GayBerne_Parameters Struct Reference

Gay-Berne potential. More...

#include <nonbonded_interaction_data.hpp>

Public Member Functions
	GayBerne_Parameters ()=default
	GayBerne_Parameters (double eps, double sig, double cut, double k1, double k2, double mu, double nu)
double	max_cutoff () const

Public Attributes
double	eps = 0.0
double	sig = 0.0
double	cut = inactive_cutoff
double	k1 = 0.0
double	k2 = 0.0
double	mu = 0.0
double	nu = 0.0
double	chi1 = 0.0
double	chi2 = 0.0

Detailed Description

Gay-Berne potential.

Definition at line 229 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

GayBerne_Parameters() [1/2]

GayBerne_Parameters::GayBerne_Parameters ( )

default

GayBerne_Parameters() [2/2]

GayBerne_Parameters::GayBerne_Parameters	(	double	eps,
		double	sig,
		double	cut,
		double	k1,
		double	k2,
		double	mu,
		double	nu
	)

Definition at line 32 of file gay_berne.cpp.

Member Function Documentation

max_cutoff()

double GayBerne_Parameters::max_cutoff ( ) const

inline

Definition at line 242 of file nonbonded_interaction_data.hpp.

References cut.

Referenced by recalc_maximal_cutoff().

Member Data Documentation

chi1

double GayBerne_Parameters::chi1 = 0.0

Definition at line 237 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), and gb_pair_force().

chi2

double GayBerne_Parameters::chi2 = 0.0

Definition at line 238 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), and gb_pair_force().

cut

double GayBerne_Parameters::cut = inactive_cutoff

Definition at line 232 of file nonbonded_interaction_data.hpp.

Referenced by ForcesKernel::gay_berne_active(), gb_pair_energy(), gb_pair_force(), gb_pair_force(), ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne(), and max_cutoff().

eps

double GayBerne_Parameters::eps = 0.0

Definition at line 230 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), gb_pair_force(), and ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

k1

double GayBerne_Parameters::k1 = 0.0

Definition at line 233 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

k2

double GayBerne_Parameters::k2 = 0.0

Definition at line 234 of file nonbonded_interaction_data.hpp.

Referenced by ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

mu

double GayBerne_Parameters::mu = 0.0

Definition at line 235 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), gb_pair_force(), and ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

nu

double GayBerne_Parameters::nu = 0.0

Definition at line 236 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), gb_pair_force(), and ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

sig

double GayBerne_Parameters::sig = 0.0

Definition at line 231 of file nonbonded_interaction_data.hpp.

Referenced by gb_pair_energy(), gb_pair_force(), and ScriptInterface::Interactions::InteractionGayBerne::InteractionGayBerne().

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

• nonbonded_interaction_data.hpp
• gay_berne.cpp