LennardJonesForce Class Reference

Class to calculate the Lennard-Jones force between particles. Implements the interface PairwiseForceSource. More...

#include <LennardJonesForce.h>

Inheritance diagram for LennardJonesForce:

Collaboration diagram for LennardJonesForce:

Public Member Functions
std::array< double, 3UL >	calculateForce (const Particle &p, const Particle &q) const override
	Calculates the Lennard-Jones forces between two particles. More...
	operator std::string () const override
	Returns "Lennard-Jones" as name of the force. More...
Public Member Functions inherited from PairwiseForceSource
virtual	~PairwiseForceSource ()=default
	Virtual destructor for correct cleanup of derived classes. More...

Detailed Description

Class to calculate the Lennard-Jones force between particles. Implements the interface PairwiseForceSource.

Implementation of the force calculation to simulate Lennard-Jones forces between particles.

Definition at line 10 of file LennardJonesForce.h.

Member Function Documentation

calculateForce()

std::array< double, 3UL > LennardJonesForce::calculateForce ( const Particle &  p, const Particle &  q  ) const

overridevirtual

Calculates the Lennard-Jones forces between two particles.

Parameters

p	Particle
q	Particle

Returns

Lennard-Jones force exerted by q on p

Calculates the Lennard-Jones force which q exerts on p

Implements PairwiseForceSource.

Definition at line 5 of file LennardJonesForce.cpp.

                                                                                                  {
    const auto displacement = q.getX() - p.getX();
    const double distSq = ArrayUtils::L2NormSquared(displacement);
 
    const double sigma = (p.getSigma() + q.getSigma()) / 2;
    const double epsilon = std::sqrt(p.getEpsilon() * q.getEpsilon());
 
    const double sigma_dist_pow_6 = std::pow(sigma * sigma / distSq, 3);
 
    const auto f_lennard_jones = (24 * epsilon / distSq) * (sigma_dist_pow_6 * (1 - 2 * sigma_dist_pow_6)) * displacement;
 
    return f_lennard_jones;
};

operator std::string()

LennardJonesForce::operator std::string ( ) const

explicitoverridevirtual

Returns "Lennard-Jones" as name of the force.

Implements PairwiseForceSource.

Definition at line 19 of file LennardJonesForce.cpp.

{ return "Lennard-Jones"; }

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The documentation for this class was generated from the following files:

• LennardJonesForce.h
• LennardJonesForce.cpp