buckingham.hpp File Reference

Routines to calculate the Buckingham potential between particle pairs. More...

#include "config/config.hpp"
#include "nonbonded_interaction_data.hpp"
#include <cmath>

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Functions
double	buck_force_r (double A, double B, double C, double D, double r)
	Resultant Force due to a Buckingham potential between two particles at interatomic separation r greater than or equal to discont.
double	buck_energy_r (double A, double B, double C, double D, double shift, double r)
	Potential Energy due to a Buckingham potential between two particles at interatomic separation r greater than or equal to discont.
double	buck_pair_force_factor (IA_parameters const &ia_params, double dist)
	Calculate Buckingham force factor.
double	buck_pair_energy (IA_parameters const &ia_params, double dist)
	Calculate Buckingham energy.

Detailed Description

Routines to calculate the Buckingham potential between particle pairs.

Implementation in buckingham.cpp.

Definition in file buckingham.hpp.

Function Documentation

buck_energy_r()

double buck_energy_r ( double  A, double  B, double  C, double  D, double  shift, double  r  )

inline

Potential Energy due to a Buckingham potential between two particles at interatomic separation r greater than or equal to discont.

Definition at line 45 of file buckingham.hpp.

Referenced by buck_pair_energy(), and Buckingham_Parameters::Buckingham_Parameters().

buck_force_r()

double buck_force_r ( double  A, double  B, double  C, double  D, double  r  )

inline

Resultant Force due to a Buckingham potential between two particles at interatomic separation r greater than or equal to discont.

Definition at line 39 of file buckingham.hpp.

Referenced by buck_pair_force_factor(), and Buckingham_Parameters::Buckingham_Parameters().

buck_pair_energy()

double buck_pair_energy ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Buckingham energy.

Definition at line 71 of file buckingham.hpp.

References Buckingham_Parameters::A, Buckingham_Parameters::B, buck_energy_r(), IA_parameters::buckingham, Buckingham_Parameters::C, Buckingham_Parameters::cut, Buckingham_Parameters::D, Buckingham_Parameters::discont, Buckingham_Parameters::F1, Buckingham_Parameters::F2, and Buckingham_Parameters::shift.

Referenced by calc_non_bonded_pair_energy().

buck_pair_force_factor()

double buck_pair_force_factor ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate Buckingham force factor.

Definition at line 51 of file buckingham.hpp.

References Buckingham_Parameters::A, Buckingham_Parameters::B, buck_force_r(), IA_parameters::buckingham, Buckingham_Parameters::C, Buckingham_Parameters::cut, Buckingham_Parameters::D, Buckingham_Parameters::discont, and Buckingham_Parameters::F2.

Referenced by calc_central_radial_force().