Generate XDS.INP: Difference between revisions

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→‎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="0.49 (26-Feb-2015)"
# 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 ais: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3
! 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,  
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