diff --git a/ILP/Vanilla/vanillasynthesis.py b/ILP/Vanilla/vanillasynthesis.py index d6928d7..e708d20 100644 --- a/ILP/Vanilla/vanillasynthesis.py +++ b/ILP/Vanilla/vanillasynthesis.py @@ -19,7 +19,6 @@ HYPERGRAPH = { 14: (['34Dihydroxybenzaldehyd'], []), } - FIXED_FLOWS = { #1: 1, #14: 1, @@ -31,8 +30,6 @@ def build_model(name, hyperedges, vertices, ele, el1, el2, 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} - - vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) for v in vertices: @@ -58,10 +55,8 @@ def build_model(name, hyperedges, vertices, ele, el1, el2, excluded_support=None model.setObjective(quicksum(1000 * ele[e_id] * b[e_id] - x[e_id] for e_id in hyperedges),GRB.MAXIMIZE) - 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} @@ -79,12 +74,6 @@ def print_solution(title, flow_solution, binary_solution, hyperedges): print(f"Number of used hyperedges: {len(binary_solution)}") def main(): - #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 - VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd', '34Dihydroxybenzaldehyd'] #Results for comparison with p-Coumaricacid bei shift von 2.5 @@ -112,8 +101,6 @@ def main(): for vertice, likelihood in zip(VERTICES, NMRE): VERTICEE[vertice] = likelihood - - #Kantenwahrscheinlichkeiten für NMR1: EDGE1 = {} #Kantenwahrscheinlichkeiten für NMR2: