# molecular_orbitals/core/reaction_mechanism.py

class ReactionMechanism:
    def __init__(self, reactants: list, products: list):
        """
        Initializes the ReactionMechanism with reactants and products.

        :param reactants: A list of Molecule objects representing the reactants.
        :param products: A list of Molecule objects representing the products.
        """
        self.reactants = reactants
        self.products = products

    def analyze_reaction(self):
        """
        Analyzes the chemical reaction and returns key parameters.

        :return: A dictionary containing the number of reactants, products,
                 activation energy, and transition state.
        """
        num_reactants = len(self.reactants)
        num_products = len(self.products)
        
        # In the future, add calculation of activation energy and transition states
        activation_energy = self._calculate_activation_energy()
        transition_state = self._determine_transition_state()

        return {
            "num_reactants": num_reactants,
            "num_products": num_products,
            "activation_energy": activation_energy,
            "transition_state": transition_state
        }

    def _calculate_activation_energy(self):
        """
        Method to calculate activation energy.
        Currently returns a dummy value for demonstration.

        :return: A float representing the activation energy.
        """
        # A complex calculation of activation energy will go here
        return 42.0  # dummy value

    def _determine_transition_state(self):
        """
        Method to determine the transition state.
        Currently returns a dummy transition state for demonstration.

        :return: A string representing the transition state.
        """
        # In reality, this would be calculated using quantum chemical methods
        return "TS1"  # dummy transition state name

    def __repr__(self):
        return f"ReactionMechanism(reactants={self.reactants}, products={self.products})"
