More UnitTesting

sarahshi · Feb 27, 2024 · 046d344 · 046d344
1 parent 29e6855
commit 046d344
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Showing 4 changed files with 17 additions and 10 deletions.
diff --git a/UnitTests/test_thickness.py b/UnitTests/test_thickness.py
@@ -77,18 +77,20 @@ def test_process_thickness(self):
                 remove_baseline=False,
                 plotting=False,
                 phaseol=True)
+
             thickness_results_gl = pig.calculate_mean_thickness(
                 self.dfs_dict,
                 1.546,
                 self.wn_high_gl,
                 self.wn_low_gl,
                 remove_baseline=False,
                 plotting=False,
-                phaseol=True)
+                phaseol=False)
+
             result_ol = float(thickness_results_ol['Thickness_M'].iloc[0])
             expected_ol = 79.81
             result_gl = float(thickness_results_gl['Thickness_M'].iloc[0])
-            expected_gl = 88.34
+            expected_gl = 8.83
             self.assertAlmostEqual(
                 result_ol,
                 expected_ol,
@@ -103,6 +105,7 @@ def test_process_thickness(self):
                 2,
                 msg="Glass thickness test and expected values from "
                     "calculate_mean_thickness function disagree")
+
             if thickness_results_ol.isnull().any().any():
                 self.assertTrue(thickness_results_ol.isnull().any().any(), 
                                 "Expected NaN values in the result due to processing failures.")
@@ -120,5 +123,10 @@ def test_process_thickness(self):
         except Exception as e:
             self.fail(f"Unexpected exception occurred: {e}")
 
+    def test_invalid_wavenumber_range(self):
+
+        with self.assertRaises(ValueError):
+            pig.calculate_mean_thickness(self.dfs_dict, 1.546, self.wn_high_gl, self.wn_low_gl)
+
 if __name__ == '__main__':
     unittest.main()
diff --git a/docs/examples/transmission_ftir/PyIRoGlass_Transmission.ipynb b/docs/examples/transmission_ftir/PyIRoGlass_Transmission.ipynb
@@ -54,7 +54,6 @@
     "import numpy as np\n",
     "import pandas as pd\n",
     "\n",
-    "sys.path.append('../../../src/')\n",
     "import PyIRoGlass as pig\n",
     "\n",
     "from IPython.display import Image\n",

diff --git a/src/PyIRoGlass/core.py b/src/PyIRoGlass/core.py
@@ -548,7 +548,7 @@ def NIR_process(data, wn_low, wn_high, peak):
     PH_krige_index = int(
         data_output["Peak_Subtract"][
             data_output["Peak_Subtract"] == PH_max
-        ].index.to_numpy()
+        ].index.to_numpy()[0]
     )
     PH_std = (
         data_output["Peak_Subtract"]

diff --git a/src/PyIRoGlass/thickness.py b/src/PyIRoGlass/thickness.py
@@ -288,14 +288,14 @@ def calculate_mean_thickness(dfs_dict, n, wn_high, wn_low,
 
     ThickDF = pd.DataFrame(
         columns=[
+            'Thickness_M',
+            'Thickness_STD',
             'Peak_Thicknesses',
             'Peak_Thickness_M',
             'Peak_Thickness_STD',
             'Trough_Thicknesses',
             'Trough_Thickness_M',
-            'Trough_Thickness_STD',
-            'Thickness_M',
-            'Thickness_STD'
+            'Trough_Thickness_STD'
             ]
             )
 
@@ -363,6 +363,8 @@ def calculate_mean_thickness(dfs_dict, n, wn_high, wn_low,
                 ).round(2)
 
             ThickDF.loc[f"{filename}"] = pd.Series({
+                'Thickness_M': mean_t,
+                'Thickness_STD': std_t,
                 'Peak_Thicknesses': t_peaks_filt,
                 'Peak_Thickness_M': mean_t_peaks_filt,
                 'Peak_Thickness_STD': std_t_peaks_filt,
@@ -372,9 +374,7 @@ def calculate_mean_thickness(dfs_dict, n, wn_high, wn_low,
                 'Trough_Thickness_M': mean_t_troughs_filt,
                 'Trough_Thickness_STD': std_t_troughs_filt,
                 'Trough_Loc': troughs_loc_filt,
-                'Trough_Diff': troughs_diff_filt,
-                'Thickness_M': mean_t,
-                'Thickness_STD': std_t
+                'Trough_Diff': troughs_diff_filt
                 })
 
         except Exception as e: