tip4p_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 "ccl.hpp"

 
namespace forcefields {
class Tip4p : public Ccl {
public:
  Tip4p();
  Tip4p(double cutoff, double switchingWidth);
  ~Tip4p() {}
  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[]);
  static char const *getName();
 
private:
  struct Water;
  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 coulombWithCutoff(Water &w1, Water &w2, double &U);
  void coulombFull(Water &w1, Water &w2, double &U);
  void lennardJonesWithCutoff(Water &w1, Water &w2, double &U);
};
} // namespace forcefields