ccl.hpp

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include "potential_base.hpp"

namespace forcefields {
class Ccl : public PotentialBase {
public:
  Ccl() {}
  void computeHH_O_(const int nAtoms, const double R[], double F[], double &U,
                    const double b[]);
  void computeHH_O_(const int nAtoms, const double R[], double F[], double &U,
                    const double b[], const bool fixed[]);
  char const *getName() const;
 
protected:
  Ccl(double cutoff, double switchingWidth);
  void intramolecular(double const rh1[], double const rh2[], double const ro[],
                      double fh1[], double fh2[], double fo[], double &energy);
  struct Rho {
    double _1; 
    double _2; 
    double _3; 
    double n[3];
  };

  struct Dtheta {
    double _1; 
    double _2; 
    double _3; 
    double n1[3];
    double n2[3];
  };
  void initialiseRho(Vector3 const &v, Rho &r);
  void initialiseDtheta(Vector3 const &v1, Vector3 const &v2, Dtheta &dth,
                        double const thetaEquilibrium);
  void intramolecular(Rho const &ro1, Rho const &ro2, Dtheta const &dth,
                      double &energy, double fh1[], double fh2[], double fo[]);
  static double const re_;
  static double const thetae_;
 
private:
  template <int H, int O>
  void computeTemplate(const int nMolecules, const double (*const rh1)[H * 3],
                       const double (*const rh2)[H * 3],
                       const double (*const ro)[O * 3],
                       double (*const fh1)[H * 3], double (*const fh2)[H * 3],
                       double (*const fo)[O * 3], double &energy,
                       double const b[], bool const (*const xh1)[H] = 0,
                       bool const (*const xh2)[H] = 0,
                       bool const (*const xo)[O] = 0);
  void ro_2(Rho const &ro1, Rho const &ro2, double &energy, double &d1,
            double &d2);
  void ro1_ro2(Rho const &s1, Rho const &s2, double &energy, double &d1,
               double &d2);
  void ro_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy,
                double &d1, double &d2, double &d3);
  void theta_2(Dtheta const &s3, double &energy, double &d3);
 
  void ro_3(Rho const &s1, Rho const &s2, double &energy, double &d1,
            double &d2);
  void ro_ro1_ro2(Rho const &s1, Rho const &s2, double &energy, double &d1,
                  double &d2);
  void ro_2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3,
                  double &energy, double &d1, double &d2, double &d3);
  void ro1_ro2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3,
                     double &energy, double &d1, double &d2, double &d3);
  void ro_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3,
                  double &energy, double &d1, double &d2, double &d3);
  void theta_3(Dtheta const &s3, double &energy, double &d3);
 
  void ro_4(Rho const &s1, Rho const &s2, double &energy, double &d1,
            double &d2);
  void ro1_ro2_ro_2(Rho const &s1, Rho const &s2, double &energy, double &d1,
                    double &d2);
  void ro1_2_ro2_2(Rho const &s1, Rho const &s2, double &energy, double &d1,
                   double &d2);
  void ro_3_theta(Rho const &s1, Rho const &s2, Dtheta const &s3,
                  double &energy, double &d1, double &d2, double &d3);
  void ro_ro1_ro2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3,
                        double &energy, double &d1, double &d2, double &d3);
  void ro_2_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3,
                    double &energy, double &d1, double &d2, double &d3);
  void ro1_ro2_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3,
                       double &energy, double &d1, double &d2, double &d3);
  // ro_theta_3 = 0
  void theta_4(Dtheta const &s3, double &energy, double &d3);
};
} // namespace forcefields