TabulatedDistanceBond Struct Reference

Parameters for 2-body tabulated potential. More...

#include <bonded_tab.hpp>

Inheritance diagram for TabulatedDistanceBond:

Collaboration diagram for TabulatedDistanceBond:

Public Member Functions
double	cutoff () const
	TabulatedDistanceBond (double min, double max, std::vector< double > const &energy, std::vector< double > const &force)
std::optional< Utils::Vector3d >	force (Utils::Vector3d const &dx) const
	Compute a tabulated bond length force.
std::optional< double >	energy (Utils::Vector3d const &dx) const
	Compute a tabulated bond length 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 = 1

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

Detailed Description

Parameters for 2-body tabulated potential.

Definition at line 65 of file bonded_tab.hpp.

Constructor & Destructor Documentation

TabulatedDistanceBond()

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

inline

Definition at line 70 of file bonded_tab.hpp.

References TabulatedBond::pot.

Member Function Documentation

cutoff()

double TabulatedDistanceBond::cutoff ( ) const

inline

Definition at line 66 of file bonded_tab.hpp.

References TabulatedBond::pot.

Referenced by energy(), and force().

energy()

std::optional< double > TabulatedDistanceBond::energy ( Utils::Vector3d const &  dx ) const

inline

Compute a tabulated bond length energy.

For distances smaller than the tabulated range it uses a quadratic extrapolation based on the first two tabulated force values and the first tabulated energy value.

Parameters

[in]

dx

Distance between the particles.

Definition at line 151 of file bonded_tab.hpp.

References cutoff(), Utils::Vector< T, N >::norm(), and TabulatedBond::pot.

force()

std::optional< Utils::Vector3d > TabulatedDistanceBond::force ( Utils::Vector3d const &  dx ) const

inline

Compute a tabulated bond length force.

The force acts in the direction of the connecting vector between the particles. For distances smaller than the tabulated range it uses a linear extrapolation based on the first two tabulated force values.

Parameters

[in]

dx

Distance between the particles.

Definition at line 132 of file bonded_tab.hpp.

References cutoff(), Utils::Vector< T, N >::norm(), and TabulatedBond::pot.

Member Data Documentation

num

constexpr int TabulatedDistanceBond::num = 1

staticconstexpr

Definition at line 68 of file bonded_tab.hpp.

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

• bonded_tab.hpp