Aaagh - you merge the POINT group!!!!!
Not the spacegroup...
Eleanor
On 11/17/2011 09:32 AM, Tim Gruene wrote:
> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
>
> 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
>
> GPG Key ID = A46BEE1A
>
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.4.10 (GNU/Linux)
> Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/
>
> iD8DBQFOxNSaUxlJ7aRr7hoRAiFQAKDuNVeWbieYvqwMZNIOnRLS7NaA1QCeNQ+3
> Sw5bBEwMUWWDWYunEJwWqsU=
> =Gzpp
> -----END PGP SIGNATURE-----
|