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Generate XDS.INP: Difference between revisions
→The script: for REFINE(IDXREF), re-word comments written to XDS.INP
(→The script: add OLDMAR detector type) |
(→The script: for REFINE(IDXREF), re-word comments written to XDS.INP) |
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SEPMIN=$SEPMIN CLUSTER_RADIUS=$CLUSTER_RADIUS ! 4 and 2 for Pixel Array Detectors | SEPMIN=$SEPMIN CLUSTER_RADIUS=$CLUSTER_RADIUS ! 4 and 2 for Pixel Array Detectors | ||
! since XDS 01-MAR-2015, POSITION supersedes DISTANCE. | ! since XDS 01-MAR-2015, POSITION supersedes DISTANCE. | ||
! nowadays headers are usually correct so refine POSITION in INTEGRATE but not IDXREF | ! nowadays headers are usually correct so refine POSITION in INTEGRATE but not IDXREF if low to medium resolution | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! | ! however, if the spots from COLSPOT extend to 2A then POSITION could, and if 1.5A POSITION should be refined | ||
REFINE(INTEGRATE)= POSITION BEAM ORIENTATION ! AXIS CELL | 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(CORRECT)=CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything | ! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS POSITION ! Default is: refine everything | ||