Determines if two particles within a group are excluded from mutual nonbonded interactions. More...

#include <molecule.h>

Public Member Functions
	ExclusionsSimple (int size=0)

void	add (int i, int j)

void	add (const std::vector< AtomPair > &pairs)

bool	isExcluded (int i, int j) const

bool	empty () const
	true if no excluded interactions at all

Static Public Member Functions
static ExclusionsSimple	create (int atoms_cnt, const std::vector< std::pair< int, int >> &pairs)
	Creates and populates exclusions.

Friends
void	from_json (const json &j, ExclusionsSimple &exclusions)

void	to_json (json &j, const ExclusionsSimple &exclusions)

Detailed Description

Determines if two particles within a group are excluded from mutual nonbonded interactions.

Simple and naïve implementation storing all possible pairs in a matrix.

Member Function Documentation

void Faunus::ExclusionsSimple::add	(	int	i,
		int	j
	)

inline

Parameters

i,j	indices of atoms within molecule with excluded nonbonded interaction

bool Faunus::ExclusionsSimple::isExcluded	(	int	i,
		int	j
	)		const

inline

Parameters

i,j	indices of atoms within molecule with excluded nonbonded interaction

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