occ::elastic_fit::PotentialBase Class Reference

#include <potentials.h>

Inheritance diagram for occ::elastic_fit::PotentialBase:

Public Member Functions
virtual	~PotentialBase ()=default
virtual double	energy (double r) const =0
virtual double	energy () const =0
virtual double	first_derivative (double r) const =0
virtual double	first_derivative () const =0
virtual double	second_derivative (double r) const =0
virtual double	second_derivative () const =0
virtual std::string	to_string () const =0
void	set_pair_indices (const PairIndices &pair_indices)
const PairIndices &	pair_indices () const
void	set_uc_pair_indices (const PairIndices &uc_pair_indices)
const PairIndices &	uc_pair_indices () const
void	set_pair_mass (std::pair< double, double > m)
const std::pair< double, double > &	pair_mass ()

Public Attributes
occ::Vec3	r_vector
occ::Vec3	r_hat
PairIndices	m_pair_indices
PairIndices	m_uc_pair_indices
std::pair< double, double >	m_pair_mass
double	r0

Constructor & Destructor Documentation

~PotentialBase()

virtual occ::elastic_fit::PotentialBase::~PotentialBase ( )

virtualdefault

Member Function Documentation

energy() [1/2]

virtual double occ::elastic_fit::PotentialBase::energy ( ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

energy() [2/2]

virtual double occ::elastic_fit::PotentialBase::energy ( double  r ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

first_derivative() [1/2]

virtual double occ::elastic_fit::PotentialBase::first_derivative ( ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

first_derivative() [2/2]

virtual double occ::elastic_fit::PotentialBase::first_derivative ( double  r ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

pair_indices()

const PairIndices & occ::elastic_fit::PotentialBase::pair_indices ( ) const

inline

pair_mass()

const std::pair< double, double > & occ::elastic_fit::PotentialBase::pair_mass ( )

inline

second_derivative() [1/2]

virtual double occ::elastic_fit::PotentialBase::second_derivative ( ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

second_derivative() [2/2]

virtual double occ::elastic_fit::PotentialBase::second_derivative ( double  r ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

set_pair_indices()

void occ::elastic_fit::PotentialBase::set_pair_indices ( const PairIndices &  pair_indices )

inline

set_pair_mass()

void occ::elastic_fit::PotentialBase::set_pair_mass ( std::pair< double, double >  m )

inline

set_uc_pair_indices()

void occ::elastic_fit::PotentialBase::set_uc_pair_indices ( const PairIndices &  uc_pair_indices )

inline

to_string()

virtual std::string occ::elastic_fit::PotentialBase::to_string ( ) const

pure virtual

Implemented in occ::elastic_fit::MorseWrapper, occ::elastic_fit::LJWrapper, and occ::elastic_fit::LJ_AWrapper.

uc_pair_indices()

const PairIndices & occ::elastic_fit::PotentialBase::uc_pair_indices ( ) const

inline

Member Data Documentation

m_pair_indices

PairIndices occ::elastic_fit::PotentialBase::m_pair_indices

m_pair_mass

std::pair<double, double> occ::elastic_fit::PotentialBase::m_pair_mass

m_uc_pair_indices

PairIndices occ::elastic_fit::PotentialBase::m_uc_pair_indices

r0

double occ::elastic_fit::PotentialBase::r0

r_hat

occ::Vec3 occ::elastic_fit::PotentialBase::r_hat

r_vector

occ::Vec3 occ::elastic_fit::PotentialBase::r_vector

---

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

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