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>

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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 LJGen_Parameters::a1, LJGen_Parameters::a2, LJGen_Parameters::b1, LJGen_Parameters::b2, LJGen_Parameters::eps, LJGen_Parameters::lambda, IA_parameters::ljgen, LJGen_Parameters::max_cutoff(), LJGen_Parameters::offset, LJGen_Parameters::shift, LJGen_Parameters::sig, and LJGen_Parameters::softrad.

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 LJGen_Parameters::a1, LJGen_Parameters::a2, LJGen_Parameters::b1, LJGen_Parameters::b2, LJGen_Parameters::eps, LJGen_Parameters::lambda, IA_parameters::ljgen, LJGen_Parameters::max_cutoff(), LJGen_Parameters::offset, LJGen_Parameters::sig, LJGen_Parameters::softrad, and Utils::sqr().

Referenced by calc_central_radial_force().