Bonds

class autode.bonds.BreakingBond(atom_indexes, species, final_species=None)

__init__(atom_indexes, species, final_species=None)

Form a breaking bond with current and final distances

Parameters:

• species (autode.species.Species) –

• final_species (autode.species.Species | None) –

class autode.bonds.FormingBond(atom_indexes, species, final_species=None)

__init__(atom_indexes, species, final_species=None)

Forming bond with current and final distances

Parameters:

species (autode.species.Species) –

class autode.bonds.ScannedBond(atom_indexes)

__init__(atom_indexes)

Bond with a current and final distance which will be scanned over

Parameters:

e.g. ('bond') –

property dr

Change in distance for this bond (∆r / Å)