# Taken from: https://zacros.org/tutorials/12-about-kinetic-monte-carlo?showall=1

import scm.pyzacros as pz


class LangmuirHinshelwood:

    def __init__(self, lattice_constant=1.0, repeat_cell=[20, 20]):

        # ---------------------------------------------
        # Species:
        # ---------------------------------------------
        # Gas-species:
        O2_gas = pz.Species("O2")
        CO_gas = pz.Species("CO")
        CO2_gas = pz.Species("CO2", gas_energy=-3.1800)

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

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

        # ---------------------------------------------
        # Clusters & Cluster expansion
        # ---------------------------------------------
        empty_point = pz.Cluster(species=[pz.Species.UNSPECIFIED], energy=0.0, label="empty_point")
        self.cluster_expansion = pz.ClusterExpansion([empty_point])

        # ---------------------------------------------
        # Elementary Reactions & Mechanism
        # ---------------------------------------------

        CO_adsorption = pz.ElementaryReaction(
            initial=[s0, CO_gas],
            final=[CO_adsorbed],
            reversible=True,
            pre_expon=1.000e7,
            pe_ratio=2.000,
            activation_energy=0.000,
            label="CO_adsorption",
        )

        O2_adsorption = pz.ElementaryReaction(
            initial=[s0, s0, O2_gas],
            final=[O_adsorbed, O_adsorbed],
            neighboring=[(0, 1)],
            reversible=True,
            pre_expon=1.000e7,
            pe_ratio=5.000,
            activation_energy=0.000,
            label="O2_adsorption",
        )

        O_diffusion = pz.ElementaryReaction(
            initial=[O_adsorbed, s0],
            final=[s0, O_adsorbed],
            neighboring=[(0, 1)],
            reversible=True,
            pre_expon=1.000e6,
            pe_ratio=1.000,
            activation_energy=0.000,
            label="O_diffusion",
        )

        CO_diffusion = pz.ElementaryReaction(
            initial=[CO_adsorbed, s0],
            final=[s0, CO_adsorbed],
            neighboring=[(0, 1)],
            reversible=True,
            pre_expon=1.000e6,
            pe_ratio=1.000,
            activation_energy=0.000,
            label="CO_diffusion",
        )

        CO_oxidation = pz.ElementaryReaction(
            initial=[CO_adsorbed, O_adsorbed],
            final=[s0, s0, CO2_gas],
            neighboring=[(0, 1)],
            reversible=False,
            pre_expon=4.500e2,
            activation_energy=0.000,
            label="CO_oxidation",
        )

        self.mechanism = pz.Mechanism([CO_adsorption, O2_adsorption, O_diffusion, CO_diffusion, CO_oxidation])