Buckingham_Parameters Struct Reference

Buckingham potential. More...

#include <nonbonded_interaction_data.hpp>

Public Member Functions
	Buckingham_Parameters ()=default
	Buckingham_Parameters (double a, double b, double c, double d, double cutoff, double discont, double shift)
double	max_cutoff () const

Public Attributes
double	A = 0.0
double	B = 0.0
double	C = 0.0
double	D = 0.0
double	cut = INACTIVE_CUTOFF
double	discont = 0.0
double	shift = 0.0
double	F1 = 0.0
double	F2 = 0.0

Detailed Description

Buckingham potential.

Definition at line 169 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

Buckingham_Parameters() [1/2]

Buckingham_Parameters::Buckingham_Parameters ( )

default

Buckingham_Parameters() [2/2]

Buckingham_Parameters::Buckingham_Parameters	(	double	a,
		double	b,
		double	c,
		double	d,
		double	cutoff,
		double	discont,
		double	shift
	)

Definition at line 32 of file buckingham.cpp.

References A, B, buck_energy_r(), buck_force_r(), C, D, discont, F1, F2, and shift.

Member Function Documentation

max_cutoff()

double Buckingham_Parameters::max_cutoff ( ) const

inline

Definition at line 182 of file nonbonded_interaction_data.hpp.

References cut.

Referenced by recalc_maximal_cutoff().

Member Data Documentation

A

double Buckingham_Parameters::A = 0.0

Definition at line 170 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

B

double Buckingham_Parameters::B = 0.0

Definition at line 171 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

C

double Buckingham_Parameters::C = 0.0

Definition at line 172 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

cut

double Buckingham_Parameters::cut = INACTIVE_CUTOFF

Definition at line 174 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham(), and max_cutoff().

D

double Buckingham_Parameters::D = 0.0

Definition at line 173 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

discont

double Buckingham_Parameters::discont = 0.0

Definition at line 175 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

F1

double Buckingham_Parameters::F1 = 0.0

Definition at line 177 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), and Buckingham_Parameters().

F2

double Buckingham_Parameters::F2 = 0.0

Definition at line 178 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), buck_pair_force_factor(), and Buckingham_Parameters().

shift

double Buckingham_Parameters::shift = 0.0

Definition at line 176 of file nonbonded_interaction_data.hpp.

Referenced by buck_pair_energy(), Buckingham_Parameters(), and ScriptInterface::Interactions::InteractionBuckingham::InteractionBuckingham().

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

• nonbonded_interaction_data.hpp
• buckingham.cpp