FeneBond Struct Reference

Parameters for FENE bond Potential. More...

#include <fene.hpp>

Public Member Functions
double	cutoff () const
	FeneBond (double k, double drmax, double r0)
std::optional< Utils::Vector3d >	force (Utils::Vector3d const &dx) const
	Compute the FENE bond force.
std::optional< double >	energy (Utils::Vector3d const &dx) const
	Compute the FENE bond energy.

Public Attributes
double	k
	spring constant
double	drmax
	maximal bond stretching
double	r0
	equilibrium bond length
double	drmax2
	square of drmax (internal parameter)
double	drmax2i
	inverse square of drmax (internal parameter)

Static Public Attributes
static constexpr int	num = 1

Detailed Description

Parameters for FENE bond Potential.

Definition at line 38 of file fene.hpp.

Constructor & Destructor Documentation

FeneBond()

FeneBond::FeneBond ( double  k, double  drmax, double  r0  )

inline

Definition at line 54 of file fene.hpp.

References drmax, drmax2, k, r0, and Utils::sqr().

Member Function Documentation

cutoff()

double FeneBond::cutoff ( ) const

inline

Definition at line 50 of file fene.hpp.

References drmax, and r0.

energy()

std::optional< double > FeneBond::energy ( Utils::Vector3d const &  dx ) const

inline

Compute the FENE bond energy.

Parameters

[in]

dx

Distance between the particles.

Definition at line 95 of file fene.hpp.

References drmax, drmax2, drmax2i, k, Utils::Vector< T, N >::norm(), and r0.

force()

std::optional< Utils::Vector3d > FeneBond::force ( Utils::Vector3d const &  dx ) const

inline

Compute the FENE bond force.

Parameters

[in]

dx

Distance between the particles.

Definition at line 71 of file fene.hpp.

References drmax, drmax2i, k, Utils::Vector< T, N >::norm(), r0, ROUND_ERROR_PREC, and runtimeErrorMsg.

Member Data Documentation

drmax

double FeneBond::drmax

maximal bond stretching

Definition at line 42 of file fene.hpp.

Referenced by cutoff(), energy(), FeneBond(), and force().

drmax2

double FeneBond::drmax2

square of drmax (internal parameter)

Definition at line 46 of file fene.hpp.

Referenced by energy(), and FeneBond().

drmax2i

double FeneBond::drmax2i

inverse square of drmax (internal parameter)

Definition at line 48 of file fene.hpp.

Referenced by energy(), and force().

k

double FeneBond::k

spring constant

Definition at line 40 of file fene.hpp.

Referenced by energy(), FeneBond(), and force().

num

constexpr int FeneBond::num = 1

staticconstexpr

Definition at line 52 of file fene.hpp.

r0

double FeneBond::r0

equilibrium bond length

Definition at line 44 of file fene.hpp.

Referenced by cutoff(), energy(), FeneBond(), and force().

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

• fene.hpp