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Pyemma compatibility

Open giopina opened this issue 7 years ago • 0 comments

I've created a function (get_gvecs_pyemma) that computes g-vectors and return them in a format compatible with what required by pyemma.coordinates.featurizer.add_custom_function() I've got it in a branch on my fork. I'm not sure whether this might be useful for everybody or is a bit out of scope at the moment.

(btw, it's not a big difference from the already existing dump_gvec_traj, I just removed seq from the return values and changed the shape of the gvecs array.

giopina avatar Dec 03 '18 11:12 giopina