Hello all,
suppose I extracted
H K L Intensity sigma[Intensity]
from a file of unmerged intensities, such XDS_ASCII.HKL or scalepack format
('no merge original index'). Batch or rotation angle information would have
been omitted, due to a limitation of the output file's format.
Should I not still be able to merge these intensities without scaling, such
as in AIMLESS with the 'onlymerge' option?
I coerced the ascii-formatted reflections into MTZ format using COMBAT,
specifying '1' for the mandatory BATCH keyword. Subsequently, POINTLESS
output the following lines
##
Number of reflections = 62739
Number of observations = 210959
Number of parts = 252273
##
The discrepancy between numbers for "observations" and "parts" exactly
matches double the number of HKLs with two occurrences in my input file.
How could I force treatment of duplicate HKLs as independent observations,
given that I have lost the batch information?
Would it be sufficient to apply 'artificial' batch numbers 1, 2, ... to
disambiguate between duplicate HKLs?
Thanking you in advance for any advice,
Wolfram Tempel
