Managing default selection keywords #104
Description
Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand having some default keywords built-in is nice and easy and
will probably suit most users/common operations.
On the other terminology conflict may arise when trying to cover the
nomenclatures used by different forcefields (e.g. CHO can refer to cholesterol
but is also a special CHARMM residue).
To leverage on MDAnalysis powerful selection tools I'd suggest implementing a
way to load one's own dictionary of selection keywords. Maybe the user could be
alerted if the customised dictionary conflicts with the built-in dictionary and
could choose whether or not to override it.
This would allow users to tweak dictionary to the particular
forcefields/systems they use.
What version of the product are you using? On what operating system?
MDAnalysis-0.7.5.1-py2.7-macosx-10.6-i386
Original issue reported on code.google.com by Jean.He...@gmail.com on 25 Apr 2012 at 10:31