diff --git a/ILP/caffeinesynthesis.py b/ILP/caffeinesynthesis.py index c925a89..d6ba07a 100644 --- a/ILP/caffeinesynthesis.py +++ b/ILP/caffeinesynthesis.py @@ -15,10 +15,14 @@ HYPEREDGES = { 11: (['p_{0,3}'], ['Caffeine']), 12: (['p_{0,4}'], ['Caffeine']), 13: (['p_{0,5}'], ['Caffeine']), - 14: (['Caffeine'], []) + 14: (['Caffeine'], []), } #Similyrity of Nodes NMR to Measured NMR -VERTICES = { +#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}']), @@ -28,16 +32,37 @@ VERTICES = { 7: ([0, 1], ['p_{0,5}']), 8: ([0, 0], ['Caffeine']), } + +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, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0] + FIXED_FLOWS = { 1: 1, 14: 1, } -def build_model(name, hyperedges, vertices, excluded_support=None): +def build_model(name, hyperedges, vertices, nmrlikelihoods, 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} + n = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb=0.0, ub=1.0, name="nmr") + + for v, nmr in zip(vertices, nmrlikelihoods): + n[v] = nmr + print(f'Vertice: {v}, Similarity: {n[v]}') vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) @@ -53,10 +78,15 @@ def build_model(name, hyperedges, vertices, excluded_support=None): 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 = {} + + #for v_id in vertices: + #model.addConstr() + 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 + model.setObjective(quicksum(n[v_id] for v_id in vertices), GRB.MINIMIZE) #Maximize Similarity of Nodes return model, x, b def positive_entries(variable_dict, threshold=0.5): @@ -76,7 +106,7 @@ def print_solution(title, flow_solution, binary_solution, hyperedges): print(f"Number of used hyperedges: {len(binary_solution)}") def main(): - model, x, b = build_model("HypergraphFlow", HYPEREDGES, VERTICES) + model, x, b = build_model("HypergraphFlow", HYPEREDGES, VERTICES, NMRLIKELYHOODS) model.optimize() if model.status != GRB.Status.OPTIMAL: print("No optimal solution found for the first model.") @@ -85,7 +115,7 @@ def main(): optimal_binary_solution = positive_entries(b) print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPEREDGES) - excluded_support = list(optimal_binary_solution.keys()) + """ excluded_support = list(optimal_binary_solution.keys()) second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, excluded_support=excluded_support,) second_model.optimize() @@ -95,6 +125,6 @@ def main(): 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