Public Types
Public types
using	ConeAngleType = std::vector< boost::optional< DistanceGeometry::ValueBounds > >

Public Member Functions
Constructors
	Feasible ()=default
	Empty initializer, all data members are null objects.

	Feasible (const Abstract &abstractPermutations, Shapes::Shape shape, AtomIndex placement, const RankingInformation &ranking, const Graph &graph)
	Determines the subset of stereopermutations that are feasible in three dimensions. More...

Static Public Member Functions
Static functions
static bool	linkPossiblyFeasible (const RankingInformation::Link &link, AtomIndex placement, const ConeAngleType &cones, const RankingInformation &ranking, Shapes::Shape shape, const SiteToShapeVertexMap &shapeVertexMap, const Graph &graph)
	Determine whether a link is possibly feasible. More...

static bool	possiblyFeasible (const Stereopermutations::Stereopermutation &assignment, AtomIndex placement, const RankingInformation::RankedSitesType &canonicalSites, const ConeAngleType &coneAngles, const RankingInformation &ranking, Shapes::Shape shape, const Graph &graph)
	Determine whether a stereopermutation is possibly feasible. More...

Data Fields
Data members
std::vector < DistanceGeometry::ValueBounds >	siteDistances
	Mapping from site index to modeled site plane distance.

ConeAngleType	coneAngles
	Mapping from site index to cone angle optional.

std::vector< unsigned >	indices
	Vector of permutation indices that are feasible.

Constructor & Destructor Documentation

Scine::Molassembler::Stereopermutators::Feasible::Feasible	(	const Abstract &	abstractPermutations,
		Shapes::Shape	shape,
		AtomIndex	placement,
		const RankingInformation &	ranking,
		const Graph &	graph
	)

Determines the subset of stereopermutations that are feasible in three dimensions.

Parameters

abstractPermutations	The set of abstract stereopermutations
shape	The underlying shape of the stereopermutator
placement	the atom index of the stereopermutator
ranking	Ranking object indicating chemical differences between sites and substituents
graph	The graph being modeled

Complexity \(\Theta(P\cdot L)\) where \(P\) is the number of abstract stereopermutations and \(L\) is the number of links

Member Function Documentation

static bool Scine::Molassembler::Stereopermutators::Feasible::linkPossiblyFeasible	(	const RankingInformation::Link &	link,
		AtomIndex	placement,
		const ConeAngleType &	cones,
		const RankingInformation &	ranking,
		Shapes::Shape	shape,
		const SiteToShapeVertexMap &	shapeVertexMap,
		const Graph &	graph
	)

static

Determine whether a link is possibly feasible.

Catches some obviously impossible links, but does not imply that the link is truly feasible if the test passes.

static bool Scine::Molassembler::Stereopermutators::Feasible::possiblyFeasible	(	const Stereopermutations::Stereopermutation &	assignment,
		AtomIndex	placement,
		const RankingInformation::RankedSitesType &	canonicalSites,
		const ConeAngleType &	coneAngles,
		const RankingInformation &	ranking,
		Shapes::Shape	shape,
		const Graph &	graph
	)

static

Determine whether a stereopermutation is possibly feasible.

Catches some obviously impossible stereopermutations, but does not imply that the stereopermutation is truly feasibly if the test passes.

Complexity \(\Theta(L)\)

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