LJ_Parameters Struct Reference

Lennard-Jones with shift. More...

#include <nonbonded_interaction_data.hpp>

Public Member Functions
	LJ_Parameters ()=default
	LJ_Parameters (double epsilon, double sigma, double cutoff, double offset, double min, double shift)
double	get_auto_shift () const
double	max_cutoff () const
double	min_cutoff () const

Public Attributes
double	eps = 0.0
double	sig = 0.0
double	cut = inactive_cutoff
double	shift = 0.0
double	offset = 0.0
double	min = 0.0

Detailed Description

Lennard-Jones with shift.

Definition at line 43 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

LJ_Parameters() [1/2]

LJ_Parameters::LJ_Parameters ( )

default

LJ_Parameters() [2/2]

LJ_Parameters::LJ_Parameters	(	double	epsilon,
		double	sigma,
		double	cutoff,
		double	offset,
		double	min,
		double	shift
	)

Definition at line 33 of file lj.cpp.

Member Function Documentation

get_auto_shift()

double LJ_Parameters::get_auto_shift ( ) const

inline

Definition at line 53 of file nonbonded_interaction_data.hpp.

References cut, and sig.

max_cutoff()

double LJ_Parameters::max_cutoff ( ) const

inline

Definition at line 60 of file nonbonded_interaction_data.hpp.

References cut, and offset.

Referenced by lj_pair_energy(), lj_pair_force_factor(), and recalc_maximal_cutoff().

min_cutoff()

double LJ_Parameters::min_cutoff ( ) const

inline

Definition at line 61 of file nonbonded_interaction_data.hpp.

References min, and offset.

Referenced by lj_pair_energy(), and lj_pair_force_factor().

Member Data Documentation

cut

double LJ_Parameters::cut = inactive_cutoff

Definition at line 46 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), and max_cutoff().

eps

double LJ_Parameters::eps = 0.0

Definition at line 44 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), lj_pair_energy(), and lj_pair_force_factor().

min

double LJ_Parameters::min = 0.0

Definition at line 49 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), and min_cutoff().

offset

double LJ_Parameters::offset = 0.0

Definition at line 48 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), lj_pair_energy(), lj_pair_force_factor(), max_cutoff(), and min_cutoff().

shift

double LJ_Parameters::shift = 0.0

Definition at line 47 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), lj_pair_energy(), and ScriptInterface::Interactions::InteractionLJ::make_new_instance().

sig

double LJ_Parameters::sig = 0.0

Definition at line 45 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJ::InteractionLJ(), lj_pair_energy(), and lj_pair_force_factor().

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

• nonbonded_interaction_data.hpp
• lj.cpp