markovmodel / msmtools

Tools for estimating and analyzing Markov state models
GNU Lesser General Public License v3.0
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Fixed normalization in reversible transition matrix estimation #76

Closed franknoe closed 8 years ago

franknoe commented 8 years ago

This is an important emergency fix.

Previous impl led to significant numerical errors in some cases. It's easy to come up with count matrices and convergence parameters where the previous implementation did not yield properly normalized transition matrices (e.g. errors in the row sum on the order of 10^-6), that would fail the is_transition_matrix() test and therefore raise exceptions in PyEMMA.

Please always run PyEMMA tests when changing things at msmtools.