diff --git a/src/mdevaluate/extra/chill.py b/src/mdevaluate/extra/chill.py index 11ec8b2..8e30c97 100644 --- a/src/mdevaluate/extra/chill.py +++ b/src/mdevaluate/extra/chill.py @@ -161,8 +161,8 @@ def ice_types(trajectory: Coordinates, segments: int = 10000) -> pd.DataFrame: def ice_clusters_traj( traj: Coordinates, segments: int = 10000, skip: float = 0.1 ) -> list: - def ice_clusters(frame: CoordinateFrame, traj: Coordinates) -> Tuple[float, list]: - selection = selector_ice(frame, traj, [0, 1, 2]) + def ice_clusters(frame: CoordinateFrame) -> Tuple[float, list]: + selection = selector_ice(frame, [0, 1, 2]) if len(selection) == 0: return frame.time, [] else: @@ -194,6 +194,6 @@ def ice_clusters_traj( np.int_(np.linspace(len(traj) * skip, len(traj) - 1, num=segments)) ) all_clusters = [ - ice_clusters(traj[frame_index], traj) for frame_index in frame_indices + ice_clusters(traj[frame_index]) for frame_index in frame_indices ] return all_clusters