A struct to encode two atom types and the Lennard-Jones parameters by which they interact. More...

Collaboration diagram for stormm::structure::PairLJInteraction:

Public Member Functions

	PairLJInteraction (const char4 type_a_in={ ' ', ' ', ' ', ' ' }, const char4 type_b_in={ ' ', ' ', ' ', ' ' }, double lja_in=0.0, double ljb_in=0.0, double lja_14_in=0.0, double ljb_14_in=0.0)
	The default constructor will initialize atom types and parameters, but they are almost certain to register as invalid in later searches if left unspecified.

	PairLJInteraction (const PairLJInteraction &original)=default
	The default copy and move constructions as well as assignment operators are valid, making this object easy to manipulate.

	PairLJInteraction (PairLJInteraction &&original)=default

PairLJInteraction &	operator= (const PairLJInteraction &original)=default

PairLJInteraction &	operator= (PairLJInteraction &&original)=default

Public Attributes
char4	type_a
	Atom type of the first atom in the pair.

char4	type_b
	Atom type of the second atom in the pair.

double	lja
	Lennard-Jones A coefficient for the interaction, as in U = A/r^12 - B/r^6.

double	ljb
	Lennard-Jones B coefficient for the interaction.

double	lja_14
	Lennard-Jones A coefficient for 1:4 interactions.

double	ljb_14
	Lennard-Jones B coefficient for 1:4 interactions.

Detailed Description

A struct to encode two atom types and the Lennard-Jones parameters by which they interact.

Constructor & Destructor Documentation

stormm::topology::PairLJInteraction::PairLJInteraction ( const PairLJInteraction & original )

default

The default copy and move constructions as well as assignment operators are valid, making this object easy to manipulate.

Parameters

original	The original object to copy or move
other	Another object placed on the right hand side of an assignment statement

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