Mon Jun 7 08:57:32 PDT 2010
or system-wide boost/... would be very helpful here. That way gentoo
developers could easily follow current cctbx releases without the need to
patch all SConscript files. This would help Calculate linux  and other
distributions as well, as quite a few base off from gentoo.
> This will return you an instance of xray.structure. If you have more than
> one data block in your cif, you can specify which structure you want to
> extract using the block_heading keyword (by default it just returns the
> first structure it can successfully extract from the cif). There is also
> similar functionality that can be used to extract miller arrays from fcf or
> hkl formats.
> Please let me know if you have any further questions about this.
I was thinking that perhaps a user-driven wiki for examples and more detailed
documentation/howtos might be a nice addition so that some practical use cases
could be documented there. This might be beneficial for new users of cctbx, as
at the moment the documentation seems to be very much tied to the source code,
which is a rather developer oriented approach.
Jan M. Simons
Institute of Crystallography
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