Dateien nach "ILP/Vanilla" hochladen

2026-08-12 14:56:59 +02:00
parent 5f79f9b212
commit 4af6c76929
1 changed files with 13 additions and 13 deletions
@@ -3,18 +3,18 @@ from gurobipy import GRB, Model, quicksum

 HYPEREDGES = {
    1: ([], ['Cinnamicacid']),
-    2: (['Cinnamicacid'], ['p_{0,0}']),
-    3: (['Cinnamicacid'], ['p_{0,1}']),
-    4: (['Cinnamicacid'], ['p_{0,2}']),
-    5: (['p_{0,0}'], ['p_{0,3}']),
-    6: (['p_{0,0}'], ['p_{0,4}']),
-    7: (['p_{0,1}'], ['p_{0,3}']),
-    8: (['p_{0,1}'], ['p_{0,5}']),
-    9: (['p_{0,2}'], ['p_{0,4}']),
-    10: (['p_{0,2}'], ['p_{0,5}']),
-    11: (['p_{0,3}'], ['34Dihydroxybenzaldehyd']),
-    12: (['p_{0,4}'], ['34Dihydroxybenzaldehyd']),
-    13: (['p_{0,5}'], ['34Dihydroxybenzaldehyd']),
+    2: (['Cinnamicacid'], ['p-Coumaricacid']),
+    3: (['Cinnamicacid'], ['m-Coumaricacid']),
+    4: (['Cinnamicacid'], ['Benzaldehyd']),
+    5: (['p-Coumaricacid'], ['Caffeicacid']),
+    6: (['p-Coumaricacid'], ['3-Hydroxybenzaldehyd']),
+    7: (['m-Coumaricacid'], ['Caffeicacid']),
+    8: (['m-Coumaricacid'], ['4-Hydroxybenzaldehyd']),
+    9: (['Benzaldehyd'], ['3-Hydroxybenzaldehyd']),
+    10: (['Benzaldehyd'], ['4-Hydroxybenzaldehyd']),
+    11: (['Caffeicacid'], ['34Dihydroxybenzaldehyd']),
+    12: (['3-Hydroxybenzaldehyd'], ['34Dihydroxybenzaldehyd']),
+    13: (['4-Hydroxybenzaldehyd'], ['34Dihydroxybenzaldehyd']),
    14: (['34Dihydroxybenzaldehyd'], []),
 }

@@ -24,7 +24,7 @@ HYPEREDGES = {
 #Can you save spectra values to add hypergraphposition to spectrainformation?
 #Compositespectra vs oredered set of spectra

-VERTICES = ['Cinnamicacid', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}',  '34Dihydroxybenzaldehyd']
+VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd',  '34Dihydroxybenzaldehyd']

 #Change to only have one likelihood, where with manual order association
 NMRLIKELYHOODS = [0.0, 0.2, 0.7, 0.1, 0.1, 0.2, 0.7, 0.0]