XDS_ASCII.HKL or scalepack format ('no merge original index') can be read
directly by Pointless which should (I hope) do a better job than COMBAT.
Aimless (& Pointless) assume two reflections are part of the same one if they
have the same "true" hkl (same ISYM) and adjacent batch numbers (and a few
other conditions, e.g. total fraction). Output from COMBAT may be wrong in this
respect
Phil
On 10 Jun 2014, at 17:23, wtempel <[email protected]> wrote:
> 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
