Generate all possible atom pairs within a given bond distance. More...

#include <molecule.h>

Public Types
using	AtomList = std::vector< int >
	a path created from 1-2 bonds (e.g., harmonic or FENE) as an ordered list of atoms involved; atoms are addressed by intramolecular indices

using	AtomPair = std::pair< int, int >

using	AtomPairList = std::vector< AtomPair >

using	BondVector = decltype(MoleculeData::bonds)

Public Member Functions
	NeighboursGenerator (const BondVector &bonds)
	atom pairs addressed by intramolecular indices

void	generatePairs (AtomPairList &pairs, int bond_distance)
	Append all atom pairs within a given bond distance to the pair list. More...

Detailed Description

Generate all possible atom pairs within a given bond distance.

Only 1-2 bonds (e.g., harmonic or FENE) are considered.

Member Function Documentation

void Faunus::NeighboursGenerator::generatePairs	(	AtomPairList &	pairs,
		int	bond_distance
	)

Append all atom pairs within a given bond distance to the pair list.

Parameters

pairs	atom pair list
bond_distance	maximal number of 1-2 bonds between atoms to consider

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