import gurobipy as gp 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()