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small refinements to the comments within test_entropy.py to tidy it up
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Lines changed: 1 addition & 5 deletions

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tests/test_CodeEntropy/test_entropy.py

Lines changed: 1 addition & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -270,9 +270,8 @@ def test_calculate_water_entropy_minimal(self, mock_get_entropy):
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self.entropy_manager._log_residue_data = MagicMock()
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self.entropy_manager._log_result = MagicMock()
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273-
# Minimal mocked return from get_interfacial_water_orient_entropy
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mock_get_entropy.return_value = (
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{}, # Sorient_dict (not used here)
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{},
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None,
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MagicMock(
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translational_S={("ACE_1", "WAT"): 10.0},
@@ -281,7 +280,6 @@ def test_calculate_water_entropy_minimal(self, mock_get_entropy):
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None,
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)
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284-
# Minimal internal state
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self.entropy_manager._residue_results_df = pd.DataFrame(
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[
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{
@@ -305,11 +303,9 @@ def test_calculate_water_entropy_minimal(self, mock_get_entropy):
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]
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)
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# Call the real method
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mock_universe = MagicMock()
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self.entropy_manager._calculate_water_entropy(mock_universe, 0, 10, 1)
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# Assert that only ACE is logged with correct values
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self.entropy_manager._log_result.assert_has_calls(
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[
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call("ACE", "water", "Orientational", 5.0),

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