Fix cutoffs used to compute the standard state correction
@@ -89,10 +89,11 @@ class YankMultiStateSamplerAnalyzer(multistate.MultiStateSamplerAnalyzer, YankPh
if compute_ssc:
thermodynamic_state = self._get_end_thermodynamic_states()[0]
+ restraint_energy_cutoff, restraint_distance_cutoff = self._get_restraint_cutoffs()
# TODO: Compute average box volume here to feed to max_volume?
ssc = restraint_force.compute_standard_state_correction(
- thermodynamic_state, square_well=True, radius_cutoff=self.restraint_distance_cutoff,
- energy_cutoff=self.restraint_energy_cutoff, max_volume='system')
+ thermodynamic_state, square_well=True, radius_cutoff=restraint_distance_cutoff,
+ energy_cutoff=restraint_energy_cutoff, max_volume='system')
# Update observable.
self._computed_observables['standard_state_correction'] = ssc
