Hi all,
we encountered an odd behaviour of REINDEX.
Snip form logfile:
Data line--- reindex HKL (h+l)/2, -k, (h-l)/2
Data line--- end
Reflections will be reindexed, and unit cell recalculated
Reindexing transformation:
(h' k' l') = ( h k l ) ( 1.00000 0.00000 1.00000 )
( 0.00000 -1.00000 0.00000 )
( 0.50000 0.00000 -0.50000 )
Obviously, the first line of the matrix is not what we intended to
create.
inputting the transformation as HKL h/2+l/2, -k, h/2-l/2
produces the desired result:
Data line--- reindex HKL h/2+l/2, -k, h/2-l/2
Data line--- end
Reflections will be reindexed, and unit cell recalculated
Reindexing transformation:
(h' k' l') = ( h k l ) ( 0.50000 0.00000 0.50000 )
( 0.00000 -1.00000 0.00000 )
( 0.50000 0.00000 -0.50000 )
Admittedly, the documentation does not use any brackets in the examples,
but i would expect REINDEX either to throw an error or treat (h+l)/2
like (h-l)/2 but not treat them in the way encountered.
Cheers,
Jens
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