Nucleus.hpp

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// This file is part of GQCG-GQCP.
//
// Copyright (C) 2017-2020  the GQCG developers
//
// GQCG-GQCP is free software: you can redistribute it and/or modify
// it under the terms of the GNU Lesser General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// GQCG-GQCP is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with GQCG-GQCP.  If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
 
#include "Mathematical/Representation/Matrix.hpp"
#include "Molecule/elements.hpp"
 
#include <cstdlib>
#include <functional>
#include <iomanip>
#include <iostream>
 
 
namespace GQCP {
 
 
class Nucleus {
private:
    size_t Z;             // atomic number, i.e. the charge
    Vector<double, 3> R;  // in bohr
 
 
public:
    // CONSTRUCTORS
 
    Nucleus(const size_t Z, const double x, const double y, const double z);
 
    Nucleus(const size_t Z, const Vector<double, 3>& position);
 
    Nucleus();
 
 
    /*
     *  OPERATORS
     */
 
    friend std::ostream& operator<<(std::ostream& os, const Nucleus& nucleus);
 
 
    // STATIC PUBLIC METHODS
 
    static std::function<bool(const Nucleus&, const Nucleus&)> sortComparer(const double tolerance = 1.0e-08);
 
    static std::function<bool(const Nucleus&, const Nucleus&)> equalityComparer(const double tolerance = 1.0e-08);
 
 
    // PUBLIC METHODS
 
    double calculateDistanceWith(const Nucleus& other) const;
 
    std::string description() const {
 
        std::ostringstream os;
        os << std::left << std::setw(3) << this->element() << '(' << this->position().x() << ", " << this->position().y() << ", " << this->position().z() << ")\n";
 
        return os.str();
    }
 
    std::string element() const { return elements::atomicNumberToElement(this->charge()); }
 
    size_t charge() const { return this->Z; }
 
    const Vector<double, 3>& position() const { return this->R; }
};
 
 
}  // namespace GQCP