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
>
>
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