 |
 |
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<[log in to unmask]> 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 >>>>> >>>>> >>>>> -- >>>>> +-------------------------------------+-----------------------------+ >>>>> | 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: [log in to unmask] | >>>>> | USA | Skype: jens.t.kaiser | >>>>> +-------------------------------------+-----------------------------+