diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py index d09b9e337429e2c3db00824b573c8bcc24933b31..640582e88e37c78b6a1445a842df090f4fe8416f 100644 --- a/solventmapcreator/solvationcalculation/solvationplotinformation.py +++ b/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. diff --git a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py index 0807e3ab4267baf7e114da261be4f46fb31bc179..022be01e3de247626d3d01f59c6971dfae3d55f7 100644 --- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py +++ b/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, diff --git a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py index 28300e4258c058dd8266404a237c7bd4a3cbdba7..60edfa1ced04d91c218ef01af488d1cc9828c694 100644 --- a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py +++ b/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():