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Dateien nach "ILP/butadien" hochladen

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kilian
2026-08-28 12:10:40 +02:00
parent bded95d692
commit 7db935744c
2 changed files with 293 additions and 3 deletions
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ILP/butadien/butadiensynthesis.py
+10 -3
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@@ -2,6 +2,7 @@ import gurobipy as gp
from gurobipy import GRB, Model, quicksum
HYPEREDGES = {
1: ([], ['Butadien']),
4: (['Butadien', 'Butadien'], []),
5: (['Butadien', 'Butadien'], ['Butadien', 'Butadien']),
7: (['Butadien', 'Butadien'], []),
@@ -180,7 +181,12 @@ HYPEREDGES = {
}
VERTICES = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}']
#Vergleich mit dem NMR von Ethylen und Hexatrien
NMR1 = [0.32, 0.5, 0.87, 0.0, 0.11, 0.58, 0.06, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.09, 0.0, 0.0, 0.17, 0.0, 0.09]
#Vergleich mit dem NMR von Ethylen und Octrien
NMR2 = [0.33, 0.43, 0.6, 0.0, 0.13, 0.9, 0.07, 0.01, 0.0, 0.0, 0.01, 0.0, 0.0, 0.01, 0.1, 0.0, 0.0, 0.22, 0.0, 0.13]
#Vergleich mit dem NMR von Ethylen und Benzol
NMR3 = [0.0, 0.32, 0.0, 0.0, 0.0, 0.0, 0.05, 0.0, 0.0, 0.02, 0.0, 0.29, 0.95, 0.17, 0.0, 0.0, 0.0, 0.0, 0.0, 0.05]
VERTICESSMILES = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1']
FIXED_FLOWS = {
@@ -192,8 +198,9 @@ def build_model(name, hyperedges, vertices, nmrlikelihoods, excluded_support=Non
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")
n1 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "nmr1")
n2 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "nmr2")
n3 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "nmr3")
for v, nmr in zip(vertices, nmrlikelihoods):
n[v] = nmr