Add unit tests for measurement grouping and condition extraction

Introduced a new test suite in `test_group_measurements.py` to validate the functionality of `_get_measurement_conditions` and `group_measurements` functions. The tests cover various scenarios including prepared and initial values, precedence rules, and grouping behavior based on identical and differing conditions. This enhances the test coverage for measurement data handling in the project.

Author: haeussma

tests/unit/test_group_measurements.py

@@ -0,0 +1,364 @@
+from unittest.mock import Mock
+
+from pyenzyme.tools import (
+    _conditions_to_hashable,
+    _get_measurement_conditions,
+    group_measurements,
+)
+
+
+class TestGetMeasurementConditions:
+    """Test suite for _get_measurement_conditions function"""
+
+    def test_with_prepared_values(self):
+        """Test extracting conditions from measurement with prepared values"""
+        # Arrange
+        species_data = [
+            Mock(species_id="s1", prepared=10.0, initial=None),
+            Mock(species_id="s2", prepared=5.0, initial=None),
+        ]
+        measurement = Mock(species_data=species_data, ph=7.4, temperature=25.0)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {"s1": 10.0, "s2": 5.0, "ph": 7.4, "temperature": 25.0}
+        assert conditions == expected
+
+    def test_with_initial_values(self):
+        """Test extracting conditions from measurement with initial values"""
+        # Arrange
+        species_data = [
+            Mock(species_id="s1", prepared=None, initial=8.0),
+            Mock(species_id="s2", prepared=None, initial=3.0),
+        ]
+        measurement = Mock(species_data=species_data, ph=6.8, temperature=30.0)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {"s1": 8.0, "s2": 3.0, "ph": 6.8, "temperature": 30.0}
+        assert conditions == expected
+
+    def test_prepared_takes_precedence_over_initial(self):
+        """Test that prepared values take precedence over initial values"""
+        # Arrange
+        species_data = [
+            Mock(species_id="s1", prepared=15.0, initial=10.0),
+            Mock(species_id="s2", prepared=None, initial=5.0),
+        ]
+        measurement = Mock(species_data=species_data, ph=None, temperature=None)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {
+            "s1": 15.0,  # prepared value used
+            "s2": 5.0,  # initial value used since prepared is None
+        }
+        assert conditions == expected
+
+    def test_with_no_concentration_values(self):
+        """Test with species data having no prepared or initial values"""
+        # Arrange
+        species_data = [
+            Mock(species_id="s1", prepared=None, initial=None),
+            Mock(species_id="s2", prepared=12.0, initial=None),
+        ]
+        measurement = Mock(species_data=species_data, ph=7.0, temperature=None)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {
+            "s2": 12.0,  # only s2 included since s1 has no values
+            "ph": 7.0,
+        }
+        assert conditions == expected
+
+    def test_with_no_environmental_conditions(self):
+        """Test with measurement having no pH or temperature"""
+        # Arrange
+        species_data = [
+            Mock(species_id="enzyme", prepared=1.0, initial=None),
+        ]
+        measurement = Mock(species_data=species_data, ph=None, temperature=None)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {
+            "enzyme": 1.0,
+        }
+        assert conditions == expected
+
+    def test_with_empty_species_data(self):
+        """Test with measurement having no species data"""
+        # Arrange
+        measurement = Mock(species_data=[], ph=7.5, temperature=37.0)
+
+        # Act
+        conditions = _get_measurement_conditions(measurement)
+
+        # Assert
+        expected = {"ph": 7.5, "temperature": 37.0}
+        assert conditions == expected
+
+
+class TestConditionsToHashable:
+    """Test suite for _conditions_to_hashable function"""
+
+    def test_with_normal_conditions(self):
+        """Test converting normal conditions dict to hashable tuple"""
+        # Arrange
+        conditions = {"s1": 10.0, "ph": 7.4, "temperature": 25.0, "s2": 5.0}
+
+        # Act
+        hashable = _conditions_to_hashable(conditions)
+
+        # Assert
+        expected = (("ph", 7.4), ("s1", 10.0), ("s2", 5.0), ("temperature", 25.0))
+        assert hashable == expected
+        assert isinstance(hashable, tuple)
+
+    def test_with_empty_conditions(self):
+        """Test converting empty conditions dict"""
+        # Arrange
+        conditions = {}
+
+        # Act
+        hashable = _conditions_to_hashable(conditions)
+
+        # Assert
+        assert hashable == ()
+        assert isinstance(hashable, tuple)
+
+    def test_order_consistency(self):
+        """Test that the same conditions always produce the same hashable tuple"""
+        # Arrange
+        conditions1 = {"b": 2, "a": 1, "c": 3}
+        conditions2 = {"c": 3, "a": 1, "b": 2}
+
+        # Act
+        hashable1 = _conditions_to_hashable(conditions1)
+        hashable2 = _conditions_to_hashable(conditions2)
+
+        # Assert
+        assert hashable1 == hashable2
+        assert hashable1 == (("a", 1), ("b", 2), ("c", 3))
+
+    def test_hashable_can_be_used_as_dict_key(self):
+        """Test that the returned tuple can be used as a dictionary key"""
+        # Arrange
+        conditions = {"s1": 10.0, "ph": 7.4}
+        hashable = _conditions_to_hashable(conditions)
+
+        # Act & Assert
+        test_dict = {hashable: "group_1"}
+        assert test_dict[hashable] == "group_1"
+
+
+class TestGroupMeasurements:
+    """Test suite for group_measurements function"""
+
+    def test_with_identical_conditions(self):
+        """Test grouping measurements with identical conditions"""
+        # Arrange
+        species_data1 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        species_data2 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+
+        measurement1 = Mock(
+            species_data=species_data1, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement2 = Mock(
+            species_data=species_data2, ph=7.4, temperature=25.0, group_id=None
+        )
+
+        enzmldoc = Mock(measurements=[measurement1, measurement2])
+
+        # Act
+        result = group_measurements(enzmldoc)
+
+        # Assert
+        assert result == enzmldoc
