Remove extra loop in calculating average energies.
mrshirts opened this issue · 0 comments
mrshirts commented
In parameters_free_energy.py, we have the loop:
for i in range(len(full_T_list)):
U_n = unsampled_state_energies[i,:]
# compute expectations of being in conformational state n
# Store results in a dictionary
results[str(i)] = mbarT.computeMultipleExpectations(
bool_i,U_n,compute_covariance=True)
With a properly set U_n, then we shouldn't have to do computeMultipleExpectations multiple times, but just once.
But if it's not affecting the speed, it probably doesn't need to be changed for now.