Dateien nach "ILP/Vanilla" hochladen

2026-09-16 10:41:37 +02:00
parent d7f79f2114
commit 6cbf76a79b
1 changed files with 6 additions and 2 deletions
@@ -80,13 +80,17 @@ def main():
    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
    NMR2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51]
-    #Change to only have one likelihood, where with manual order association
-    NMRE = [0.0, 0.65, 0.38, 0.25, 0.37, 0.24, 0.62, 0.0]

    #Chosable parameters
    modes = ["Product", "Average"]
    mode = modes[0] 
    normalize = False
+    
+    if normalize:
+        NMR1 = [round(l/sum(NMR1), 2) for l in NMR1]
+        NMR2 = [round(l/sum(NMR2), 2) for l in NMR2]
+    #Change to only have one likelihood, where with manual order association
+    NMRE = [0.0, NMR1[1], NMR1[2], NMR1[3], NMR2[4], NMR2[5], NMR2[6], 0.0]

    #Kombiniert Molekül mit Wahrscheinlichkeit für NMR1:
    VERTICE1 = {}