TabulatedPotential Struct Reference

Evaluate forces and energies using a custom potential profile. More...

#include <TabulatedPotential.hpp>

Collaboration diagram for TabulatedPotential:

Public Member Functions
	TabulatedPotential ()=default
	TabulatedPotential (double minval, double maxval, std::vector< double > const &force, std::vector< double > const &energy)
double	force (double x) const
	Evaluate the force at position x.
double	energy (double x) const
	Evaluate the energy at position x.
double	cutoff () const

Public Attributes
double	minval = -1.0
	Position on the x-axis of the first tabulated value.
double	maxval = -1.0
	Position on the x-axis of the last tabulated value.
double	invstepsize = 0.0
	Inverse distance on the x-axis between tabulated values.
std::vector< double >	force_tab
	Tabulated forces.
std::vector< double >	energy_tab
	Tabulated energies.

Detailed Description

Evaluate forces and energies using a custom potential profile.

Forces and energies are evaluated by linear interpolation. The curves force_tab and energy_tab must be sampled uniformly between minval and maxval.

Definition at line 36 of file TabulatedPotential.hpp.

Constructor & Destructor Documentation

TabulatedPotential() [1/2]

TabulatedPotential::TabulatedPotential ( )

default

TabulatedPotential() [2/2]

TabulatedPotential::TabulatedPotential	(	double	minval,
		double	maxval,
		std::vector< double > const &	force,
		std::vector< double > const &	energy
	)

Definition at line 27 of file TabulatedPotential.cpp.

References energy(), energy_tab, force(), force_tab, invstepsize, maxval, minval, and stream.

Member Function Documentation

cutoff()

double TabulatedPotential::cutoff ( ) const

inline

Definition at line 71 of file TabulatedPotential.hpp.

References maxval.

Referenced by recalc_maximal_cutoff().

energy()

double TabulatedPotential::energy ( double  x ) const

inline

Evaluate the energy at position x.

Parameters

x	Bond length/angle

Returns

Interpolated energy.

Definition at line 66 of file TabulatedPotential.hpp.

References energy_tab, invstepsize, Utils::linear_interpolation(), maxval, and minval.

Referenced by TabulatedPotential().

force()

double TabulatedPotential::force ( double  x ) const

inline

Evaluate the force at position x.

Parameters

x	Bond length/angle

Returns

Interpolated force.

Definition at line 57 of file TabulatedPotential.hpp.

References force_tab, invstepsize, Utils::linear_interpolation(), maxval, and minval.

Referenced by TabulatedPotential().

Member Data Documentation

energy_tab

std::vector<double> TabulatedPotential::energy_tab

Tabulated energies.

Definition at line 46 of file TabulatedPotential.hpp.

Referenced by energy(), ScriptInterface::Interactions::InteractionTabulated::InteractionTabulated(), and TabulatedPotential().

force_tab

std::vector<double> TabulatedPotential::force_tab

Tabulated forces.

Definition at line 44 of file TabulatedPotential.hpp.

Referenced by force(), ScriptInterface::Interactions::InteractionTabulated::InteractionTabulated(), and TabulatedPotential().

invstepsize

double TabulatedPotential::invstepsize = 0.0

Inverse distance on the x-axis between tabulated values.

Definition at line 42 of file TabulatedPotential.hpp.

Referenced by energy(), force(), and TabulatedPotential().

maxval

double TabulatedPotential::maxval = -1.0

Position on the x-axis of the last tabulated value.

Definition at line 40 of file TabulatedPotential.hpp.

Referenced by cutoff(), energy(), force(), ScriptInterface::Interactions::InteractionTabulated::InteractionTabulated(), and TabulatedPotential().

minval

double TabulatedPotential::minval = -1.0

Position on the x-axis of the first tabulated value.

Definition at line 38 of file TabulatedPotential.hpp.

Referenced by energy(), force(), ScriptInterface::Interactions::InteractionTabulated::InteractionTabulated(), and TabulatedPotential().

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

• TabulatedPotential.hpp
• TabulatedPotential.cpp