Pyemma compatibility
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giopina commented
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.