enochd/RMG-Py — pull request #1 by rwest (2014-05-19 14:29:55+00:00)
Title: Suggestions for your pull request #216

I made some suggestions as commits, with commit messages.

For the degrees of freedom thing, you may also consider a "numberOfDegreesOfFreedom" method on each class that's a subclass of Mode (eg. HarmonicOscillator, etc) and then you could just iterate through all the modes adding these up. But maybe this way is fine - depends what else it may be used for.

Is the main point of this to check that things add up to what you expect?

Also fiddled with the aromaticity (though perhaps that should have been on a different PR). I don't understand the meaning of "*cyclic* symmetry number" well enough to diagnose the dimethylbenzene case, but wonder if 1,2-DMB and 1,4-DMB should be the same or different?
There are a bunch of failing unit tests.

Note that there are a bunch of failing unit tests.