markovmodel / msmtools

Tools for estimating and analyzing Markov state models
GNU Lesser General Public License v3.0
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sparse and dense reversible transition matrix estimation have different defaults #72

Closed franknoe closed 8 years ago

franknoe commented 8 years ago

The two methods

from msmtools.estimation.dense.estimate_transition_matrix_reversible
from msmtools.estimation.sparse.mle_trev.mle_trev

have different defaults for the maxerr parameter. This results in the fact that for some count matrices one implementation will converge, the other one won't converge with the default setting, and what's worse you will get different results.

What about defining the convergence parameters explicitly on the API level (msmtools.estimation.transition_matrix)? In nonreversible estimation we just don't use them, in the reversible case we pass them on. Avoids inconsistencies and also makes the method more user-friendly, because autocomplete will show important parameters.