From 2ae8c26563bdadb783e9e3fcb193858a9a7f85b6 Mon Sep 17 00:00:00 2001 From: skfegan Date: Thu, 14 May 2026 14:08:07 +0100 Subject: [PATCH] fixing indexing issue for dihedrals --- CodeEntropy/levels/dihedrals.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/CodeEntropy/levels/dihedrals.py b/CodeEntropy/levels/dihedrals.py index 0c5073a..b5cd2bb 100644 --- a/CodeEntropy/levels/dihedrals.py +++ b/CodeEntropy/levels/dihedrals.py @@ -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) @@ -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)