As I often say!!! The mtz format should carry point group and alternate
SGs - then be upgraded when youknow the correct SG..
Eleanor
Phil Evans wrote:
It just picks the first in the list, to store in the output MTZ file,
which can only handle one (92 < 96)
Phil
On 8 Nov 2007, at 22:26, Bryan W. Lepore wrote:
when pointless (1.2.0) finds enantiomorphic SG's, what is the
criterion for 'Selecting' one over the other?
e.g. i ran pointless on some tetragonal data, and the enantiomorphs
SG92/SG96 are selected as strong candidates
Spacegroup TotProb SysAbsProb Reindex Conditions
<P 41 21 2> ( 92) 0.956 0.956 00l:
l=4n, h00: h=2n (zones 1,2)
<P 43 21 2> ( 96) 0.956 0.956 00l:
l=4n, h00: h=2n (zones 1,2)
... then pointless reports :
Selecting space group P 41 21 2 as solutions are enantiomorphic
Best Solution space group P 41 21 2
... is that b/c pointless can only report one, and SG92 came up first?
-bryan