+        assert measurement1.group_id == measurement2.group_id
+        assert measurement1.group_id == "group_0"
+
+    def test_with_different_conditions(self):
+        """Test grouping measurements with different conditions"""
+        # Arrange
+        species_data1 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        species_data2 = [
+            Mock(species_id="s1", prepared=15.0, initial=None)
+        ]  # Different concentration
+
+        measurement1 = Mock(
+            species_data=species_data1, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement2 = Mock(
+            species_data=species_data2, ph=7.4, temperature=25.0, group_id=None
+        )
+
+        enzmldoc = Mock(measurements=[measurement1, measurement2])
+
+        # Act
+        result = group_measurements(enzmldoc)
+
+        # Assert
+        assert result == enzmldoc
+        assert measurement1.group_id != measurement2.group_id
+        assert measurement1.group_id == "group_0"
+        assert measurement2.group_id == "group_1"
+
+    def test_with_different_ph(self):
+        """Test grouping measurements with different pH values"""
+        # Arrange
+        species_data1 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        species_data2 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+
+        measurement1 = Mock(
+            species_data=species_data1, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement2 = Mock(
+            species_data=species_data2,
+            ph=8.0,  # Different pH
+            temperature=25.0,
+            group_id=None,
+        )
+
+        enzmldoc = Mock(measurements=[measurement1, measurement2])
+
+        # Act
+        group_measurements(enzmldoc)
+
+        # Assert
+        assert measurement1.group_id != measurement2.group_id
+        assert measurement1.group_id == "group_0"
+        assert measurement2.group_id == "group_1"
+
+    def test_with_no_measurements(self):
+        """Test with document containing no measurements"""
+        # Arrange
+        enzmldoc = Mock(measurements=[])
+
+        # Act
+        result = group_measurements(enzmldoc)
+
+        # Assert
+        assert result == enzmldoc
+
+    def test_with_single_measurement(self):
+        """Test with document containing single measurement"""
+        # Arrange
+        species_data = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        measurement = Mock(
+            species_data=species_data, ph=7.4, temperature=25.0, group_id=None
+        )
+        enzmldoc = Mock(measurements=[measurement])
+
+        # Act
+        result = group_measurements(enzmldoc)
+
+        # Assert
+        assert result == enzmldoc
+        assert measurement.group_id == "group_0"
+
+    def test_with_multiple_identical_and_different_conditions(self):
+        """Test complex scenario with multiple measurements having various conditions"""
+        # Arrange
+        # Two measurements with identical conditions
+        species_data1 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        species_data2 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+
+        # One measurement with different conditions
+        species_data3 = [Mock(species_id="s1", prepared=15.0, initial=None)]
+
+        # Another measurement identical to the first two
+        species_data4 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+
+        measurement1 = Mock(
+            species_data=species_data1, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement2 = Mock(
+            species_data=species_data2, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement3 = Mock(
+            species_data=species_data3, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement4 = Mock(
+            species_data=species_data4, ph=7.4, temperature=25.0, group_id=None
+        )
+
+        enzmldoc = Mock(
+            measurements=[measurement1, measurement2, measurement3, measurement4]
+        )
+
+        # Act
+        group_measurements(enzmldoc)
+
+        # Assert
+        # measurement1, measurement2, and measurement4 should have the same group_id
+        assert measurement1.group_id == measurement2.group_id == measurement4.group_id
+        assert measurement3.group_id != measurement1.group_id
+        assert measurement1.group_id == "group_0"
+        assert measurement3.group_id == "group_1"
+
+    def test_group_id_format(self):
+        """Test that group IDs follow the expected format"""
+        # Arrange
+        species_data1 = [Mock(species_id="s1", prepared=10.0, initial=None)]
+        species_data2 = [Mock(species_id="s1", prepared=15.0, initial=None)]
+        species_data3 = [Mock(species_id="s1", prepared=20.0, initial=None)]
+        species_data4 = [Mock(species_id="s1", prepared=20.0, initial=None)]
+
+        measurement1 = Mock(
+            species_data=species_data1, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement2 = Mock(
+            species_data=species_data2, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement3 = Mock(
+            species_data=species_data3, ph=7.4, temperature=25.0, group_id=None
+        )
+        measurement4 = Mock(
+            species_data=species_data4, ph=7.4, temperature=25.0, group_id=None
+        )
+
+        enzmldoc = Mock(
+            measurements=[measurement1, measurement2, measurement3, measurement4]
+        )
+
+        # Act
+        group_measurements(enzmldoc)
+
+        # Assert
+        assert measurement1.group_id == "group_0"
+        assert measurement2.group_id == "group_1"
+        assert measurement3.group_id == "group_2"
+        assert measurement4.group_id == "group_2"
+
+
+class TestGroupMeasurementsIntegration:
+    """Integration tests using the existing fixtures"""
+
+    def test_with_valid_measurement_fixture(self, measurement_valid):
+        """Test group_measurements with the existing valid measurement fixture"""
+        # Arrange
+        original_measurements = measurement_valid.measurements.copy()
+
+        # Act
+        result = group_measurements(measurement_valid)
+
+        # Assert
+        assert result == measurement_valid
+        assert len(measurement_valid.measurements) == len(original_measurements)
+
+        # Check that all measurements got group_ids assigned
+        for measurement in measurement_valid.measurements:
+            assert measurement.group_id is not None
+            assert measurement.group_id.startswith("group_")