2,652
edits
2VB1: Difference between revisions
→XDS processing
| Line 6: | Line 6: | ||
# edit [[XDS.INP]] and change/add the following: | # edit [[XDS.INP]] and change/add the following: | ||
ORGX=3130 ORGY=3040 ! for ADSC, header values are subject to interpretation; these values from visual inspection | ORGX=3130 ORGY=3040 ! for ADSC, header values are subject to interpretation; these values from visual inspection | ||
UNTRUSTED_RECTANGLE= | ! the following is for masking the beamstop shadow in sweeps c-d | ||
UNTRUSTED_RECTANGLE==0 3189 2960 3087 ! use XDS-viewer of ADXV to find the values | |||
! the following is for sweeps e-h | |||
UNTRUSTED_RECTANGLE=1 3160 3000 3070 | |||
TRUSTED_REGION=0 1.5 ! we want the whole detector area | TRUSTED_REGION=0 1.5 ! we want the whole detector area | ||
ROTATION_AXIS=-1 0 0 ! at this beamline the spindle goes backwards! | ROTATION_AXIS=-1 0 0 ! at this beamline the spindle goes backwards! | ||
| Line 12: | Line 15: | ||
! significant for hi-res data; 34.812736=32*(value for silicon as printed to CORRECT.LP if SILICON= not given) | ! significant for hi-res data; 34.812736=32*(value for silicon as printed to CORRECT.LP if SILICON= not given) | ||
MAXIMUM_NUMBER_OF_PROCESSORS=4 ! for fast processing on a machine with many cores (e.g. for 16 cores) | MAXIMUM_NUMBER_OF_PROCESSORS=4 ! for fast processing on a machine with many cores (e.g. for 16 cores) | ||
MAXIMUM_NUMBER_OF_JOBS=6 ! "overcommit" the available cores but on the whole this produces results faster | MAXIMUM_NUMBER_OF_JOBS=6 ! "overcommit" the available cores but on the whole this produces results faster | ||
SPACE_GROUP_NUMBER=1 ! this is known | SPACE_GROUP_NUMBER=1 ! this is known | ||
UNIT_CELL_CONSTANTS= 27.07 31.25 33.76 87.98 108.00 112.11 ! from 2vb1 | UNIT_CELL_CONSTANTS= 27.07 31.25 33.76 87.98 108.00 112.11 ! from 2vb1 | ||