TabulatedAngleBond Struct Reference

Parameters for 3-body tabulated potential. More...

#include <bonded_tab.hpp>

Inheritance diagram for TabulatedAngleBond:

Collaboration diagram for TabulatedAngleBond:

Public Member Functions
double	cutoff () const
	TabulatedAngleBond (double min, double max, std::vector< double > const &energy, std::vector< double > const &force)
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 Member Functions inherited from TabulatedBond
	TabulatedBond (double min, double max, std::vector< double > const &energy, std::vector< double > const &force)
	Set the parameters of a bonded tabulated potential.

Static Public Attributes
static constexpr int	num = 2

Additional Inherited Members
Public Attributes inherited from TabulatedBond
std::shared_ptr< TabulatedPotential >	pot

Detailed Description

Parameters for 3-body tabulated potential.

Definition at line 83 of file bonded_tab.hpp.

Constructor & Destructor Documentation

TabulatedAngleBond()

TabulatedAngleBond::TabulatedAngleBond ( double  min, double  max, std::vector< double > const &  energy, std::vector< double > const &  force  )

inline

Definition at line 88 of file bonded_tab.hpp.

References TabulatedBond::pot, and ROUND_ERROR_PREC.

Member Function Documentation

cutoff()

double TabulatedAngleBond::cutoff ( ) const

inline

Definition at line 84 of file bonded_tab.hpp.

energy()

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

inline

Compute the three-body angle interaction energy.

It is assumed that the potential is tabulated for all angles between 0 and Pi.

Parameters

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

Definition at line 191 of file bonded_tab.hpp.

References calc_cosine(), and TabulatedBond::pot.

forces()

std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > TabulatedAngleBond::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 166 of file bonded_tab.hpp.

References angle_generic_force(), TabulatedBond::pot, and Utils::sqr().

Member Data Documentation

num

constexpr int TabulatedAngleBond::num = 2

staticconstexpr

Definition at line 86 of file bonded_tab.hpp.

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

• bonded_tab.hpp