Dateien nach "ILP/butadien" hochladen

ILP/butadien/butadiensynthesis.py

@@ -134,6 +134,7 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
 
     #Assigns the edges a likelihood based on the products
     for e, (tails, heads) in hyperedges.items():
+        '''
         en1[e] = math.prod(n1[head] for head in heads)
         en2[e] = math.prod(n2[head] for head in heads)
         en3[e] = math.prod(n3[head] for head in heads)
@@ -149,15 +150,15 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
             en1[e] = 0.0
             en2[e] = 0.0
             en3[e] = 0.0 
-        '''
+        
     #print(enmax[123])
     #print(enmax[42])
 
     vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
 
     for v in vertices:
-        inflow = quicksum(x[e_id] * heads.count(v) for e_id, (_, heads) in hyperedges.items() if v in heads)
-        outflow = quicksum(x[e_id] * tails.count(v) for e_id, (tails, _) in hyperedges.items() if v in tails)
+        inflow = quicksum(x[e_id] * heads.count(v) for e_id, (_, heads) in hyperedges.items())
+        outflow = quicksum(x[e_id] * tails.count(v) for e_id, (tails, _) in hyperedges.items())
         model.addConstr(inflow == outflow, name = f"flow_conservation_{v}")
 
     for e_id, value in FIXED_FLOWS.items():
@@ -199,17 +200,17 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
     #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)
-    #model.addConstr(b[41] == 1)
+    model.addConstr(b[41] == 1)
 
     #Every item created has to be consumed:
+    '''
     for mol in vertices:
         for edge, (heads, tails) in hyperedges.items():
             count[mol] += x[edge] * (heads.count(mol) - tails.count(mol))
-        #model.addConstr(count[mol] == 0)
-
+        model.addConstr(count[mol] == 0)
+    '''
 
     #No cyclic reaction pairs:
-
     for e_id1, (heads1, tails1) in hyperedges.items():
         for e_id2, (heads2, tails2) in hyperedges.items():
             if (heads1, tails1) == (tails2, heads2):