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Fix indexing issue for multiple dihedrals #339

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Merged
skfegan merged 1 commit into from
May 14, 2026
Merged

Fix indexing issue for multiple dihedrals #339

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8 changes: 6 additions & 2 deletions CodeEntropy/levels/dihedrals.py
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Original file line number Diff line number Diff line change
Expand Up @@ -219,7 +219,9 @@ def _identify_peaks(
Returns:
List of peaks per dihedral (peak_values[dihedral_index] -> list of peaks).
"""
rep_mol = self._universe_operations.extract_fragment(data_container, 0)
rep_mol = self._universe_operations.extract_fragment(
data_container, molecules[0]
)
number_frames = len(rep_mol.trajectory)
num_residues = len(rep_mol.residues)

Expand Down Expand Up @@ -421,7 +423,9 @@ def _assign_states(
Returns:
List of state labels (strings).
"""
rep_mol = self._universe_operations.extract_fragment(data_container, 0)
rep_mol = self._universe_operations.extract_fragment(
data_container, molecules[0]
)
number_frames = len(rep_mol.trajectory)
num_residues = len(rep_mol.residues)

Expand Down