update to make sure correct range is covered as axis is reverted in x direction.

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):

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,

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]))