[cctbxbb] iotbx.xds

Kay Diederichs Kay.Diederichs at uni-konstanz.de
Fri Oct 12 04:53:21 PDT 2012

On 10/12/2012 01:45 PM, Nathaniel Echols wrote:
> On Fri, Oct 12, 2012 at 3:01 AM,<Graeme.Winter at diamond.ac.uk>  wrote:
>> Would anyone have any objection if I added some code to iotbx.xds to read things like experimental geometry etc in a straightforward way from the various files that the program produces?
> No objection here.  I assume you already have access to the
> phenix_regression tree and anything else needed to run the tests?
> Although this does bring up a related issue: what exactly is the
> difference between the outputs of XDS and XSCALE?  I added support for

The main difference is that XSCALE.HKL _may_ have observations from 
several datasets whereas XDS_ASCII.HKL has observations from only a 
single dataset. Another difference is that XDS_ASCII.HKL has more 
information for each observation (which is needed for XSCALE).

If a user has only a single dataset, s/he does not need to use XSCALE. 
One reason may be the wish to specify resolution shell limits manually, 
which is available from XSCALE but not from XDS.

> unmerged data a few months ago, and either program's files read okay
> (they're effectively the same as far as our parser is concerned), but
> it's totally unclear to me why anyone would want to use *unscaled*

XDS_ASCII.HKL _is_ scaled.  (INTEGRATE.HKL is unscaled)

> data as input for Phenix - unless either they or I are confused about
> what these data are, or what Phenix does internally.  So I'm wondering
> if I need modify the parser to (optionally, except when called from
> Phenix) reject files out of XDS itself, and only accept XSCALE files.

no reason to do that since XDS_ASCII.HKL is scaled.



> -Nat
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Kay Diederichs                http://strucbio.biologie.uni-konstanz.de
email: Kay.Diederichs at uni-konstanz.de    Tel +49 7531 88 4049 Fax 3183
Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz

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