[cctbxbb] iotbx.xds

Nathaniel Echols nechols at lbl.gov
Fri Oct 12 04:45:02 PDT 2012

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
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*
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.


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