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vvoelz / biceps

Bayesian inference of conformational populations
https://github.com/vvoelz/biceps
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To deal with "nan" in input files #5

Closed yunhuige closed 6 years ago

yunhuige commented 7 years ago

Make a flag when there is "nan" in priors (energy files) or calculated experimental observables

yunhuige commented 6 years ago

Sometime I encountered this problem because some priors have a "0" population so when we convert it to energy Numpy will give us "nan". I think we need to fix it in the preparation scripts.

yunhuige commented 6 years ago

one way may solve this problem: https://docs.scipy.org/doc/numpy/reference/generated/numpy.nan_to_num.html

yunhuige commented 6 years ago

New function added in the toolbox to convert pop file to energy file and this issue has been taken care of in this function. I don't think we will get "NaN" in calculated experimental observables though.