On 16/12/2015 23:05, Lubomir Smrcok wrote:
shuffles atoms or molecules around
a cell and compares experimental and calculated patterns ? It could be
well used also for single crystal data, I know, but it is not routinely
done (yet ?).
In protein crystallography one says "molecular replacement" and this is
routinely done. For small molecule single crystal data, perhaps the
phrase is "dirdif" ? In both of those cases the matching is in a
real-space Patterson function, which is effectively comparing patterns.
Direct space is defined here :
http://reference.iucr.org/dictionary/Direct_space
... so when someone says "structure solution in direct space" it seems
fairly clear and surely sounds better than "structure solution by
intelligent guesswork" :-)
Best,
Jon
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