added methods to get the lowest order where the RMSE drops below a threshold.

solventmapcreator/polynomialanalysis/polynomialdataanalysis.py

@@ -81,6 +81,34 @@ def get_solvent_id(order_info_list):
     """
     return [order_info_list[i][0] for i in range(len(order_info_list))]
 
+def get_smallest_order_below_threshold(polynomial_dict_by_solvent_id, threshold):
+    """This returns dict with tuples containing the information.
+    """
+    smallest_rmse_order_dict = {}
+    for solvent_id, polynomial_dict in polynomial_dict_by_solvent_id.items():
+        smallest_order, rmse_value = extract_smallest_order_below_threshold(polynomial_dict, threshold)
+        info_tuple = (solvent_id, rmse_value)
+        if smallest_order not in smallest_rmse_order_dict.keys():
+            smallest_rmse_order_dict[smallest_order]= [info_tuple]
+        else:
+            smallest_rmse_order_dict[smallest_order].append(info_tuple)
+    return smallest_rmse_order_dict
+
+def extract_smallest_order_below_threshold(polynomial_dict, threshold):
+    """This gets the order of the polynomial below which the RMSE drops below
+    the threshold given.
+    """
+    smallest_order = None
+    rmse_value = None
+    for order, info in polynomial_dict.items():
+        if smallest_order == None and info["RMSE"] < threshold:
+            smallest_order = order
+            rmse_value = info["RMSE"]
+        elif info["RMSE"] < threshold and order < smallest_order:
+            smallest_order = order
+            rmse_value = info["RMSE"]
+    return smallest_order, rmse_value
+
 def get_best_poly_fit_rmse(polynomial_dict_by_solvent_id):
     """This returns a dict with tuples containing the information.
     """

solventmapcreator/test/polynomialanalysistest/polynomialdataanalysistest.py

@@ -100,6 +100,20 @@ class PolynomialDataAnalysisTestCase(unittest.TestCase):
         expected_list = ['expected_poly_fit', 'expected_poly_fit2']
         actual_list = polynomialdataanalysis.get_solvent_id(self.rmse_dict[1])
         self.assertListEqual(expected_list, actual_list)
+    def test_get_smallest_order_below_threshold(self):
+        """Test to see if expected dict is returned.
+        """
+        expected_dict ={1: [('expected_poly_fit', 0.0154303), ('expected_poly_fit2', 0.0254303)]}
+        actual_dict = polynomialdataanalysis.get_smallest_order_below_threshold(self.expected_data_by_solvent_id, 0.03)
+        self.assertDictEqual(expected_dict, actual_dict)
+    def test_extract_smallest_order_below_threshold(self):
+        """Test to see if expected values are returned. 
+        """
+        expected_order = 1
+        expected_rmse = 0.0154303
+        actual_order, actual_rmse = polynomialdataanalysis.extract_smallest_order_below_threshold(self.expected_data_by_solvent_id["expected_poly_fit"], 0.016)
+        self.assertAlmostEqual(expected_rmse, actual_rmse)
+        self.assertEqual(expected_order, actual_order)
     def test_get_best_poly_fit_rmse(self):
         """Test to see if expected dict is produced.
         """