Re: [cctbxbb] cls parameter

Hi, Fair enough. I wrote cctbx_xray_structure_from on the same template as smtbx_refinement_model_from. The latter needs that cls parameter but not the former. So it could be made usable straight from iotbx.shelx indeed. A simple change to make, which should not break anything. Best wishes, Luc

On 22 Aug 2019, at 17:04, [email protected] wrote:

That is a bit opaque, since it (i) does exactly what I wanted (ii) is included in iotbx.shelx which is exactly what I wanted to do (I/O with SHELX files) and (iii) gives no indication whatsoever (docstring or similar) that it should not be used directly.

Anyhow, possibly something which one could add to this “discussing documentation” thread?

Thanks Graeme

...

On 22 Aug 2019, at 15:59, [email protected] wrote:

That function isn't supposed be called directly, but via cctbx.xray.structure.from_shelx():

https://github.com/cctbx/cctbx_project/blob/0385ba220080aebda3b9a2b0be51169d...

Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078

Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE ________________________________ From: [email protected] on behalf of [email protected] Sent: 22 August 2019 15:53:25 To: cctbx mailing list Subject: [cctbxbb] cls parameter

Folks,

For reading shelxl .res files I need to define a cls parameter - it is not _used_ for anything though - so 0 works fine e.g.

from iotbx import shelx import sys

s = shelx.cctbx_xray_structure_from(0, filename=sys.argv[1])

will work fine. I based this on the documentation at

https://cci.lbl.gov/cctbx_docs/iotbx/iotbx.shelx.html

What have I missed?

Thanks Graeme

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