interactions.py 文件源码

def generate_bond_subgraphs_from_break(bond_graph, atom1, atom2):
    """Splits the bond graph between two atoms to producing subgraphs.

    Notes
    -----
    This will not work if there are cycles in the bond graph.

    Parameters
    ----------
    bond_graph: networkx.Graph
        Graph of covalent bond network
    atom1: isambard.ampal.Atom
        First atom in the bond.
    atom2: isambard.ampal.Atom
        Second atom in the bond.

    Returns
    -------
    subgraphs: [networkx.Graph]
        A list of subgraphs generated when a bond is broken in the covalent
        bond network.
    """
    bond_graph.remove_edge(atom1, atom2)
    try:
        subgraphs=list(networkx.connected_component_subgraphs(
            bond_graph, copy=False))
    finally:
        # Add edge
        bond_graph.add_edge(atom1, atom2)
    return subgraphs