update to make use of directory path in filename.

solventmapcreator/solvationcalculation/solvationmapgenerator.py

@@ -48,19 +48,22 @@ def create_plot_input_data_from_files(epsilon_i_list, epsilon_j_list,
     input_data = create_plot_input_data(epsilon_i_list, epsilon_j_list,
                                         temperature, theta, polynomial_coefficients,
                                         x_label, y_label)
-    append_output_filename_stem(input_data, solvent_id)
+    append_output_filename_stem(input_data, solvent_id, **kwargs)
     return input_data
 
-def append_output_filename_stem(plot_input_data, solvent_id):
+def append_output_filename_stem(plot_input_data, solvent_id, **kwargs):
     """This generates the outputfilename stem for the plot, and appends it to
     the plotting input data.
     """
-    plot_input_data['figure_label'] = create_output_filename_stem(solvent_id)
+    plot_input_data['figure_label'] = create_output_filename_stem(solvent_id, kwargs.get("directory", ""))
 
-def create_output_filename_stem(solvent_id):
+def create_output_filename_stem(solvent_id, directory):
     """This generates the outputfilename stem for the plot.
     """
-    return solvent_id.replace(',', '_')
+    if directory != '':
+        return directory + '/' + solvent_id.replace(',', '_')  + '_solv_map'
+    else:
+        return solvent_id.replace(',', '_')  + '_solv_map'
 
 def create_plot_input_data(epsilon_i_list, epsilon_j_list, temperature, theta,
                            polynomial_coefficients, x_label, y_label):

solventmapcreator/test/solvationcalculationtest/solvationmapgeneratortest.py

@@ -44,7 +44,7 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
                                             [-2.389432,  0.06058]]),
                          "x_label":"\\beta", "y_label":"\\alpha",
                          "plot_axis_range":((0.0, 2.0), (0.0, 1.0)),
-                         "figure_label":"water"}
+                         "figure_label":"water_solv_map"}
         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)
@@ -59,16 +59,19 @@ class SolvationMapGeneratorTestCase(unittest.TestCase):
     def test_append_output_filename_stem(self):
         """Test to see if filename stem is appended.
         """
-        expected_dict = {"figure_label":"water"}
+        expected_dict = {"figure_label":"water_solv_map"}
         actual_dict = {}
         solvationmapgenerator.append_output_filename_stem(actual_dict, "water")
         self.assertDictEqual(expected_dict, actual_dict)
     def test_create_output_filename_stem(self):
         """Test to see if expected file name stem is produced.
         """
-        expected_filename_stem = "water_"
-        actual_filename_stem = solvationmapgenerator.create_output_filename_stem("water,")
+        expected_filename_stem = "water__solv_map"
+        actual_filename_stem = solvationmapgenerator.create_output_filename_stem("water,", "")
         self.assertEqual(expected_filename_stem, actual_filename_stem)
+        expected_filename_stem2 = "dir/water__solv_map"
+        actual_filename_stem2 = solvationmapgenerator.create_output_filename_stem("water,", "dir")
+        self.assertEqual(expected_filename_stem2, actual_filename_stem2)
     def test_create_plot_input_data(self):
         """Test to see if expected input data is returned.
         """