[cctbxbb] cls parameter

Graeme.Winter@Diamond.ac.uk Graeme.Winter at diamond.ac.uk
Thu Aug 22 08:04:42 PDT 2019


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, richard.gildea at diamond.ac.uk wrote:
> 
> That function isn't supposed be called directly, but via cctbx.xray.structure.from_shelx():
> 
> 
> https://github.com/cctbx/cctbx_project/blob/0385ba220080aebda3b9a2b0be51169de1db0182/cctbx/xray/structure.py#L2296-L2299
> 
> 
> 
> 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: cctbxbb-bounces at phenix-online.org <cctbxbb-bounces at phenix-online.org> on behalf of Graeme.Winter at Diamond.ac.uk <Graeme.Winter at diamond.ac.uk>
> 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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