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Bug fix bar_.py states
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jaclark5 committed Jul 24, 2024
1 parent 5cba22e commit 8023c03
Showing 1 changed file with 1 addition and 2 deletions.
3 changes: 1 addition & 2 deletions src/alchemlyb/estimators/bar_.py
Original file line number Diff line number Diff line change
Expand Up @@ -97,14 +97,13 @@ def fit(self, u_nk):

# get a list of the lambda states that are sampled
self._states_ = [x for i, x in enumerate(u_nk.columns.values.tolist()) if N_k[i] > 0]
N_k = [x for x in N_k if x > 0]

# Now get free energy differences and their uncertainties for each step
deltas = np.array([])
d_deltas = np.array([])
for k in range(len(N_k) - 1):
# get us from lambda step k
if N_k[k] == 0 or N_k[k+1] == 0:
continue
uk = groups.get_group(self._states_[k])
# get w_F
w_f = uk.iloc[:, k + 1] - uk.iloc[:, k]
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