[cctbxbb] How to load a structure from a .cif file?
Jan Marten Simons
marten at xtal.rwth-aachen.de
Mon Dec 13 05:23:09 PST 2010
Am Samstag 11 Dezember 2010 14:16:37 schrieb Richard Gildea:
> Hi Jan,
> This should be fairly straightforward:
> from cctbx import xray
> xs = xray.structure.from_cif(file_path="my.cif")
This looks very good. Sadly I could not yet test it here, as I'm on gentoo
linux and the most recent version of cctbx there is 2010.03.29.2334 . I've
tried to adapt the ebuild to the most recent release, but as gentoo unbundles
boost (by policy and for good reasons ), I'm stuck with outdated patches
 to the SConsscripts of cctbx.
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