update levels for solvent map.

solventmapcreator/solvationcalculation/solvationplotinformation.py

@@ -26,7 +26,7 @@ def create_input_data_labels(epsilon_i_list, epsilon_j_list, x_label, y_label):
     """
     axis_range = get_axis_range(epsilon_i_list, epsilon_j_list)
     return {"x_label":x_label, "y_label":y_label, "plot_axis_range":axis_range,
-            "levels":[2*x -30.0 for x in range(31)]}
+            "levels":[2*x -31.0 for x in range(32)]}
 
 def create_input_data_values(epsilon_i_list, epsilon_j_list, temperature, theta, polynomial_coefficients):
     """This calculates the association energy matrix, and also generates the meshgrids ofthe x and y data.

solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py

@@ -67,7 +67,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
                          "x_label":"$\\beta$", "y_label":"$\\alpha$",
                          "plot_axis_range":(2.0, 0.0, 0.0, 1.0),
                          "figure_label":"water_solv_map",
-                         "levels":[2*x -20.0 for x in range(21)]}
+                         "levels":[2*x -31.0 for x in range(32)]}
         actual_dict = solvationmapgenerator.create_plot_input_data_from_files(self.epsilon_i_list, self.epsilon_j_list,
                                                                               "resources/watersolvent.xml", "water",
                                                                               "resources/expected_poly_fit.csv", 1)
@@ -105,7 +105,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
                                             [-8.004792, -7.545754]]),
                          "x_label":"x_label", "y_label":"y_label",
                          "plot_axis_range":(2.0, 0.0, 0.0, 1.0),
-                         "levels":[2*x -20.0 for x in range(21)]}
+                         "levels":[2*x -31.0 for x in range(32)]}
         actual_dict = solvationmapgenerator.create_plot_input_data(self.epsilon_i_list,
                                                                    self.epsilon_j_list,
                                                                    298.0, 1.0,

solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py

@@ -38,7 +38,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
                                             [-8.004792, -7.545754]]),
                          "x_label":"x_label", "y_label":"y_label",
                          "plot_axis_range":(2.0, 0.0, 0.0, 1.0),
-                         "levels":[2*x -20.0 for x in range(21)]}
+                         "levels":[2*x -31.0 for x in range(32)]}
         actual_dict = solvationplotinformation.create_plot_input_data(self.epsilon_i_list, self.epsilon_j_list, 298.0, 1.0, np.array([0.5, 1.0]), "x_label", "y_label")
         self.assertListEqual(sorted(expected_dict.keys()), sorted(actual_dict.keys()))
         for key in expected_dict.keys():
@@ -53,7 +53,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase):
         """
         expected_dict = {"x_label":"x_label", "y_label":"y_label",
                          "plot_axis_range":(2.0, 0.0, 0.0, 1.0),
-                         "levels":[2*x -20.0 for x in range(21)]}
+                         "levels":[2*x -31.0 for x in range(32)]}
         actual_dict = solvationplotinformation.create_input_data_labels(self.epsilon_i_list, self.epsilon_j_list, "x_label", "y_label")
         self.assertListEqual(sorted(expected_dict.keys()), sorted(actual_dict.keys()))
         for key in expected_dict.keys():