Truncation#
- autode.transition_states.truncation.add_capping_atom(atom_index, n_atom_index, graph, s_molecule)#
Add a capping atom. Example:
H / C_a---C_b - H -> C_a--H where C_a is numbered atom_index, \ C_b is numbered n_atom_index \ H
- Parameters:
n_atom_index (int)
graph (nx.Graph) – Current molecular graph of the stripped/truncated molecule
s_molecule (autode.species.Species) – Stripped molecule
- autode.transition_states.truncation.add_capping_atoms(molecule, s_molecule, truncated_graph, curr_nodes)#
Add capping atoms to the graph, truncating over C-C single bonds where appropriate
- Parameters:
s_molecule (autode.species.Species) – Stripped molecule
truncated_graph (nx.Graph)
curr_nodes (list(int))
- autode.transition_states.truncation.add_core_pi_bonds(molecule, s_molecule, truncated_graph)#
Add π bonds that are nearest neighbours to the current atoms in the truncated graph
- Parameters:
s_molecule (autode.species.Species) – Stripped molecule
truncated_graph (nx.Graph)
- autode.transition_states.truncation.add_remaining_atoms(truncated_graph, full_graph, s_molecule)#
Truncation can lead to a split across a C-C bond in a ring where one of the carbons is no longer has 4 nearest neighbours
- autode.transition_states.truncation.add_remaining_bonds(truncated_graph, full_graph)#
Truncation by adding atoms and their nearest neighbours may miss bonds between sections that aren’t connected initially, so add them
- autode.transition_states.truncation.get_truncated_species(species, bond_rearrangement)#
From a truncated species by removing non core atoms and adding capping atoms where appropriate
- Parameters:
bond_rearrangement (autode.bond_rearrangement.BondRearrangement)
- Returns:
(autode.complex.ReactantComplex)
- autode.transition_states.truncation.is_worth_truncating(reactant_complex, bond_rearrangement)#
Evaluate whether it is worth truncating a complex
- Parameters:
bond_rearrangement (autode.bond_rearrangement.BondRearrangement)