TabulatedDihedralBond Struct Reference

Parameters for 4-body tabulated potential. More...

#include <bonded_tab.hpp>

Inheritance diagram for TabulatedDihedralBond:

Collaboration diagram for TabulatedDihedralBond:

Public Member Functions
double	cutoff () const
	TabulatedDihedralBond (double min, double max, std::vector< double > const &energy, std::vector< double > const &force)
std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > >	forces (Utils::Vector3d const &v12, Utils::Vector3d const &v23, Utils::Vector3d const &v34) const
	Compute the four-body dihedral interaction force.
std::optional< double >	energy (Utils::Vector3d const &v12, Utils::Vector3d const &v23, Utils::Vector3d const &v34) const
	Compute the four-body dihedral 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 = 3

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

Detailed Description

Parameters for 4-body tabulated potential.

Definition at line 101 of file bonded_tab.hpp.

Constructor & Destructor Documentation

TabulatedDihedralBond()

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

inline

Definition at line 106 of file bonded_tab.hpp.

References TabulatedBond::pot, and ROUND_ERROR_PREC.

Member Function Documentation

cutoff()

double TabulatedDihedralBond::cutoff ( ) const

inline

Definition at line 102 of file bonded_tab.hpp.

energy()

std::optional< double > TabulatedDihedralBond::energy ( Utils::Vector3d const &  v12, Utils::Vector3d const &  v23, Utils::Vector3d const &  v34  ) const

inline

Compute the four-body dihedral interaction energy.

The energy doesn't have any singularity if the angle phi is well-defined.

Parameters

[in]	v12	Vector from p1 to p2
[in]	v23	Vector from p2 to p3
[in]	v34	Vector from p3 to p4

Definition at line 258 of file bonded_tab.hpp.

References calc_dihedral_angle(), and TabulatedBond::pot.

forces()

std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > > TabulatedDihedralBond::forces ( Utils::Vector3d const &  v12, Utils::Vector3d const &  v23, Utils::Vector3d const &  v34  ) const

inline

Compute the four-body dihedral interaction force.

The forces have a singularity at \( \phi = 0 \) and \( \phi = \pi \) (see [40] page 592).

Parameters

[in]	v12	Vector from p1 to p2
[in]	v23	Vector from p2 to p3
[in]	v34	Vector from p3 to p4

Returns

the forces on p2, p1, p3

Definition at line 214 of file bonded_tab.hpp.

References calc_dihedral_angle(), TabulatedBond::pot, and vector_product().

Member Data Documentation

num

constexpr int TabulatedDihedralBond::num = 3

staticconstexpr

Definition at line 104 of file bonded_tab.hpp.

---

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

• bonded_tab.hpp