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 | > +-------------------------------------+-----------------------------+
