diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py index da398a49afadbaf74a93559513cff54fd27a0dba..c00c6e52f0a9a0df01fe5879e7fcba573f41a1ea 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 -10.0 for x in range(11)]} + "levels":[2*x -20.0 for x in range(21)]} 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 f539ebcbca7bb06c5b9bcdd006367d96043dd65c..e4795d757b52c252ff17555c0275f5eb41558869 100644 --- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py +++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py @@ -45,7 +45,7 @@ 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 -10.0 for x in range(11)]} + "levels":[2*x -20.0 for x in range(21)]} 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) @@ -83,7 +83,7 @@ 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 -10.0 for x in range(11)]} + "levels":[2*x -20.0 for x in range(21)]} 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 4a6476f1a7e4e83e481768442237a3f48a90b4ab..28300e4258c058dd8266404a237c7bd4a3cbdba7 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 -10.0 for x in range(11)]} + "levels":[2*x -20.0 for x in range(21)]} 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 -10.0 for x in range(11)]} + "levels":[2*x -20.0 for x in range(21)]} 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():