Re: [cctbxbb] iotbx.xds

On 10/12/2012 01:45 PM, Nathaniel Echols wrote:

On Fri, Oct 12, 2012 at 3:01 AM, 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. best, Kay

-Nat _______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb

-- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: [email protected] Tel +49 7531 88 4049 Fax 3183 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".