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Dateien nach "ILP/butadien" hochladen

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kilian
2026-09-22 14:08:13 +02:00
parent 104102d336
commit fec9a4b3a5
1 changed files with 20 additions and 27 deletions
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ILP/butadien/butadiensynthesis.py
+20 -27
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@@ -89,9 +89,9 @@ HYPERGRAPH3 = {
FIXED_FLOWS = {
#213: 3,
213: 3,
#2: 3,
#4: 1,
4: 1,
#23: 1,
#41: 1,
#42: 1,
@@ -102,7 +102,9 @@ def build_model(name, hyperedges, elmax, el1, el2, el3, excluded_support=None):
x = {e_id: model.addVar(vtype=GRB.INTEGER, lb = 0, name = f"x_{e_id}") for e_id in hyperedges}
b = {e_id: model.addVar(vtype=GRB.BINARY, name = f"b_{e_id}") for e_id in hyperedges}
n1 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n1_{e_id}") for e_id in hyperedges}
n2 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n2_{e_id}") for e_id in hyperedges}
n3 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n3_{e_id}") for e_id in hyperedges}
vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
@@ -129,47 +131,38 @@ def build_model(name, hyperedges, elmax, el1, el2, el3, excluded_support=None):
for e_id in hyperedges:
model.addGenConstrIndicator(b[e_id], 0, x[e_id] == 0, name = f"unused_implies_zero_{e_id}")
model.addConstr(x[e_id] >= b[e_id], name = f"used_implies_positive_flow_{e_id}")
#Only if an edge has flow, can it contribute to the likelihood
model.addConstr(b[e_id] >= n1[e_id], name = f"only_used_contribute_to_nmr1_{e_id}")
model.addConstr(b[e_id] >= n2[e_id], name = f"only_used_contribute_to_nmr2_{e_id}")
model.addConstr(b[e_id] >= n3[e_id], name = f"only_used_contribute_to_nmr3_{e_id}")
#One reaction can only contribute once
model.addConstr(n1[e_id] + n2[e_id] + n3[e_id] <= 1)
#Only one edge per nmr can contribute
model.addConstr(quicksum(n1[e_id] for e_id in hyperedges) == 1)
model.addConstr(quicksum(n2[e_id] for e_id in hyperedges) == 1)
model.addConstr(quicksum(n3[e_id] for e_id in hyperedges) == 1)
reaction_path = {}
if excluded_support:
model.addConstr(quicksum(b[e_id] for e_id in excluded_support) <= len(excluded_support) - 1, name = "different_hyperedges",)
#Multiplizier den node Wert mit infow + outflow
model.ModelSense = GRB.MAXIMIZE
#Multiply edgelikelihood with the edge use boolean
#Adapt to have
'''
model.setObjectiveN(
quicksum(elmax[e_id] * b[e_id] for e_id in hyperedges),
index = 0,
priority = 2,
name = "maximize_nmr_similarity",
)
#Minimize the overall flow
model.setObjectiveN(
quicksum(-1 * x[e_id] for e_id in hyperedges),
index=1,
priority= 1,
name="minimize_used_hyperedges",
)
'''
model.setObjective(quicksum(1000 * (el1[e_id] * n1[e_id] + el2[e_id] * n2[e_id] + el3[e_id] * n3[e_id]) - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE)
#model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 - elmax[e_id]) * x[e_id] for e_id in hyperedges),GRB.MAXIMIZE)
model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE)
#model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE)
#model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] + np.log(elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE)
#Excluding creation and destruction only three reactions for three nmr
#model.addConstr(quicksum(b[e_id] for e_id, (tails, heads) in hyperedges.items() if tails != [] and heads != []) == 3)
#Restrict number of used edges to prevent using all available
#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:
startmolecule = ["Butadien"]
#Including it or not changes first and second solution (sometimes flipped)
model.addConstr(quicksum(b[e_id] for e_id, (tails, _) in hyperedges.items() if list(set(tails)) == startmolecule) == 1)
#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)