qrunch.chemistry.reaction.reaction

Definition of a molecular reaction.

Classes

Reaction class to store information of a list of molecule objects describing a molecular reaction.

class Reaction

Bases: object

Reaction class to store information of a list of molecule objects describing a molecular reaction.

__init__(images: Sequence[Molecule]) → None

Initialize the Reaction class.

Parameters:: images (Sequence[Molecule]) – a list of Molecule objects, each describing a snapshot of the atoms in the reaction process.
Return type:: None

compute_reaction_coordinate() → ndarray[Any, dtype[float64]]

Compute the reaction coordinate as the cumulative displacement along the reaction path.

property elements: list[Atom]: Get the list of elements from the first molecule in the reaction.