# Taken from: https://zacros.org/tutorials/4-tutorial-1-ziff-gulari-barshad-model-in-zacros?showall=1

import scm.pyzacros as pz


class ZiffGulariBarshad:

    def __init__(self, lattice_constant=1.0, repeat_cell=[50, 50]):

        # ---------------------------------------------
        # Species:
        # ---------------------------------------------
        # Gas-species:
        CO_gas = pz.Species("CO")
        O2_gas = pz.Species("O2")
        CO2_gas = pz.Species("CO2", gas_energy=-2.337)

        # Surface species:
        s0 = pz.Species("*", 1)  # Empty adsorption site
        CO_ads = pz.Species("CO*", 1)
        O_ads = pz.Species("O*", 1)

        # ---------------------------------------------
        # Lattice setup:
        # ---------------------------------------------
        self.lattice = pz.Lattice(
            lattice_type=pz.Lattice.RECTANGULAR, lattice_constant=lattice_constant, repeat_cell=repeat_cell
        )

        # ---------------------------------------------
        # Clusters:
        # ---------------------------------------------
        CO_point = pz.Cluster(species=[CO_ads], energy=-1.3, label="CO_point")
        O_point = pz.Cluster(species=[O_ads], energy=-2.3, label="O_point")

        self.cluster_expansion = pz.ClusterExpansion([CO_point, O_point])

        # ---------------------------------------------
        # Elementary Reactions
        # ---------------------------------------------
        # CO_adsorption:
        CO_adsorption = pz.ElementaryReaction(
            initial=[s0, CO_gas],
            final=[CO_ads],
            reversible=False,
            pre_expon=10.0,
            activation_energy=0.0,
            label="CO_adsorption",
        )

        # O2_adsorption:
        O2_adsorption = pz.ElementaryReaction(
            initial=[s0, s0, O2_gas],
            final=[O_ads, O_ads],
            neighboring=[(0, 1)],
            reversible=False,
            pre_expon=2.5,
            activation_energy=0.0,
            label="O2_adsorption",
        )

        # CO_oxidation:
        CO_oxidation = pz.ElementaryReaction(
            initial=[CO_ads, O_ads],
            final=[s0, s0, CO2_gas],
            neighboring=[(0, 1)],
            reversible=False,
            pre_expon=1.0e20,
            activation_energy=0.0,
            label="CO_oxidation",
        )

        self.mechanism = [CO_adsorption, O2_adsorption, CO_oxidation]