Dateien nach "ILP/Vanilla" hochladen

ILP/Vanilla/nmrSimilarityVanillien.py

@@ -280,17 +280,17 @@ def main():
             for correctionvalue in correctionvalues: 
                 spectrumrefcorrected = correction(spectrumref, correctionvalue) #CCAFFEINE 11 (klappt hier sehr gut) CCAFFEINE2 12 CPARAXANTHINE 10 CNMR1 9, 10 o 11 (sehr gut) CNMR2 10 o 11
                 similaritylist = []
-                binwidthlist = np.arange(0.1, 3.9, 0.1)
+                binwidthlist = np.arange(0.1, 1.1, 0.1)
                 for i in binwidthlist:
                     similaritylist.append(similarity_nmr(spectrumtrue, spectrumrefcorrected, i))
                 similaritymean = sum(similaritylist) / len(similaritylist)
                 similaritybycorrection.append(similaritymean)
             likelihoods.append(sum(similaritybycorrection)/len(similaritybycorrection))
-    if normalize:
-        normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
-        print(normalizedlikelihood)
-    if not normalize:
-        notnormalizedlikelihood = [round(likelihood, 2) for likelihood in likelihoods]
-        print(notnormalizedlikelihood)
+        if normalize:
+            normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
+            print(normalizedlikelihood)
+        if not normalize:
+            notnormalizedlikelihood = [round(likelihood, 2) for likelihood in likelihoods]
+            print(notnormalizedlikelihood)
 if __name__ == "__main__":
     main()

ILP/Vanilla/vanillasynthesis.py

@@ -76,10 +76,15 @@ def print_solution(title, flow_solution, binary_solution, hyperedges):
 def main():
     VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd',  '34Dihydroxybenzaldehyd']
 
-    #Results for comparison with p-Coumaricacid bei shift von 2.5
+    #Results for comparison with p-Coumaricacid bei shift von 2.5 mit binwidth 0.1 bis 3.9
     NMR1 = [0.37, 0.65, 0.38, 0.25, 0.55, 0.2, 0.47, 0.44]
-    #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5
+    #Results for comparison with p-Coumaricacid bei shift von 2.5 mit binwidth 0.1 bis 1.1
+    NMR1 = [0.09, 0.38, 0.12, 0.09, 0.34, 0.02, 0.34, 0.17]
+    #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5 mit binwidth 0.1 bis 3.9
     NMR2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51]
+    #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5 mit binwidth 0.1 bis 1.1
+    NMR2 = [0.17, 0.44, 0.12, 0.18, 0.15, 0.03, 0.26, 0.17]
+    
 
     #Chosable parameters
     modes = ["Product", "Average"]