lj.hpp File Reference

Routines to calculate the Lennard-Jones potential between particle pairs. More...

#include "config/config.hpp"
#include "nonbonded_interaction_data.hpp"
#include <utils/Vector.hpp>
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>

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Functions
double	lj_pair_force_factor (IA_parameters const &ia_params, double dist)
	Calculate Lennard-Jones force factor.
double	lj_pair_energy (IA_parameters const &ia_params, double dist)
	Calculate Lennard-Jones energy.

Detailed Description

Routines to calculate the Lennard-Jones potential between particle pairs.

Implementation in lj.cpp.

Definition in file lj.hpp.

Function Documentation

lj_pair_energy()

double lj_pair_energy ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Lennard-Jones energy.

Definition at line 52 of file lj.hpp.

References LJ_Parameters::eps, IA_parameters::lj, LJ_Parameters::max_cutoff(), LJ_Parameters::min_cutoff(), LJ_Parameters::offset, LJ_Parameters::shift, LJ_Parameters::sig, and Utils::sqr().

Referenced by calc_non_bonded_pair_energy().

lj_pair_force_factor()

double lj_pair_force_factor ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Lennard-Jones force factor.

Definition at line 41 of file lj.hpp.

References LJ_Parameters::eps, IA_parameters::lj, LJ_Parameters::max_cutoff(), LJ_Parameters::min_cutoff(), LJ_Parameters::offset, and LJ_Parameters::sig.

Referenced by calc_central_radial_force().