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mrshirts committed Jul 13, 2022
1 parent 9a6d79a commit fd6e2ef
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pymbar/mbar_solvers.py
Original file line number Diff line number Diff line change
Expand Up @@ -388,7 +388,7 @@ def adaptive(u_kn, N_k, f_k, tol=1.0e-8, options=None):

div = np.abs(f_k[1:]) # what we will divide by to get relative difference
zeroed = np.abs(f_k[1:]) < np.min(
[10 ** -8, tol]
[10**-8, tol]
) # check which values are near enough to zero, hard coded max for now.
div[zeroed] = 1.0 # for these values, use absolute values.
max_delta = np.max(np.abs(f_k[1:] - f_old[1:]) / div)
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