def pointwise_free_energies(self, therm_state=None):
if therm_state is not None:
assert 0 <= therm_state < self.nthermo
mu = [_np.zeros(b.shape[0], dtype=_np.float64) for b in self.btrajs]
_mbar.get_pointwise_unbiased_free_energies(
therm_state, _np.log(self.therm_state_counts_full), self.btrajs,
self.therm_energies, None, mu)
return mu
def mbar_pointwise_free_energies(self, therm_state=None):
assert self.mbar_therm_energies is not None, \
'MEMM has to be estimate()\'d with init=\'mbar\' before pointwise free energies can be calculated.'
if therm_state is not None:
assert therm_state <= self.nthermo
mu = [_np.zeros(d.shape[0], dtype=_np.float64) for d in self.dtrajs]
_mbar.get_pointwise_unbiased_free_energies(
therm_state, _np.log(self.therm_state_counts_full), self.btrajs,
self.mbar_therm_energies, None, mu)
return mu