NuclearFramework.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/Functions/CartesianDirection.hpp"
#include "Molecule/Nucleus.hpp"
 
#include <vector>
 
 
namespace GQCP {
 
 
class NuclearFramework {
private:
    std::vector<Nucleus> nuclei;  // coordinates in bohr
 
 
public:
    // CONSTRUCTORS
 
    NuclearFramework(const std::vector<Nucleus>& nuclei);
 
 
    // NAMED CONSTRUCTORS
 
    static NuclearFramework HChain(const size_t n, const double spacing, const CartesianDirection axis = CartesianDirection::z);
 
    static NuclearFramework H2Chain(const size_t n, const double a, const double b, const CartesianDirection axis = CartesianDirection::z);
 
 
    static NuclearFramework HRingFromDistance(const size_t n, const double distance);
 
    static NuclearFramework HRingFromRadius(const size_t n, const double radius);
 
    static NuclearFramework ReadXYZ(const std::string& xyz_filename);
 
 
    // OPERATORS
 
    friend std::ostream& operator<<(std::ostream& os, const NuclearFramework& nuclear_framework);
 
 
    // PUBLIC METHODS
 
    double calculateInternuclearDistanceBetween(const size_t index1, const size_t index2) const;
 
    std::string description() const {
        
        std::string framework_string;
 
        for (const auto& nucleus : this->nucleiAsVector()) {
            framework_string += nucleus.description();
        }
 
        return framework_string;
    }
 
    const std::vector<Nucleus>& nucleiAsVector() const { return this->nuclei; }
 
    size_t numberOfNuclei() const { return this->nucleiAsVector().size(); }
 
    size_t totalNucleicCharge() const;
};
 
 
}  // namespace GQCP