buckingham.hpp

Go to the documentation of this file.

/*
 * 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/>.
 */
 
#pragma once
 
/** \file
 *  Routines to calculate the Buckingham potential between particle pairs.
 *
 *  Implementation in \ref buckingham.cpp.
 */
 
#include "config/config.hpp"
 
#ifdef ESPRESSO_BUCKINGHAM
 
#include "nonbonded_interaction_data.hpp"
 
#include <cmath>
 
/**Resultant Force due to a Buckingham potential between two particles at
 * interatomic separation r greater than or equal to discont*/
inline double buck_force_r(double A, double B, double C, double D, double r) {
  return (A * B * exp(-B * r) - 6.0 * C / pow(r, 7) - 4.0 * D / pow(r, 5));
}
 
/**Potential Energy due to a Buckingham potential between two particles at
 * interatomic separation r greater than or equal to discont*/
inline double buck_energy_r(double A, double B, double C, double D,
                            double shift, double r) {
  return (A * exp(-B * r) - C / pow(r, 6) - D / pow(r, 4) + shift);
}
 
/** Calculate Buckingham force factor */
inline double buck_pair_force_factor(IA_parameters const &ia_params,
                                     double dist) {
  if (dist < ia_params.buckingham.cut) {
    /* case: resulting force/energy greater than discontinuity and
             less than cutoff (true Buckingham region) */
    double fac;
    if (dist > ia_params.buckingham.discont) {
      fac = buck_force_r(ia_params.buckingham.A, ia_params.buckingham.B,
                         ia_params.buckingham.C, ia_params.buckingham.D, dist) /
            dist;
    } else {
      /* resulting force/energy in the linear region*/
      fac = -ia_params.buckingham.F2 / dist;
    }
    return fac;
  }
  return 0.0;
}
 
/** Calculate Buckingham energy */
inline double buck_pair_energy(IA_parameters const &ia_params, double dist) {
  if (dist < ia_params.buckingham.cut) {
    /* case: resulting force/energy greater than discont and
             less than cutoff (true Buckingham region) */
    if (dist > ia_params.buckingham.discont) {
      return buck_energy_r(ia_params.buckingham.A, ia_params.buckingham.B,
                           ia_params.buckingham.C, ia_params.buckingham.D,
                           ia_params.buckingham.shift, dist);
    }
 
    /* resulting force/energy in the linear region*/
    return ia_params.buckingham.F1 + ia_params.buckingham.F2 * dist;
  }
  return 0.0;
}
 
#endif // ESPRESSO_BUCKINGHAM