occ
Loading...
Searching...
No Matches
Public Member Functions | List of all members
occ::elastic_fit::LJWrapper Class Reference

#include <potentials.h>

Inheritance diagram for occ::elastic_fit::LJWrapper:
[legend]
Collaboration diagram for occ::elastic_fit::LJWrapper:
[legend]

Public Member Functions

 LJWrapper (double eps, double r0, const occ::Vec3 &r_vec)
 
double energy (double r) const override
 
double energy () const override
 
double first_derivative (double r) const override
 
double first_derivative () const override
 
double second_derivative (double r) const override
 
double second_derivative () const override
 
std::string to_string () const override
 
- Public Member Functions inherited from occ::elastic_fit::PotentialBase
virtual ~PotentialBase ()=default
 
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 ()
 

Additional Inherited Members

- Public Attributes inherited from occ::elastic_fit::PotentialBase
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

◆ LJWrapper()

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

Member Function Documentation

◆ energy() [1/2]

double occ::elastic_fit::LJWrapper::energy ( ) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ energy() [2/2]

double occ::elastic_fit::LJWrapper::energy ( double  r) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ first_derivative() [1/2]

double occ::elastic_fit::LJWrapper::first_derivative ( ) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ first_derivative() [2/2]

double occ::elastic_fit::LJWrapper::first_derivative ( double  r) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ second_derivative() [1/2]

double occ::elastic_fit::LJWrapper::second_derivative ( ) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ second_derivative() [2/2]

double occ::elastic_fit::LJWrapper::second_derivative ( double  r) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

◆ to_string()

std::string occ::elastic_fit::LJWrapper::to_string ( ) const
inlineoverridevirtual

Implements occ::elastic_fit::PotentialBase.

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