ljgen.hpp File Reference

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

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

Include dependency graph for ljgen.hpp:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

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

Detailed Description

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

"Generalized" here means that the LJ energy is of the form

\[ \varepsilon \cdot \left[ b_1 \left(\frac{\sigma}{r-r_{\text{offset}}}\right)^{a_1} - b_2 \left(\frac{\sigma}{r-r_{\text{offset}}}\right)^{a_2} + \text{shift} \right] \]

Implementation in ljgen.cpp.

Definition in file ljgen.hpp.

Function Documentation

ljgen_pair_energy()

double ljgen_pair_energy ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Lennard-Jones energy.

Definition at line 81 of file ljgen.hpp.

References stream.

Referenced by calc_non_bonded_pair_energy().

ljgen_pair_force_factor()

double ljgen_pair_force_factor ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Lennard-Jones force factor.

Definition at line 51 of file ljgen.hpp.

References Utils::sqr(), and stream.

Referenced by calc_central_radial_force().