diff --git a/solventmapcreator/test/solvationcalculationtest/fractionaloccupancycalculatortest.py b/solventmapcreator/test/solvationcalculationtest/fractionaloccupancycalculatortest.py index 96698762d968fbdc511e9e08b8d3097d8aa06ca1..54fa0bafc29142aa2477809f68504713e0d2ee45 100644 --- a/solventmapcreator/test/solvationcalculationtest/fractionaloccupancycalculatortest.py +++ b/solventmapcreator/test/solvationcalculationtest/fractionaloccupancycalculatortest.py @@ -29,6 +29,7 @@ class FractionalOccupancyCalculatorTestCase(unittest.TestCase): expected_value = (55.35 * 4.0 /300.0) + (0.001/300) actual_value = fractionaloccupancycalculator.calculate_fractional_occupancy_for_phase("resources/watersolvent.xml", "water", 0.001) + self.assertAlmostEqual(expected_value, actual_value) def test_calculate_fractional_occupancy_contribution_from_solute(self): """Test to see if expected value is returned. """