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Commit 0c08e90

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Nora KhalilNora Khalil
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more clean up
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rmgpy/data/kinetics/family.py

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@@ -2953,16 +2953,10 @@ def get_extension_edge(self, parent, template_rxn_map, obj, T, iter_max=np.inf,
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out_exts[-1].append(exts[i]) # this extension splits reactions (optimization dim)
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if typ == 'atomExt':
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reg_dict[(typ, indc)][0].extend(grp2.atoms[indc[0]].atomtype)
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#still pass in the regularization data to the grp2. However, this doesn't take care of the grpc
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#reg_dict[(typ, indc)][1].extend(grp2.atoms[indc[0]].atomtype)
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#now take care of the compliment:
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elif typ == 'elExt':
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reg_dict[(typ, indc)][0].extend(grp2.atoms[indc[0]].radical_electrons)
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#reg_dict[(typ, indc)][1].extend(grp2.atoms[indc[0]].radical_electrons)
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elif typ == 'bondExt':
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reg_dict[(typ, indc)][0].extend(grp2.get_bond(grp2.atoms[indc[0]], grp2.atoms[indc[1]]).order)
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#reg_dict[(typ, indc)][1].extend(grp2.get_bond(grp2.atoms[indc[0]], grp2.atoms[indc[1]]).order)
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elif boo: # this extension matches all reactions (regularization dim)

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