diff --git a/solventmapcreator/solvationcalculation/solvationplotinformation.py b/solventmapcreator/solvationcalculation/solvationplotinformation.py index af7267b2f6232f18807e33ab884a3617895e1ac2..999cb671a75d922f3c4ab9c84c543f38a28f0510 100644 --- a/solventmapcreator/solvationcalculation/solvationplotinformation.py +++ b/solventmapcreator/solvationcalculation/solvationplotinformation.py @@ -38,14 +38,16 @@ def create_line_lists(axis_range): """ x_range = int(np.abs(axis_range[0] - axis_range[1])) y_range = int(np.abs(axis_range[2]- axis_range[3])) + LOGGER.debug("x range: %d", x_range) + LOGGER.debug("y range: %d", y_range) if y_range <= 5: h_lines = [x/4.0 for x in range(int(np.floor(axis_range[2])), 4 * y_range + 1)] else: h_lines = [x/2.0 for x in range(int(np.floor(axis_range[2])), 2 * y_range + 1)] if x_range <= 5: - v_lines = [x/4.0 for x in range(int(np.floor(axis_range[0])), 4 * x_range + 1)] + v_lines = [x/4.0 for x in range(int(np.floor(axis_range[1])), 4 * x_range + 1)] else: - v_lines = [x/2.0 for x in range(int(np.floor(axis_range[0])), 2 * x_range + 1)] + v_lines = [x/2.0 for x in range(int(np.floor(axis_range[1])), 2 * x_range + 1)] return {"h_lines":h_lines, "v_lines":v_lines} def create_input_data_values(epsilon_i_list, epsilon_j_list, temperature, theta, polynomial_coefficients): diff --git a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py index 2190fb4913d3bd75994b070acf29d20fd065979b..8b10ed200e25ed7b5576fbd47b9dfa1fe2cd9341 100644 --- a/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py +++ b/solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py @@ -69,7 +69,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase): "figure_label":"water_solv_map", "levels":[-9, -7, -5], "h_lines":[0., 0.25, 0.5, 0.75, 1.0], - "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} + "v_lines":[0.0, 0.25, 0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} 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) @@ -109,7 +109,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase): "plot_axis_range":(2.0, 0.0, 0.0, 1.0), "levels":[-9, -7], "h_lines":[0., 0.25, 0.5, 0.75, 1.0], - "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} + "v_lines":[0.0, 0.25, 0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} 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 b96e49d7b90a767c58024e3766c860f8110941e0..14b74eeb188705375d40aa6300bcb1c7071b0d28 100644 --- a/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py +++ b/solventmapcreator/test/solvationcalculationtest/solvationplotinformationtest.py @@ -40,7 +40,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase): "plot_axis_range":(2.0, 0.0, 0.0, 1.0), "levels":[-9, -7], "h_lines":[0., 0.25, 0.5, 0.75, 1.0], - "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} + "v_lines":[0.0, 0.25, 0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} 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(): @@ -59,7 +59,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase): "plot_axis_range":(2.0, 0.0, 0.0, 1.0), "levels":[-9, -7], "h_lines":[0., 0.25, 0.5, 0.75, 1.0], - "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} + "v_lines":[0.0, 0.25, 0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} input_dict = {'x_data':np.array([[0, 0], [1, 1], [2, 2]]), 'y_data':np.array([[0, 1], [0, 1], [0, 1]]), 'z_data':np.array([[-7.396882, -8.217107], @@ -78,7 +78,7 @@ class SolvationPlotInformationTestCase(unittest.TestCase): """Test to se if expected values are returned. """ expected_dict = {"h_lines":[0., 0.25, 0.5, 0.75, 1.0], - "v_lines":[0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} + "v_lines":[0.0, 0.25, 0.5, 0.75, 1., 1.25, 1.5, 1.75, 2.]} actual_dict = solvationplotinformation.create_line_lists((2.0, 0.0, 0.0, 1.0)) for key in expected_dict.keys(): np.testing.assert_array_equal(np.array(expected_dict[key]), np.array(actual_dict[key]))