LennardJonesRepulsiveForce.cpp

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#include "LennardJonesRepulsiveForce.h"
 
#include "utils/ArrayUtils.h"
 
std::array<double, 3UL> LennardJonesRepulsiveForce::calculateForce(const Particle& p, const Particle& q) const {
    const auto displacement = q.getX() - p.getX();
    const double dist = ArrayUtils::L2Norm(displacement);
    const double sigma = (p.getSigma() + q.getSigma()) / 2;
 
    if (dist > std::pow(2, 1.0 / 6.0) * sigma) return std::array<double, 3UL>{0, 0, 0};
 
    const double epsilon = std::sqrt(p.getEpsilon() * q.getEpsilon());
 
    const auto f_lennard_jones =
        (24 * epsilon / (std::pow(dist, 2))) * (std::pow(sigma / dist, 6) - 2 * std::pow(sigma / dist, 12)) * displacement;
 
    return f_lennard_jones;
};
 
LennardJonesRepulsiveForce::operator std::string() const { return "Lennard-Jones (Repulsive Only)"; };