access trajectory for atom group through universe

pegerto · Dec 29, 2023 · adc3378 · adc3378
1 parent 45fbc01
commit adc3378
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Showing 2 changed files with 8 additions and 1 deletion.
diff --git a/mdakit_sasa/analysis/sasaanalysis.py b/mdakit_sasa/analysis/sasaanalysis.py
@@ -68,7 +68,7 @@ def __init__(
         select: str = "all",
         **kwargs
     ):
-        super().__init__(universe_or_atomgroup.trajectory, **kwargs)
+        super().__init__(universe_or_atomgroup.universe.trajectory, **kwargs)
         self.universe = universe_or_atomgroup.universe
         self.atomgroup = universe_or_atomgroup.select_atoms(select)
 

diff --git a/mdakit_sasa/tests/analysis/test_sasaanalysis.py b/mdakit_sasa/tests/analysis/test_sasaanalysis.py
@@ -53,6 +53,13 @@ def test_atom_selection(self, universe, select, n_atoms):
     def test_total_sasa_calculation(self, analysis):
         analysis.run(stop=3)
         assert analysis.n_frames == 3
+
+    def test_with_atom_group(self, universe):
+        analysis = SASAAnalysis(
+                universe.atoms)
+        analysis.run()
+        assert analysis.n_frames == 3
+
 
     def test_total_sasa_calculation_results(self, analysis):
         analysis.run(stop=3)