DihedralBond Struct Reference

Parameters for four-body angular potential (dihedral-angle potentials). More...

#include <dihedral.hpp>

Public Member Functions
double	cutoff () const
	DihedralBond (int mult, double bend, double phase)
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 Attributes
double	mult
double	bend
double	phase

Static Public Attributes
static constexpr int	num = 3

Detailed Description

Parameters for four-body angular potential (dihedral-angle potentials).

Definition at line 41 of file dihedral.hpp.

Constructor & Destructor Documentation

DihedralBond()

DihedralBond::DihedralBond ( int  mult, double  bend, double  phase  )

inline

Definition at line 50 of file dihedral.hpp.

References bend, mult, and phase.

Member Function Documentation

cutoff()

double DihedralBond::cutoff ( ) const

inline

Definition at line 46 of file dihedral.hpp.

energy()

std::optional< double > DihedralBond::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 187 of file dihedral.hpp.

References bend, calc_dihedral_angle(), mult, and phase.

forces()

std::optional< std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > > DihedralBond::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 134 of file dihedral.hpp.

References bend, calc_dihedral_angle(), mult, phase, TINY_SIN_VALUE, and vector_product().

Member Data Documentation

bend

double DihedralBond::bend

Definition at line 43 of file dihedral.hpp.

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

mult

double DihedralBond::mult

Definition at line 42 of file dihedral.hpp.

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

num

constexpr int DihedralBond::num = 3

staticconstexpr

Definition at line 48 of file dihedral.hpp.

phase

double DihedralBond::phase

Definition at line 44 of file dihedral.hpp.

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

---

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

• dihedral.hpp