Consider making the short list properties for sasmol objects sets instead of lists

madscatt / zazmol

Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker

GNU General Public License v3.0

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Consider making the short list properties for sasmol objects sets instead of lists #63

Open StevenCHowell opened 7 years ago

StevenCHowell commented 7 years ago

Currently the betas, chains, elements, moltypes, names, resids, resnames, segnames, and occupancies properties of the sasmol objects are lists. Their nature of only containing the unique elements corresponds better with the set data structure, which only keeps unique elements, rather than the list data structure. Sets also bring combination operators, e.g., addition and subtraction, that would be useful.