LJGen_Parameters Struct Reference

Generic Lennard-Jones with shift. More...

#include <nonbonded_interaction_data.hpp>

Public Member Functions
	LJGen_Parameters ()=default
	LJGen_Parameters (double epsilon, double sigma, double cutoff, double shift, double offset, double lam, double delta, double e1, double e2, double b1, double b2)
double	get_auto_shift () const
double	max_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	lambda = 1.0
double	softrad = 0.0
double	a1 = 0.0
double	a2 = 0.0
double	b1 = 0.0
double	b2 = 0.0

Detailed Description

Generic Lennard-Jones with shift.

Definition at line 79 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

LJGen_Parameters() [1/2]

LJGen_Parameters::LJGen_Parameters ( )

default

LJGen_Parameters() [2/2]

LJGen_Parameters::LJGen_Parameters	(	double	epsilon,
		double	sigma,
		double	cutoff,
		double	shift,
		double	offset,
		double	lam,
		double	delta,
		double	e1,
		double	e2,
		double	b1,
		double	b2
	)

Definition at line 32 of file ljgen.cpp.

Member Function Documentation

get_auto_shift()

double LJGen_Parameters::get_auto_shift ( ) const

inline

Definition at line 98 of file nonbonded_interaction_data.hpp.

References a1, a2, b1, b2, cut, and sig.

max_cutoff()

double LJGen_Parameters::max_cutoff ( ) const

inline

Definition at line 105 of file nonbonded_interaction_data.hpp.

References cut, and offset.

Referenced by ljgen_pair_energy(), ljgen_pair_force_factor(), and recalc_maximal_cutoff().

Member Data Documentation

a1

double LJGen_Parameters::a1 = 0.0

Definition at line 87 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

a2

double LJGen_Parameters::a2 = 0.0

Definition at line 88 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

b1

double LJGen_Parameters::b1 = 0.0

Definition at line 89 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

b2

double LJGen_Parameters::b2 = 0.0

Definition at line 90 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

cut

double LJGen_Parameters::cut = INACTIVE_CUTOFF

Definition at line 82 of file nonbonded_interaction_data.hpp.

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

eps

double LJGen_Parameters::eps = 0.0

Definition at line 80 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

lambda

double LJGen_Parameters::lambda = 1.0

Definition at line 85 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

offset

double LJGen_Parameters::offset = 0.0

Definition at line 84 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), ljgen_pair_force_factor(), and max_cutoff().

shift

double LJGen_Parameters::shift = 0.0

Definition at line 83 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ScriptInterface::Interactions::InteractionLJGen::make_new_instance().

sig

double LJGen_Parameters::sig = 0.0

Definition at line 81 of file nonbonded_interaction_data.hpp.

Referenced by get_auto_shift(), ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

softrad

double LJGen_Parameters::softrad = 0.0

Definition at line 86 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionLJGen::InteractionLJGen(), ljgen_pair_energy(), and ljgen_pair_force_factor().

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

• nonbonded_interaction_data.hpp
• ljgen.cpp