AngleHarmonicBond Struct Reference

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

#include <angle_harmonic.hpp>

Public Member Functions
double	cutoff () const
	AngleHarmonicBond (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
	Compute the three-body angle interaction energy.

Public Attributes
double	bend
	bending constant
double	phi0
	equilibrium angle (default is 180 degrees)

Static Public Attributes
static constexpr int	num = 2

Detailed Description

Parameters for three-body angular potential (harmonic).

Definition at line 39 of file angle_harmonic.hpp.

Constructor & Destructor Documentation

AngleHarmonicBond()

AngleHarmonicBond::AngleHarmonicBond ( double  bend, double  phi0  )

inline

Definition at line 49 of file angle_harmonic.hpp.

References bend, and phi0.

Member Function Documentation

cutoff()

double AngleHarmonicBond::cutoff ( ) const

inline

Definition at line 45 of file angle_harmonic.hpp.

energy()

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

inline

Compute 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 81 of file angle_harmonic.hpp.

References bend, calc_cosine(), phi0, Utils::sqr(), and stream.

forces()

std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > AngleHarmonicBond::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 65 of file angle_harmonic.hpp.

References angle_generic_force(), bend, phi0, Utils::sqr(), and stream.

Member Data Documentation

bend

double AngleHarmonicBond::bend

bending constant

Definition at line 41 of file angle_harmonic.hpp.

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

num

constexpr int AngleHarmonicBond::num = 2

staticconstexpr

Definition at line 47 of file angle_harmonic.hpp.

phi0

double AngleHarmonicBond::phi0

equilibrium angle (default is 180 degrees)

Definition at line 43 of file angle_harmonic.hpp.

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

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

• angle_harmonic.hpp