Source code for stk.molecular.reactions.factories.reaction_factory

Reaction Factory

.. toctree::
    :maxdepth: 2

    Generic Reaction Factory <\
    Dative Reaction Factory <\


[docs]class ReactionFactory: """ An abstract base class for reaction factories. Reaction factories are responsible for creating :class:`.Reaction` instances. Different subclasses of this class will provide different options for creating :class:`.Reaction` instances. If you want to change which reactions are used to create and delete atoms and bonds during :class:`.ConstructedMolecule` construction, you want to subclass this abstract base class and implement :meth:`.get_reaction`. Your implementation can then pick which reaction to use for a particular :class:`.EdgeGroup`. You will then pass an instance of your :class:`.ReactionFactory` subclass to the :class:`.TopologyGraph` initializer, so that it knows to use it. Examples -------- *Subclass Implementation* The source code of the subclasses, listed in :mod:`.reaction_factory`, can serve as good examples. """
[docs] def get_reaction(self, construction_state, edge_group): """ Get a reaction to use on the `edge_group`. Parameters ---------- construction_state : :class:`.ConstructionState` The state of the current construction. edge_group : :class:`.EdgeGroup` The edge group for which a reaction should be found. Returns ------- :class:`.Reaction` The reaction to use on the `edge_group`. """ raise NotImplementedError()