diff test/test_export_to_metexp_tabular.py @ 21:19d8fd10248e

* Added interface to METEXP data store, including tool to fire queries in batch mode * Improved quantification output files of MsClust, a.o. sorting mass list based on intensity (last two columns of quantification files) * Added Molecular Mass calculation method

--- a/test/test_export_to_metexp_tabular.py	Tue Feb 11 12:29:50 2014 +0100
+++ b/test/test_export_to_metexp_tabular.py	Wed Mar 05 17:20:11 2014 +0100
@@ -10,6 +10,27 @@
 class IntegrationTest(unittest.TestCase):
 
 
+    def test_MM_calculations(self):
+        '''
+        test the implemented method for MM calculations for 
+        given chemical formulas
+        '''
+        export_to_metexp_tabular.init_elements_and_masses_map()
+        
+        formula = "C8H18O3"
+        # should be = 12.01*8 + 1.01*18 + 16*3 = 162.26
+        result = export_to_metexp_tabular.get_molecular_mass(formula)
+        self.assertEqual(162.26, result)
+        
+        formula = "CH2O3Fe2Ni"
+        # should be = 12.01*1 + 1.01*2 + 16*3 + 55.85*2 + 58.71 = 232.44
+        result = export_to_metexp_tabular.get_molecular_mass(formula)
+        self.assertAlmostEqual(232.44, result, 2)
+        
+        
+        
+        
+
     def test_combine_output_simple(self):
         '''
         comment me
@@ -28,7 +49,13 @@
         sys.argv = ['test',
                     rankfilter_and_caslookup_combined_file,
                     msclust_quantification_and_spectra_file,
-                    output_csv]
+                    output_csv, 
+                    'tomato',
+                    'leafs',
+                    'test experiment',
+                    'pieter',
+                    'DB5 column']
+        
         # Execute main function with arguments provided through sys.argv
         export_to_metexp_tabular.main()