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 #Can how to add Values along a Path? #Can you count position on path? #Can you save spectra values to add hypergraphposition to spectrainformation? #Compositespectra vs oredered set of spectra VERTICES1 = { 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']), } #25014CX3 #03 VERTICES2 = { 1: ([0], ['Xanthine']), 2: ([0], ['p_{0,0}']), 3: ([0], ['p_{0,1}']), 4: ([1], ['p_{0,2}']), 5: ([0], ['p_{0,3}']), 6: ([0], ['p_{0,4}']), 7: ([1], ['p_{0,5}']), 8: ([0], ['Caffeine']), } VERTICES = ['Xanthine', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'Caffeine'] NMRLIKELYHOODS = [0.0, 0.2, 0.7, 0.1, 0.1, 0.2, 0.7, 0.0] NMRLIKELYHOODS1 = [0.54, 0.52, 0.43, 0.62, 0.52, 0.56, 0.48, 0.5] NMRLIKELYHOODS2 = [0.52, 0.52, 0.52, 0.61, 0.52, 0.56, 0.61, 0.59] NMRLIKELYHOODS3 = [0.5, 0.53, 0.59, 0.59, 0.53, 0.56, 0.68, 0.62] FIXED_FLOWS = { 1: 1, 14: 1, } def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3, 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} n1 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr1") n2 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr2") n3 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr3") c1 = model.addVars(vertices, vtype = GRB.BINARY, name = "n1_choice") c2 = model.addVars(vertices, vtype = GRB.BINARY, name = "n2_choice") c3 = model.addVars(vertices, vtype = GRB.BINARY, name = "n3_choice") for v, nmr in zip(vertices, nmrlikelihoods1): n1[v] = nmr #print(f'Vertice: {v}, Similarity: {n1[v]}') for v, nmr in zip(vertices, nmrlikelihoods2): n2[v] = nmr for v, nmr in zip(vertices, nmrlikelihoods3): n3[v] = nmr 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}") 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 with a list of binarys where only one value is one and the rest zero and not both the same position ''' model.setObjectiveN( quicksum(n1[v_id] * c1[v_id] for v_id in vertices if v_id != []) + quicksum(n3[v_id] * c3[v_id] for v_id in vertices if v_id != []), index = 0, priority = 2, name = "maximize_nmr_similarity", ) ''' #Multiply node value with infow or outflow ''' model.setObjectiveN( quicksum(n1[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []) +quicksum(n3[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []), index = 0, priority = 2, name = "maximize_nmr_similarity", ) ''' #Hybrid of both above model.setObjective( quicksum(n1[t_id[0]] * c1[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []) +quicksum(n3[t_id[0]] * c3[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []), sense = GRB.MAXIMIZE, ) model.addConstr(gp.quicksum(c1[v_id] for v_id in vertices) == 1) model.addConstr(gp.quicksum(c3[v_id] for v_id in vertices) == 1) for v_id in vertices: model.addConstr(c1[v_id] + c3[v_id] <= 1) model.addConstr(gp.quicksum(x[e_id] for e_id, (_, t_id) in hyperedges.items()) == 5) '''' model.setObjectiveN( quicksum(-1 *b[e_id] for e_id in hyperedges), index=1, priority=1, name="minimize_used_hyperedges", ) ''' 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, VERTICES, NMRLIKELYHOODS1, NMRLIKELYHOODS2, NMRLIKELYHOODS3) 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()