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Force statistical inefficiency computation to use self.max_n_iterations #577

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merged 3 commits into from
Apr 25, 2022
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Force statistical inefficiency computation to use self.max_n_iterations #577

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7368cd9
use self.max_n_iterations
zhang-ivy Apr 18, 2022
b4d11a7
remove -1 and add comma
zhang-ivy Apr 18, 2022
8cf1738
Update releasehistory.rst
zhang-ivy Apr 25, 2022
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2 changes: 1 addition & 1 deletion openmmtools/multistate/multistateanalyzer.py
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Expand Up @@ -1262,7 +1262,7 @@ def generate_mixing_statistics(self, number_equilibrated: Union[int, None] = Non
# Compute state index statistical inefficiency of stationary data.
# states[n][k] is the state index of replica k at iteration n, but
# the functions wants a list of timeseries states[k][n].
states_kn = np.transpose(states[number_equilibrated:])
states_kn = np.transpose(states[number_equilibrated:self.max_n_iterations,])
g = timeseries.statisticalInefficiencyMultiple(states_kn)

return self._MixingStatistics(transition_matrix=t_ij, eigenvalues=mu,
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