bug fix for residence time

MDAnalysis · Jan 13, 2023 · 3dea8a3 · 3dea8a3
1 parent 05cee19
commit 3dea8a3
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/solvation_analysis/residence.py b/solvation_analysis/residence.py
@@ -244,9 +244,8 @@ def _calculate_auto_covariance(adjacency_matrix):
 
  for solute_ix, solute_df in adjacency_matrix.groupby([SOLUTE_IX, SOLUTE_ATOM_IX]):
  # this is needed to make sure auto-covariances can be concatenated later
- if solute_df.index.levshape[0] != adjacency_matrix.index.levshape[0]:
- solute_df = solute_df.droplevel([SOLUTE_IX, SOLUTE_ATOM_IX]).reindex(timesteps, fill_value=0)
- non_zero_cols = solute_df.loc[:, (solute_df != 0).any(axis=0)]
+ new_solute_df = solute_df.droplevel([SOLUTE_IX, SOLUTE_ATOM_IX]).reindex(timesteps, fill_value=0)
+ non_zero_cols = new_solute_df.loc[:, (solute_df != 0).any(axis=0)]
  auto_covariance_df = non_zero_cols.apply(
  acovf,
  axis=0,