Stereopermutator implementation details. More...

Data Structures
struct	Abstract
	Class to compute the set of abstract permutations from ranking and shape. More...

struct	BaseAtom
	Data class for cycleModelContradictsGraph() input. More...

struct	LocalSpatialModel

struct	Feasible

Functions
bool	cycleModelContradictsGraph (const std::vector< Utils::ElementType > &elementTypes, const std::vector< double > &cycleEdgeLengths, const std::vector< BaseAtom > &bases)
	Checks whether spatially modeling a cycle contradicts the graph. More...

bool	triangleBondTooClose (double a, double b, double angle, double bondRadius)
	Checks whether the far bond in a triangle is too close to the originating atom. More...

Detailed Description

Stereopermutator implementation details.

Function Documentation

bool Scine::Molassembler::Stereopermutators::cycleModelContradictsGraph	(	const std::vector< Utils::ElementType > &	elementTypes,
		const std::vector< double > &	cycleEdgeLengths,
		const std::vector< BaseAtom > &	bases
	)

Checks whether spatially modeling a cycle contradicts the graph.

Parameters

elementTypes	Element types of the cycle, laid out as A, I, J, ..., X, B
cycleEdgeLengths	Edge lengths forming a cyclic polygon, laid out as A-I, I-J, ..., X-B, B-A
bases	Base atoms to check distances to atoms of the cyclic polygon against. Each base is distanceToLeft away from A and distanceToRight away from B

Complexity \(\Theta(N)\)

Returns: If any distances to atoms of the cyclic polygon are shorter than a single bond

bool Scine::Molassembler::Stereopermutators::triangleBondTooClose	(	double	a,
		double	b,
		double	angle,
		double	bondRadius
	)

Checks whether the far bond in a triangle is too close to the originating atom.

Parameters

a	Bond length to first atom of triangle
b	Bond length to second atom of triangle
angle	Angle between bonds `a` and `b`
bondRadius	Bond radius of the originating atom

Complexity \(\Theta(1)\)

Returns: Whether the altitude of the originating atom in the resulting triangle is shorter or equal to the bond radius