change from list(range(start, end, step)) to list(range(number_frames)) to ensure the correct range is captured

harryswift01 · harryswift01 · commit 7c1a56c22a8d · 2025-08-22T10:45:43.000+01:00
diff --git a/CodeEntropy/entropy.py b/CodeEntropy/entropy.py
@@ -897,7 +897,7 @@ def assign_conformation(
 
         # get the values of the angle for the dihedral
         # dihedral angle values have a range from -180 to 180
-        indices = list(range(start, end, step))
+        indices = list(range(number_frames))
         for timestep_index, _ in zip(
             indices, data_container.trajectory[start:end:step]
         ):
diff --git a/CodeEntropy/levels.py b/CodeEntropy/levels.py
@@ -818,7 +818,7 @@ def build_covariance_matrices(
                 title="Starting...",
             )
 
-            indices = list(range(start, end, step))
+            indices = list(range(number_frames))
             for time_index, _ in zip(indices, reduced_atom.trajectory[start:end:step]):
                 for group_id, molecules in groups.items():
                     for mol_id in molecules:

Original file line number	Diff line number	Diff line change
`@@ -818,7 +818,7 @@ def build_covariance_matrices(`
`818`	`818`	`title="Starting...",`
`819`	`819`	`)`
`820`	`820`
`821`		`- indices = list(range(start, end, step))`
	`821`	`+ indices = list(range(number_frames))`
`822`	`822`	`for time_index, _ in zip(indices, reduced_atom.trajectory[start:end:step]):`
`823`	`823`	`for group_id, molecules in groups.items():`
`824`	`824`	`for mol_id in molecules:`