! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS DISTANCE POSITION ! Default is: refine everything | |||
! parameters specifically for this detector and beamline: | ! parameters specifically for this detector and beamline: | ||
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if [ "$DET" == "pilatus" ]; then | if [ "$DET" == "pilatus" ]; then | ||
cat >> XDS.INP << eof | cat >> XDS.INP << eof | ||
SEPMIN=4 CLUSTER_RADIUS=2 | |||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 ! Default is 9 - Increasing may improve data | NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13 ! Default is 9 - Increasing may improve data | ||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 ! accuracy, particularly if finely-sliced on phi, | NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA=13 ! accuracy, particularly if finely-sliced on phi, | ||