Pointless will do the best it can with whatever data you give it, but if it is already merged then it can only check for under-merging, or for reindexing
The normal use is for unmerged data as output by an integration program such as Mosflm or XDS, as a prelude for scaling with Aimless or Scala. It that case Friedel pairs will be present.
Phil
On 17 Nov 2011, at 09:32, Tim Gruene wrote:
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> Dear all, dear Phil,
>
> how can a dataset be merged if the space group is unknown? Does
> pointless require the Friedel pairs present in the file, too?
>
> Tim
>
> On 11/17/2011 08:34 AM, Graeme Winter wrote:
>> Dear Ping,
>>
>> You need the unmerged data for this - for instance the output from
>> Mosflm or the XDS INTEGRATE step. Pointless works by comparing
>> potentially symmetry related measurements.
>>
>> Best wishes,
>>
>> Graeme
>>
>> 2011/11/17 Ping Wang <[log in to unmask]>:
>>> Dear all,
>>> I have a dataset with spacegroup undetermined. When I use POINTLESS to
>>> determine laue group, the program gave the fatal error: HKLIN is merged and
>>> no HKLREF is defined, SPACEGROUP or REINDEX.
>>> In the protocol of POINTLESS for the determination of LAUE group, HKLREF can
>>> be not specified. So I have no idea where the problem is. Can anyone give me
>>> some suggestions?
>>> Kind regrads.
>>> Ping
>>>
>>>
>>>
>>
>
> - --
> - --
> Dr Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
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