choderalab / msm-pipeline

A pipeline for MSMs.
GNU Lesser General Public License v3.0
2 stars 5 forks source link

Assert dtraj lengths are consistent with inputs #38

Open maxentile opened 7 years ago

maxentile commented 7 years ago
sonyahanson commented 7 years ago

Is this related to this: https://github.com/choderalab/msm-pipeline/issues/36 ?

maxentile commented 7 years ago

Sorry I missed replying! Yes, this is the most reasonable check I could think of for Issue 36.

Another possibility I considered after discussing this with @marscher last week is that the indices returned by hmm.sample_by_observation_probabilities are somehow mismatched with the dtraj lengths. However, I think this is unlikely. I think this is tested internally in pyemma / bhmm, and I also did a randomized test that should be very likely to fail if this is the culprit. We could add a runtime check here to be sure.

marscher commented 7 years ago

I would then conclude that the trajectory length is wrong. Can you send me the ~/.pyemma folder of the system running the analysis as a zip please? However this also very unlikely.

jchodera commented 7 years ago

@sonyahanson @maxentile ?

sonyahanson commented 7 years ago

Sent the files to Martin, and we are currently sending some files back and forth via email to see what we can figure out.

sonyahanson commented 7 years ago

From Martin:

Thank you Sonya, with the aid of these files, we were able to track down the problem. Expect a new release soon.

sonyahanson commented 7 years ago

Looks like this is here: https://github.com/markovmodel/PyEMMA/pull/969

jchodera commented 7 years ago

Awesome! Thanks for moving this along.

marscher commented 7 years ago

I think you can safely close this now.