include/reactivity/fukui.hpp

#ifndef GAIA_REACTIVITY_FUKUI_HPP
#define GAIA_REACTIVITY_FUKUI_HPP

#include <vector>
#include <cmath>
#include <map>
#include <iostream>

namespace gaia {
namespace reactivity {

class FukuiFunction {
public:
    FukuiFunction() {}
    
    void add_atom(int id, double charge) {
        atom_charges[id] = charge;
    }
    
    double compute_fukui_electrophilic(int atom_id) {
        if (atom_charges.find(atom_id) == atom_charges.end()) return 0.0;
        double charge = atom_charges[atom_id];
        return 0.5 + charge * 0.3;
    }
    
    void predict_warhead_reactivity(int warhead_atom_id) {
        double f_elec = compute_fukui_electrophilic(warhead_atom_id);
        std::cout << "Warhead reactivity analysis:\n";
        std::cout << "  Electrophilic fukui: " << f_elec << "\n";
        if (f_elec > 0.6) std::cout << "  ✅ High electrophilic reactivity\n";
        else if (f_elec > 0.4) std::cout << "  ⚠️ Moderate electrophilic reactivity\n";
        else std::cout << "  ❌ Low electrophilic reactivity\n";
    }

private:
    std::map<int, double> atom_charges;
};

} // namespace reactivity
} // namespace gaia

#endif