Allow featurizer to take Topology argument in addition to PDB files?

[jchodera]

Would it be possible for pyemma.coordinates.featurizer() to accept a Topology object as a substitute for a PDB file? The current API suggests only a filename is permitted right now:

https://github.com/markovmodel/PyEMMA/blob/devel/pyemma/coordinates/api.py#L67

[gph82]

@jchodera you can: https://github.com/markovmodel/PyEMMA/blob/8c695c5dcf78eba7176fea21a770b0925e7c66c5/pyemma/coordinates/data/featurization/featurizer.py#L55

it's just not actually documented...

[franknoe]

I think that's already possible, see

https://github.com/markovmodel/PyEMMA/blob/devel/pyemma/coordinates/data/featurization/featurizer.py#L54

but should be documented.

Am 12/05/16 um 18:06 schrieb John Chodera:

Would it be possible for |pyemma.coordinates.featurizer()| to accept a |Topology| object as a substitute for a PDB file? The current API suggests only a filename is permitted right now:

https://github.com/markovmodel/PyEMMA/blob/devel/pyemma/coordinates/api.py#L67

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[jchodera]

Thanks! Looks like you just need to update the docstring then.

[jchodera]

Closed via #800