Water.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 "eon/Potential.h"
#include "spce_ccl.hpp"
#include "tip4p_ccl.hpp"
 
class Tip4p : public eonc::Potential, private forcefields::Tip4p {
public:
  Tip4p(const eonc::Parameters &params)
      : eonc::Potential(params), forcefields::Tip4p(8.5, 1.0) {};
  // Functions
  // constructor and destructor
 
  // To satisfy interface
  void cleanMemory(void) {}
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
};
 
class SpceCcl : public eonc::Potential, private forcefields::SpceCcl {
public:
  SpceCcl(const eonc::Parameters &params)
      : eonc::Potential(params), forcefields::SpceCcl(8.5, 1.0) {}
  // Functions
  // constructor and destructor
 
  // To satisfy interface
  void cleanMemory(void) {}
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
};