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choderalab / pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)
http://pymbar.readthedocs.io
MIT License
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Key error due to high nbins #528

Open ashiquelal opened 7 months ago

ashiquelal commented 7 months ago

Used the Umbrella sampling example with my data. Gave me the following when the nbins where higher than an particular value:

File ~/opt/anaconda3/envs/pymbar/lib/python3.10/site-packages/pymbar/fes.py:1470 in FES._get_fes_histogram(self, x, reference_point, fes_reference, uncertainty_method)
->  bin_label = histogram_data["bin_label"][tuple(l)]
KeyError: (56,)

Can be solved by change the bin_label = histogram_data["bin_label"][tuple(l)] to (atleast in case 1D)

            try:
                bin_label = histogram_data["bin_label"][tuple(l)]

            except KeyError:
                if np.all(l[0] < bin_label_keys):  # out of key below
                    fx_vals[i] = np.nan
                    dfx_vals[i] = np.nan
                    continue
                if np.all(l[0] >= bin_label_keys): # out of key above
                    fx_vals[i] = np.nan
                    dfx_vals[i] = np.nan
                    continue