For information, I just added code to iotbx.xds: Added: trunk/iotbx/xds/xds_geometry.py xds_geometry reader: reads INTEGRATE.HKL, XDS_ASCII.HKL, XPARM.XDS etc. Usage geometry = structured_xds_geometry(filename) cell = geometry.sample.cell Includes work() method and test data internally. To do: link work() into existing test code. At the moment the resulting data structure is dumb i.e. works more like Phil objects / c structs than classes. Cheerio, Graeme On 12 Oct 2012, at 11:01, wrote:

Hi Folks,

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?

I see something to read reflection files in there already.

Thanks,

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-- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom