Dateien nach "ILP/butadien" hochladen
Adapted for Likelihood multiplication
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@@ -3,68 +3,68 @@ import gurobipy as gp
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from gurobipy import GRB, Model, quicksum
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HYPERGRAPH = {
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0: (['Butadien'], []),
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2: (['p_{0,0}'], []),
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3: (['p_{0,1}'], []),
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4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']),
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6: (['p_{0,2}'], []),
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7: (['Butadien', 'Butadien'], ['p_{0,2}']),
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10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']),
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12: (['p_{0,3}'], []),
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13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']),
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17: (['p_{0,4}'], []),
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18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']),
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19: (['p_{0,5}'], []),
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20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']),
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23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']),
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26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']),
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27: (['p_{0,6}'], []),
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28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']),
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29: (['p_{0,7}'], []),
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30: (['Butadien', 'p_{0,0}'], ['p_{0,7}']),
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31: (['p_{0,8}'], []),
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32: (['Butadien', 'p_{0,1}'], ['p_{0,8}']),
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33: (['Butadien', 'p_{0,1}'], ['p_{0,5}']),
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34: (['p_{0,9}'], []),
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35: (['Butadien', 'p_{0,1}'], ['p_{0,9}']),
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36: (['p_{0,10}'], []),
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37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']),
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38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']),
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41: (['p_{0,11}'], []),
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42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']),
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43: (['p_{0,12}'], []),
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44: (['p_{0,5}'], ['p_{0,12}']),
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63: (['p_{0,13}'], []),
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64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']),
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65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']),
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66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']),
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67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']),
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77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']),
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79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']),
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80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']),
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83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']),
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96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']),
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97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']),
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99: (['p_{0,14}'], []),
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100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']),
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101: (['p_{0,15}'], []),
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102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']),
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121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']),
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122: (['p_{0,16}'], []),
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123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']),
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124: (['p_{0,17}'], []),
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125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']),
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127: (['p_{0,12}'], ['p_{0,5}']),
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130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']),
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132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']),
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135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']),
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153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']),
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155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']),
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157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']),
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158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']),
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210: (['p_{0,18}'], []),
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211: (['Butadien', 'p_{0,11}'], ['p_{0,18}']),
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213: ([], ['Butadien']),
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0: (['Butadien'], []),
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2: (['p_{0,0}'], []),
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3: (['p_{0,1}'], []),
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4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']),
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6: (['p_{0,2}'], []),
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7: (['Butadien', 'Butadien'], ['p_{0,2}']),
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10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']),
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12: (['p_{0,3}'], []),
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13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']),
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17: (['p_{0,4}'], []),
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18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']),
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19: (['p_{0,5}'], []),
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20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']),
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23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']),
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26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']),
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27: (['p_{0,6}'], []),
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28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']),
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29: (['p_{0,7}'], []),
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30: (['Butadien', 'p_{0,0}'], ['p_{0,7}']),
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31: (['p_{0,8}'], []),
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32: (['Butadien', 'p_{0,1}'], ['p_{0,8}']),
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33: (['Butadien', 'p_{0,1}'], ['p_{0,5}']),
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34: (['p_{0,9}'], []),
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35: (['Butadien', 'p_{0,1}'], ['p_{0,9}']),
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36: (['p_{0,10}'], []),
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37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']),
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38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']),
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41: (['p_{0,11}'], []),
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42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']),
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43: (['p_{0,12}'], []),
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44: (['p_{0,5}'], ['p_{0,12}']),
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63: (['p_{0,13}'], []),
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64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']),
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65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']),
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66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']),
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67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']),
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77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']),
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79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']),
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80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']),
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83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']),
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96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']),
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97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']),
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99: (['p_{0,14}'], []),
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100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']),
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101: (['p_{0,15}'], []),
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102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']),
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121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']),
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122: (['p_{0,16}'], []),
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123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']),
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124: (['p_{0,17}'], []),
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125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']),
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127: (['p_{0,12}'], ['p_{0,5}']),
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130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']),
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132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']),
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135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']),
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153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']),
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155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']),
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157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']),
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158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']),
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210: (['p_{0,18}'], []),
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211: (['Butadien', 'p_{0,11}'], ['p_{0,18}']),
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213: ([], ['Butadien']),
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}
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HYPERGRAPH2 = {
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@@ -90,10 +90,16 @@ HYPERGRAPH3 = {
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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}']
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#Vergleich mit dem NMR von Ethylen und Hexatrien
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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]
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#Normalisiert
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NMR1 = [0.11, 0.18, 0.31, 0.0, 0.04, 0.21, 0.02, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.06, 0.0, 0.03]
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#Vergleich mit dem NMR von Ethylen und Octrien
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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]
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#Normalisiert
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NMR2 = [0.11, 0.15, 0.21, 0.0, 0.04, 0.31, 0.02, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.07, 0.0, 0.04]
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#Vergleich mit dem NMR von Ethylen und Benzol
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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]
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#Normalisiert
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NMR3 = [0.0, 0.17, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.01, 0.0, 0.16, 0.51, 0.09, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03]
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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']
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NMRMAX = [max(n1,n2,n3) for n1,n2,n3 in zip(NMR1,NMR2,NMR3)]
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@@ -134,13 +140,19 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
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#Assigns the edges a likelihood based on the products
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for e, (tails, heads) in hyperedges.items():
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'''
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en1[e] = math.prod(n1[head] for head in heads)
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en2[e] = math.prod(n2[head] for head in heads)
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en3[e] = math.prod(n3[head] for head in heads)
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enmax[e] = max([en1[e], en2[e], en3[e]])
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'''
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if heads != [] and tails != []: #Multiplication better?
