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: > -----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 <wangping...@sina.com>: >>> 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-----
