create method to calculate matrix.

solventmapcreator/solvationcalculation/solvationcalculator.py

@@ -39,6 +39,16 @@ pairwise manner. As detailed in DOI: http://dx.doi.org/10.1039/c3sc22124e.
 """
 EVDW = -5.6
 
+def calcluate_association_energy_matrix(epsilon_i_list, epsilon_j_list, temperature, theta, polynomial_coefficients):
+    """This iterates through and fills an array with all the solvation energies.
+    """
+    association_matrix = np.zeros((len(epsilon_i_list), len(epsilon_j_list)))
+    for i in range(len(epsilon_i_list)):
+        for j in range(len(epsilon_j_list)):
+            association_energy = calculate_association_energy(epsilon_i_list[i], epsilon_j_list[j], temperature, theta, polynomial_coefficients)
+            association_matrix[i][j] = association_energy
+    return association_matrix
+
 def calculate_association_energy(epsilon_i, epsilon_j, temperature, theta, polynomial_coefficients):
     """This calculates the energy described above
     """

solventmapcreator/test/solvationcalculationtest/solvationcalculatortest.py

@@ -24,6 +24,12 @@ class SolvationCalculatorTestCase(unittest.TestCase):
     def tearDown(self):
         """tear down after tests.
         """
+    def test_calcluate_association_energy_matrix(self):
+        """Test to see if expected matrix is produced.
+        """
+        expected_array = np.array([[-1.2500649680700651]])
+        actual_array = solvationcalculator.calcluate_association_energy_matrix([1.0],[1.0], 298.0, 1.0, np.array([0.5, 1.0]))
+        np.testing.assert_array_almost_equal(expected_array, actual_array)
     def test_calculate_association_energy(self):
         """Test to see if expected_value is returned.
         """