Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Thu Jan 10 10:03:01 PST 2008
> The reason that I was receiving the exception was that the continuation
> lines in the .RES file were incorrect.
OK. It would still be good for us to produce a clear error message.
Was it just the whitespace missing in the continuation line?
> As a side question, how would I get bond data from the structure
> returned from the from_ins function so as to be able to render the bonds
> between the atoms?
Would distance-based determination work for you? (As opposed to
Look for structure.show_distances() in
to get a start. Let me know if you need more help. It is a fairly
complex procedure because of comprehensive handling of special
The core data strucutre behind the distance calculations is
the pair_asu_table, which is closely tied to the asu_mappings
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