2,652
edits
Generate XDS.INP: Difference between revisions
→The script
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# revision 0.36 . KD 6/2013 - insert NUMBER_OF_PROFILE_GRID* lines for Pilatus (suggested by C.Vonrhein) | # revision 0.36 . KD 6/2013 - insert NUMBER_OF_PROFILE_GRID* lines for Pilatus (suggested by C.Vonrhein) | ||
# revision 0.37 . Keitaro 10/2013 - fix for MX225HS detector on SPring-8 BL32XU (Ignore case when matching marccd in header); but cannot decide reverse-phi because of missing detector S/N | # revision 0.37 . Keitaro 10/2013 - fix for MX225HS detector on SPring-8 BL32XU (Ignore case when matching marccd in header); but cannot decide reverse-phi because of missing detector S/N | ||
REVISION="0. | # revision 0.38 . KD 2/2014 - change defaults for REFINE(IDXREF) and REFINE(INTEGRATE) such that more stable results are obtained for difficult datasets | ||
REVISION="0.38 (15-February-2014)" | |||
# | # | ||
# usage: e.g. generate_XDS.INP "frms/mydata_1_???.img" | # usage: e.g. generate_XDS.INP "frms/mydata_1_???.img" | ||
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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: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3, e.g. to 4 and 2 | ! close spots: reduce SEPMIN and CLUSTER_RADIUS from their defaults of 6 and 3, e.g. to 4 and 2 | ||
! | ! nowadays headers are usually correct so refine DISTANCE in INTEGRATE but not IDXREF | ||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE | |||
REFINE(INTEGRATE)= | REFINE(INTEGRATE)= DISTANCE BEAM ORIENTATION ! AXIS CELL | ||
! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS DISTANCE ! Default is: refine everything | ! REFINE(CORRECT)=CELL BEAM ORIENTATION AXIS DISTANCE ! Default is: refine everything | ||