Dateien nach "ILP/butadien" hochladen

ILP/butadien/butadiensynthesis.py

@@ -126,7 +126,7 @@ EDGE3 = {}
 EDGEMAX = {}
 
 modes = ["Product", "Average"]
-mode = modes[0]
+mode = modes[0] 
 
 #print(round(np.prod([1, 0.9])))
 #Ordnet die Kantenwahrscheinlichkeit basierend auf dem Mittel oder Produkt der Wahrscheinlichkeiten der Produkte
@@ -142,15 +142,15 @@ for edge, (tails, heads) in HYPERGRAPH.items():
         EDGE2[edge] = round(np.prod([VERTICE2[head] for head in heads]),2)
         EDGE3[edge] = round(np.prod([VERTICE3[head] for head in heads]),2)
     elif mode == "Average":
-        print(tails)
         EDGE1[edge] = round(sum(VERTICE1[head] for head in heads)/len(heads),2)
         EDGE2[edge] = round(sum(VERTICE2[head] for head in heads)/len(heads),2)
         EDGE3[edge] = round(sum(VERTICE3[head] for head in heads)/len(heads),2)
 
     EDGEMAX[edge] = max([EDGE1[edge], EDGE2[edge], EDGE3[edge]])
     print(EDGEMAX[edge], HYPERGRAPH[edge])
-#print(EDGEMAX[4])
-#print(EDGEMAX[42])
+print(EDGEMAX[4])
+print(EDGEMAX[23])
+print(EDGEMAX[42])
 
 
 FIXED_FLOWS = {
@@ -182,6 +182,7 @@ def build_model(name, hyperedges, edgelikelihoodsmax, edgelikelihoods1, edgelike
 
     vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
 
+    print(vertices)
     #Every item created has to be consumed:
     '''
     for v in vertices:
@@ -219,7 +220,7 @@ def build_model(name, hyperedges, edgelikelihoodsmax, edgelikelihoods1, edgelike
     model.setObjectiveN(
         quicksum(enmax[e_id] * b[e_id] for e_id in hyperedges),
         index = 0,
-        priority = 2,
+        priority = 2000,
         name = "maximize_nmr_similarity",
     )  
     #Minimize the overall flow
@@ -236,8 +237,14 @@ def build_model(name, hyperedges, edgelikelihoodsmax, edgelikelihoods1, edgelike
     #model.addConstr(quicksum(x[e_id] for e_id in hyperedges) <= 16)
 
     #2 Butadien create first different molecule and it has to be created first:
-    model.addConstr(b[4] + b[7] == 1)
-    model.addConstr(b[213] == 1)
+    startmolecule = ["Butadien"]
+    
+    model.addConstr(quicksum(b[e_id] for e_id, (tails, _) in hyperedges.items() if list(set(tails)) == startmolecule) == 1)
+    #model.addConstr(b[4] + b[7] == 1)
+
+    model.addConstr(quicksum(b[e_id] for e_id, (tails, heads) in hyperedges.items() if tails == [] and heads == startmolecule)== 1)
+    #model.addConstr(b[213] == 1)
+    
     #model.addConstr(b[41] == 1)