AngleCosineBond Struct Reference

Parameters for three-body angular potential (cosine). More...

#include <angle_cosine.hpp>

Public Member Functions
double	cutoff () const
	AngleCosineBond (double bend, double phi0)
std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d >	forces (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2) const
	Compute the three-body angle interaction force.
double	energy (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2) const
	Computes the three-body angle interaction energy.

Public Attributes
double	bend
	bending constant
double	phi0
	equilibrium angle (default is 180 degrees)
double	cos_phi0
	cosine of phi0 (internal parameter)
double	sin_phi0
	sine of phi0 (internal parameter)

Static Public Attributes
static constexpr int	num = 2

Detailed Description

Parameters for three-body angular potential (cosine).

Definition at line 40 of file angle_cosine.hpp.

Constructor & Destructor Documentation

AngleCosineBond()

AngleCosineBond::AngleCosineBond ( double  bend, double  phi0  )

inline

Definition at line 54 of file angle_cosine.hpp.

References bend, and phi0.

Member Function Documentation

cutoff()

double AngleCosineBond::cutoff ( ) const

inline

Definition at line 50 of file angle_cosine.hpp.

energy()

double AngleCosineBond::energy ( Utils::Vector3d const &  vec1, Utils::Vector3d const &  vec2  ) const

inline

Computes the three-body angle interaction energy.

Parameters

[in]	vec1	Vector from central particle to left particle.
[in]	vec2	Vector from central particle to right particle.

Definition at line 89 of file angle_cosine.hpp.

References bend, calc_cosine(), cos_phi0, sin_phi0, and Utils::sqr().

forces()

std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > AngleCosineBond::forces ( Utils::Vector3d const &  vec1, Utils::Vector3d const &  vec2  ) const

inline

Compute the three-body angle interaction force.

Parameters

[in]	vec1	Vector from central particle to left particle.
[in]	vec2	Vector from central particle to right particle.

Returns

Forces on the second, first and third particles, in that order.

Definition at line 72 of file angle_cosine.hpp.

References angle_generic_force(), bend, cos_phi0, sin_phi0, and Utils::sqr().

Member Data Documentation

bend

double AngleCosineBond::bend

bending constant

Definition at line 42 of file angle_cosine.hpp.

Referenced by AngleCosineBond(), energy(), and forces().

cos_phi0

double AngleCosineBond::cos_phi0

cosine of phi0 (internal parameter)

Definition at line 46 of file angle_cosine.hpp.

Referenced by energy(), and forces().

num

constexpr int AngleCosineBond::num = 2

staticconstexpr

Definition at line 52 of file angle_cosine.hpp.

phi0

double AngleCosineBond::phi0

equilibrium angle (default is 180 degrees)

Definition at line 44 of file angle_cosine.hpp.

Referenced by AngleCosineBond().

sin_phi0

double AngleCosineBond::sin_phi0

sine of phi0 (internal parameter)

Definition at line 48 of file angle_cosine.hpp.

Referenced by energy(), and forces().

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

• angle_cosine.hpp