ljcos2.hpp

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/*
 * Copyright (C) 2010-2022 The ESPResSo project
 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
 *   Max-Planck-Institute for Polymer Research, Theory Group
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo 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 General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
#ifndef CORE_NB_IA_LJCOS2_HPP
#define CORE_NB_IA_LJCOS2_HPP
 
/** \file
 *  Routines to calculate the Lennard-Jones with cosine tail potential
 *  between particle pairs. Cosine tail is different from that in
 *  \ref ljcos.hpp. Used for attractive tail/tail interactions in lipid
 *  bilayer calculations.
 *
 *  Implementation in \ref ljcos2.cpp.
 */
 
#include "config/config.hpp"
 
#ifdef LJCOS2
 
#include "nonbonded_interaction_data.hpp"
 
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>
 
#include <cmath>
#include <numbers>
 
/** Calculate Lennard-Jones cosine squared force factor */
inline double ljcos2_pair_force_factor(IA_parameters const &ia_params,
                                       double dist) {
  if (dist < (ia_params.ljcos2.cut + ia_params.ljcos2.offset)) {
    auto const r_off = dist - ia_params.ljcos2.offset;
    auto fac = 0.;
    if (r_off < ia_params.ljcos2.rchange) {
      auto const frac6 = Utils::int_pow<6>(ia_params.ljcos2.sig / r_off);
      fac = 48. * ia_params.ljcos2.eps * frac6 * (frac6 - 0.5) / (r_off * dist);
    } else if (r_off < ia_params.ljcos2.rchange + ia_params.ljcos2.w) {
      fac = -ia_params.ljcos2.eps * std::numbers::pi / 2. / ia_params.ljcos2.w /
            dist *
            sin(std::numbers::pi * (r_off - ia_params.ljcos2.rchange) /
                ia_params.ljcos2.w);
    }
    return fac;
  }
  return 0.;
}
 
/** Calculate Lennard-Jones cosine squared energy */
inline double ljcos2_pair_energy(IA_parameters const &ia_params, double dist) {
  if (dist < (ia_params.ljcos2.cut + ia_params.ljcos2.offset)) {
    auto const r_off = dist - ia_params.ljcos2.offset;
    if (r_off < ia_params.ljcos2.rchange) {
      auto const frac6 = Utils::int_pow<6>(ia_params.ljcos2.sig / r_off);
      return 4. * ia_params.ljcos2.eps * (Utils::sqr(frac6) - frac6);
    }
    if (r_off < (ia_params.ljcos2.rchange + ia_params.ljcos2.w)) {
      return -ia_params.ljcos2.eps / 2. *
             (cos(std::numbers::pi * (r_off - ia_params.ljcos2.rchange) /
                  ia_params.ljcos2.w) +
              1.);
    }
  }
  return 0.;
}
 
#endif /* ifdef LJCOS2 */
#endif