smooth_step.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 SMOOTHSTEP_H
#define SMOOTHSTEP_H
 
/** \file
 *  Routines to calculate the smooth step potential between particle pairs.
 *
 *  Implementation in \ref smooth_step.cpp.
 */
 
#include "config/config.hpp"
 
#ifdef SMOOTH_STEP
 
#include "nonbonded_interaction_data.hpp"
 
#include <utils/Vector.hpp>
#include <utils/math/sqr.hpp>
 
#include <cmath>
 
/** Calculate smooth step force factor */
inline double SmSt_pair_force_factor(IA_parameters const &ia_params,
                                     double dist) {
  if (dist >= ia_params.smooth_step.cut) {
    return 0.0;
  }
 
  auto const frac = ia_params.smooth_step.d / dist;
  auto const fracP = pow(frac, ia_params.smooth_step.n);
  auto const er =
      exp(2. * ia_params.smooth_step.k0 * (dist - ia_params.smooth_step.sig));
  return (ia_params.smooth_step.n * fracP +
          2. * ia_params.smooth_step.eps * ia_params.smooth_step.k0 * dist *
              er / Utils::sqr(1.0 + er)) /
         Utils::sqr(dist);
}
 
/** Calculate smooth step energy */
inline double SmSt_pair_energy(IA_parameters const &ia_params, double dist) {
  if (dist >= ia_params.smooth_step.cut) {
    return 0.0;
  }
 
  auto const frac = ia_params.smooth_step.d / dist;
  auto const fracP = pow(frac, ia_params.smooth_step.n);
  auto const er =
      exp(2. * ia_params.smooth_step.k0 * (dist - ia_params.smooth_step.sig));
  return fracP + ia_params.smooth_step.eps / (1.0 + er);
}
 
#endif /* ifdef SMOOTH_STEP */
#endif