Scine::Molassembler::RankingInformation::Link Struct Reference

Information on links between substituents of a central atom. More...

#include <RankingInformation.h>

Public Member Functions
Special member functions
	Link ()
	Default constructor. More...
	Link (std::pair< SiteIndex, SiteIndex > siteIndices, std::vector< AtomIndex > sequence, AtomIndex source)
	Constructor from data without established invariants. More...
Modification
void	applyPermutation (const std::vector< AtomIndex > &permutation)
	Apply an index permutation to this object. Re-establishes invariants. More...
Operators
bool	operator== (const Link &other) const
	Performs a lexicographical comparison on both data members.
bool	operator!= (const Link &other) const
	Performs a lexicographical comparison on both data members.
bool	operator< (const Link &other) const
	Performs a lexicographical comparison on both data members.

Data Fields
Data members
std::pair< SiteIndex, SiteIndex >	sites
	An (asc) ordered pair of the site indices that are linked.
std::vector< AtomIndex >	cycleSequence
	The in-order atom sequence of the cycle atom indices. More...

Detailed Description

Information on links between substituents of a central atom.

Constructor & Destructor Documentation

Scine::Molassembler::RankingInformation::Link::Link

(

)

Default constructor.

Warning

Does not establish member invariants

Scine::Molassembler::RankingInformation::Link::Link	(	std::pair< SiteIndex, SiteIndex >	siteIndices,
		std::vector< AtomIndex >	sequence,
		AtomIndex	source
	)

Constructor from data without established invariants.

Complexity \(\Theta(N)\)

Member Function Documentation

void Scine::Molassembler::RankingInformation::Link::applyPermutation

(

const std::vector< AtomIndex > &

permutation

)

Apply an index permutation to this object. Re-establishes invariants.

Complexity \(\Theta(N)\)

Field Documentation

std::vector<AtomIndex> Scine::Molassembler::RankingInformation::Link::cycleSequence

The in-order atom sequence of the cycle atom indices.

Note

The cycle sequence is centralized on the source vertex, meaning the front index is always the source vertex

The cycle sequence is standardized by ordering the second and last vertices of the sequence ascending (i.e. reversing the sequence past the source vertex if the second index is larger than the last one)

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

• Molassembler/RankingInformation.h