Agreed..
E
On 01/31/2012 01:20 PM, Phil Evans wrote:
Pointless does at least throw an error
On 31 Jan 2012, at 13:19, Ian Tickle wrote:
Eleanor
Maybe the interpreter should at least throw an error if it encounters
a character (such as a bracket) that it can't interpret, as Jens
implied.
Cheers
-- Ian
On 31 January 2012 10:16, Eleanor Dodson<[email protected]> wrote:
Sorry, but it is a pain writing interpreters - at least it was in Fortran!
and once you have one which recognises slashes as divisors, brackets can
seem a step too far!
Eleanor
On 01/31/2012 08:46 AM, Phil Evans wrote:
I had hoped that Pointless could replace Reindex, but doing some test it
seems that it also has problems with the syntax of reindex operators. I need
to look into this (but perhaps not immediately, sorry)
Phil
On 31 Jan 2012, at 02:30, Jens Kaiser wrote:
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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