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
--
+-------------------------------------+-----------------------------+
| Jens T. Kaiser | Office: +1(626)395-2662 |
| California Institute of Technology | Lab: +1(626)395-8392 |
| m/c 114-96 | Cell: +1(626)379-1650 |
| 1200 E. California Blvd. | Xray: +1(626)395-2661 |
| Pasadena, CA 91125 | Email: kai...@caltech.edu |
| USA | Skype: jens.t.kaiser |
+-------------------------------------+-----------------------------+
