diff --git a/ILP/caffeinesynthesis.py b/ILP/caffeinesynthesis.py index c54eeea..87bfad5 100644 --- a/ILP/caffeinesynthesis.py +++ b/ILP/caffeinesynthesis.py @@ -1,3 +1,101 @@ import gurobipy as gp -from gurobipy import GRB +from gurobipy import GRB, Model, quicksum +HYPEREDGES = { + 1: ([], ["Xanthine"]) + 2: (["Xanthine"], ["p_{0,0}"]) + 3: (["Xanthine"], ["p_{0,1}"]) + 4: (["Xanthine"], ["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}"], ["Caffeine"]) + 12: (["p_{0,4}"], ["Caffeine"]) + 13: (["p_{0,5}"], ["Caffeine"]) + 14: (["Caffeine"], []) +} +#Similyrity of Nodes NMR to Measured NMR +VERTICES = { + 1: ([0, 0], ["Xanthine"]) + 2: ([0, 0], ["p_{0,0}"]) + 3: ([0, 0], ["p_{0,1}"]) + 4: ([1, 0], ["p_{0,2}"]) + 5: ([0, 0], ["p_{0,3}"]) + 6: ([0, 0], ["p_{0,4}"]) + 7: ([0, 1], ["p_{0,5}"]) + 8: ([0, 0], ["Caffeine"]) +} +FIXED_FLOWS = { + 1: 1, + 14: 1, +} + +def build_model(name, hyperedges, vertices, excluded_support=None): + model = Model(name) + + 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} + + vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) + + for v in vertices: + inflow = quicksum(x[e_id] for e_id, (_, heads) in hyperedges.items() if v in heads) + outflow = quicksum(x[e_id] for e_id, (tails, _) in hyperedges.items() if v in tails) + model.addConstr(inflow == outflow, name=f"flow_conservation_{v}") + + for e_id, value in FIXED_FLOWS.items(): + model.addConstr(x[e_id] == value, name=f"fixed_flow_{e_id}") + + 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}") + + if excluded_support: + model.addConstr(quicksum(b[e_id] for e_id in excluded_support) <= len(excluded_support) - 1, name="different_hyperedges",) + + model.setObjective(quicksum(quicksum(x[v_id]) for v_id in vertices), GRB.MAXIMIZE) #Maximize Similarity of Nodes + return model, x, b + +def positive_entries(variable_dict, threshold=0.5): + return {e_id: var.X for e_id, var in variable_dict.items() if var.X > threshold} + +def print_solution(title, flow_solution, binary_solution, hyperedges): + print(f"\n{title}:") + for e_id in sorted(flow_solution): + flow = flow_solution[e_id] + tails, heads = hyperedges[e_id] + print(f"Hyperedge {e_id}: Flow = {flow}, Tails = {tails}, Heads = {heads}") + print("\nBinary Variables:") + for e_id in sorted(binary_solution): + print(f"Binary Variable b_{e_id} = {binary_solution[e_id]}") + + print(f"\nTotal flow: {sum(flow_solution.values())}") + print(f"Number of used hyperedges: {len(binary_solution)}") + +def main(): + model, x, b = build_model("HypergraphFlow", HYPEREDGES, NODES) + model.optimize() + if model.status != GRB.Status.OPTIMAL: + print("No optimal solution found for the first model.") + return + optimal_solution = positive_entries(x) + optimal_binary_solution = positive_entries(b) + print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPEREDGES) + + excluded_support = list(optimal_binary_solution.keys()) + second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, excluded_support=excluded_support,) + + second_model.optimize() + if second_model.status == GRB.Status.OPTIMAL: + second_solution = positive_entries(x2) + second_binary_solution = positive_entries(b2) + print_solution("Second Best Solution", second_solution, second_binary_solution, HYPEREDGES, VERTICES) + else: + print("No optimal solution found for the second best model.") + +if __name__ == "__main__": + main() \ No newline at end of file