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Dear Wolfram,
does it work if you feed the hkl-file as SHELX file into pointless and
then use aimless ONLYMERGE? An hkl-file is just plain ascii, and as
far as I know there is no restriction on duplicate hkl-entries. You
may need to reprint the list in FORMAT(3I4,2F8.2).
Best,
Tim
On 06/10/2014 07:18 PM, wtempel wrote:
> Phil, absolutely. I have routinely use AIMLESS on XDS and sometimes
> on SCALEPACK output. I should clarify that in the scenario I
> described earlier, complete XDS or SCALEPACK output would *not* be
> available, but only Is and SIGIs. What would be the best strategy
> to 'trick' POINTLESS/AIMLESS into accepting duplicate HKLs,
> independently observed, beginning with, say, a (3f5.0,f9.1,f7.1)
> text file? Increment batch numbers by 2, to negate the "adjacency"
> condition? I assume (correctly?) that with the 'onlymerge' option,
> batch numbers are not relevant to the merging outcome, as long as
> POINTLESS/AIMLESS would accept 'independent duplicates' as
> 'non-partial'. W.
>
>
> On Tue, Jun 10, 2014 at 12:44 PM, Phil Evans
> <p...@mrc-lmb.cam.ac.uk> wrote:
>
>> 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 <wtem...@gmail.com> 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
>>
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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