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Update nan syntax
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ajfriedman22 committed Jan 17, 2025
1 parent 77687c0 commit 1e7c588
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions ensemble_md/utils/coordinate_swap.py
Original file line number Diff line number Diff line change
Expand Up @@ -365,9 +365,9 @@ def get_miss_coord(mol_align, mol_ref, name_align, name_ref, df_atom_swap, dir,
"""
# Create a new column for coordinates if one does not exist
if 'X Coordinates' not in df_atom_swap.columns:
df_atom_swap['X Coordinates'] = np.NaN
df_atom_swap['Y Coordinates'] = np.NaN
df_atom_swap['Z Coordinates'] = np.NaN
df_atom_swap['X Coordinates'] = np.nan
df_atom_swap['Y Coordinates'] = np.nan
df_atom_swap['Z Coordinates'] = np.nan

if len(df_swap.index) == 0:
return df_atom_swap
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