Re: [ccp4bb] odd behaviour of reindex

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: Error running pointless/aimless in OSX 10.7
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2012-01-31

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Subject: Re: odd behaviour of reindex
From: Ian Tickle ianjt05 {- at -} GMAIL {- dot -} COM
Date: 2012-01-31

Subject: Re: odd behaviour of reindex
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2012-01-31

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

>>
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Cell: +1(626)379-1650

>>
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Xray: +1(626)395-2661

>>
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>>
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Skype: jens.t.kaiser

>> +-------------------------------------+-----------------------------+

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: Error running pointless/aimless in OSX 10.7
From: Phil Evans pre {- at -} MRC-LMB {- dot -} CAM {- dot -} AC {- dot -} UK
Date: 2012-01-31

Next message:
Subject: Re: odd behaviour of reindex
From: Ian Tickle ianjt05 {- at -} GMAIL {- dot -} COM
Date: 2012-01-31