HarmonicBond Struct Reference

Parameters for harmonic bond Potential. More...

#include <harmonic.hpp>

Public Member Functions
double	cutoff () const
	HarmonicBond (double k, double r, double r_cut)
boost::optional< Utils::Vector3d >	force (Utils::Vector3d const &dx) const
	Compute the harmonic bond force.
boost::optional< double >	energy (Utils::Vector3d const &dx) const
	Compute the harmonic bond energy.

Public Attributes
double	k
	spring constant
double	r
	equilibrium bond length
double	r_cut
	cutoff length

Static Public Attributes
static constexpr int	num = 1

Detailed Description

Parameters for harmonic bond Potential.

Definition at line 37 of file harmonic.hpp.

Constructor & Destructor Documentation

HarmonicBond()

HarmonicBond::HarmonicBond ( double  k, double  r, double  r_cut  )

inline

Definition at line 49 of file harmonic.hpp.

References k, r, and r_cut.

Member Function Documentation

cutoff()

double HarmonicBond::cutoff ( ) const

inline

Definition at line 45 of file harmonic.hpp.

References r_cut.

energy()

boost::optional< double > HarmonicBond::energy ( Utils::Vector3d const &  dx ) const

inline

Compute the harmonic bond energy.

Parameters

[in]

dx

Distance between the particles.

Definition at line 96 of file harmonic.hpp.

References k, Utils::Vector< T, N >::norm(), r, r_cut, and Utils::sqr().

force()

boost::optional< Utils::Vector3d > HarmonicBond::force ( Utils::Vector3d const &  dx ) const

inline

Compute the harmonic bond force.

Parameters

[in]

dx

Distance between the particles.

Definition at line 72 of file harmonic.hpp.

References dr, k, Utils::Vector< T, N >::norm(), r, r_cut, ROUND_ERROR_PREC, and runtimeErrorMsg.

Member Data Documentation

k

double HarmonicBond::k

spring constant

Definition at line 39 of file harmonic.hpp.

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

num

constexpr int HarmonicBond::num = 1

staticconstexpr

Definition at line 47 of file harmonic.hpp.

r

double HarmonicBond::r

equilibrium bond length

Definition at line 41 of file harmonic.hpp.

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

r_cut

double HarmonicBond::r_cut

cutoff length

Definition at line 43 of file harmonic.hpp.

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

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

• harmonic.hpp