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Adding test for united atom bead with no heavy atom
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tests/test_CodeEntropy/test_levels.py

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@@ -421,6 +421,28 @@ def test_get_beads_united_atom_level(self):
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data_container.select_atoms.call_count, 4
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) # 1 for heavy_atoms + 3 beads
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def test_get_beads_hydrogen_molecule(self):
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"""
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Test `get_beads` for 'united_atom' level.
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Should return one bead for molecule with no heavy atoms.
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"""
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level_manager = LevelManager()
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data_container = MagicMock()
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heavy_atoms = []
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data_container.select_atoms.side_effect = [
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heavy_atoms,
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"hydrogen",
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]
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result = level_manager.get_beads(data_container, level="united_atom")
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self.assertEqual(len(result), 1)
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self.assertEqual(result, ["hydrogen"])
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self.assertEqual(
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data_container.select_atoms.call_count, 2
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) # 1 for heavy_atoms + 1 beads
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def test_get_axes_united_atom_no_bonds(self):
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"""
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Test `get_axes` for 'united_atom' level when no bonded atoms are found.

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