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#Produkt klappt nur, wenn normalisierte Likelihoods
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en1[e] = math.prod(n1[head] for head in heads)
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en2[e] = math.prod(n2[head] for head in heads)
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en3[e] = math.prod(n3[head] for head in heads)
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enmax[e] = max([en1[e], en2[e], en3[e]])
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else:
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enmax[e] = 0.0
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en1[e] = 0.0
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en2[e] = 0.0
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en3[e] = 0.0
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'''
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if heads != [] and tails != []:
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enmax[e] = quicksum(nmax[head] for head in heads)/len(heads)
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en1[e] = quicksum(n1[head] for head in heads)/len(heads)
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en2[e] = quicksum(n2[head] for head in heads)/len(heads)
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@@ -149,10 +161,15 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
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enmax[e] = 0.0
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en1[e] = 0.0
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en2[e] = 0.0
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en3[e] = 0.0
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en3[e] = 0.0
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'''
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#print(enmax[123])
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#print(enmax[42])
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print(enmax[2])
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print(enmax[3])
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print(enmax[17])
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print(enmax[41])
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vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
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@@ -268,14 +268,15 @@ def main():
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spectra = [CBUTADIEN, CP0, CP1, CP2, CP3, CP4, CP5, CP6, CP7, CP8, CP9, CP10, CP11, CP12, CP13, CP14, CP15, CP16, CP17, CP18]
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spectranames = ['C=CC=C or Butadien', 'C=C or Ethyen or CP0', 'C=CC=CC=C or Hexatrien or CP1', 'C1CCC(C=C)CC=1 or CP2', 'C(CCC(C=C)CC=C)=C or CP3', 'C=CC=CC=CC=C or Octatetraen or CP4', 'C1CCC(C=CC=C)CC=1 or CP5', 'C=CC1C=CCCC1 or CP6', 'C1CCCCC=1 or Cyclohexen or CP7', 'C=CC1CC=CCC1C=C or CP8', 'C1CCC(C=C)C(C=C)C=1 or CP9', 'C(C1CC(C=C)C=CC1)=C or CP10', 'C1C=CC=CC=1 or CP11', 'C(CCC1C=CC=CC1)=C or CP12', 'C1C(C=CC=C)CCCC=1 or CP13', 'C=CC(C=C)CCCC=C or CP14', 'C=CCCCCC=C or CP15', 'C=CC1C=CC(C=C)CC1 or CP16', 'C1CC2CCCCC2CC=1 or CP17', 'C1CC2C=CC=CC2CC=1 or CP18']
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for spectrumref in spectrumrefs:
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likelihood = []
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likelihoods = []
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for spectrumtrue in spectra:
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similaritylist = []
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binwidthlist = np.arange(0.1, 1.1, 0.1)
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for i in binwidthlist:
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similaritylist.append(similarity_nmr(spectrumtrue, spectrumref, i))
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similaritymean = round(sum(similaritylist) / len(similaritylist), 2)
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likelihood.append(similaritymean)
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print(likelihood)
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similaritymean = sum(similaritylist) / len(similaritylist)
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likelihoods.append(similaritymean)
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normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
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print(normalizedlikelihood)
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if __name__ == "__main__":
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main()
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