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→Integration failure
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REFLECTING_RANGE= 1.100 REFLECTING_RANGE_E.S.D.= 0.157 | REFLECTING_RANGE= 1.100 REFLECTING_RANGE_E.S.D.= 0.157 | ||
Copy them to XDS.INP. Restore the original DATA_RANGE and continue. | Copy them to XDS.INP. Restore the original DATA_RANGE and continue. | ||
Another error mode of INTEGRATE (in processing of small-molecule data) is ... | |||
IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB SIGMAR | |||
5 0 0.975 3968463 1 5 1 0 0.1028 1.3486 | |||
6 0 0.967 3969949 2 2 2 0 0.1688 0.0000 | |||
7 0 0.929 3975306 0 3 0 0 0.0000 0.0000 | |||
!!! ERROR !!! CANNOT ALLOCATE MEMORY | |||
YOU COULD RERUN THIS STEP WITH SMALLER VALUES FOR THE PARAMETERS | |||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA= | |||
NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= | |||
The error message is misleading in this case: there are too few reflections to build the average profile. The fix is: restart INTEGRATE after inserting e.g. | |||
DELPHI=20 ! default is 5, so try with e.g. 10, 20, 45, 90, 180 | |||
and re-run INTEGRATE. | |||
== See also == | == See also == | ||