occ::elastic_fit::LJ Struct Reference

#include <potentials.h>

Public Member Functions
	LJ (double eps, double r0, const occ::Vec3 &r_vec)
std::string	to_string () const
double	energy (double r) const
double	energy () const
double	first_derivative (double r) const
double	first_derivative () const
double	second_derivative (double r) const
double	second_derivative () const

Public Attributes
double	r0
double	eps
occ::Vec3	r_vector
occ::Vec3	r_hat
double	r012
double	r06

Constructor & Destructor Documentation

LJ()

occ::elastic_fit::LJ::LJ ( double  eps, double  r0, const occ::Vec3 &  r_vec  )

inline

Member Function Documentation

energy() [1/2]

double occ::elastic_fit::LJ::energy ( ) const

inline

energy() [2/2]

double occ::elastic_fit::LJ::energy ( double  r ) const

inline

first_derivative() [1/2]

double occ::elastic_fit::LJ::first_derivative ( ) const

inline

first_derivative() [2/2]

double occ::elastic_fit::LJ::first_derivative ( double  r ) const

inline

second_derivative() [1/2]

double occ::elastic_fit::LJ::second_derivative ( ) const

inline

second_derivative() [2/2]

double occ::elastic_fit::LJ::second_derivative ( double  r ) const

inline

to_string()

std::string occ::elastic_fit::LJ::to_string ( ) const

inline

Member Data Documentation

eps

double occ::elastic_fit::LJ::eps

r0

double occ::elastic_fit::LJ::r0

r012

double occ::elastic_fit::LJ::r012

r06

double occ::elastic_fit::LJ::r06

r_hat

occ::Vec3 occ::elastic_fit::LJ::r_hat

r_vector

occ::Vec3 occ::elastic_fit::LJ::r_vector

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/elastic_fit/potentials.h