Inheritance diagram for Scine::Molassembler::BondStereopermutator::Impl:

Public Member Functions
	Impl (const AtomStereopermutator &stereopermutatorA, const AtomStereopermutator &stereopermutatorB, BondIndex edge, Alignment alignment)
	Constructor for use of BondStereopermutator in isolation. More...

	Impl (const PrivateGraph &graph, const StereopermutatorList &stereopermutators, BondIndex edge, Alignment alignment)
	Constructor for use of BondStereopermutator in a Molecule. More...

void	assign (boost::optional< unsigned > assignment)

void	assignRandom (Random::Engine &engine)

void	applyPermutation (const std::vector< AtomIndex > &permutation)

void	fit (const SitePositionsPair &sitePositions, std::pair< FittingReferences, FittingReferences > fittingReferences, FittingMode mode)

void	propagateGraphChange (const AtomStereopermutator::PropagatedState &oldPermutatorState, const AtomStereopermutator &newPermutator, const PrivateGraph &graph, const StereopermutatorList &permutators)

void	propagateVertexRemoval (AtomIndex removedIndex)

Alignment	alignment () const

boost::optional< unsigned >	assigned () const

const Stereopermutations::Composite &	composite () const

double	dihedral (const AtomStereopermutator &stereopermutatorA, SiteIndex siteIndexA, const AtomStereopermutator &stereopermutatorB, SiteIndex siteIndexB) const

bool	hasSameCompositeOrientation (const BondStereopermutator::Impl &other) const

boost::optional< unsigned >	indexOfPermutation () const

unsigned	numAssignments () const

unsigned	numStereopermutations () const

std::string	info () const

std::string	rankInfo () const

BondIndex	placement () const

auto	tie () const

Public Member Functions inherited from Scine::Molassembler::Temple::Crtp::LexicographicComparable< Impl >
constexpr bool	operator== (const LexicographicComparable &other) const

constexpr bool	operator!= (const LexicographicComparable &other) const

constexpr bool	operator< (const LexicographicComparable &other) const

constexpr bool	operator<= (const LexicographicComparable &other) const

constexpr bool	operator> (const LexicographicComparable &other) const

constexpr bool	operator>= (const LexicographicComparable &other) const

Static Public Member Functions
Static methods
static bool	cycleObviouslyInfeasible (const PrivateGraph &graph, const StereopermutatorList &stereopermutators, const AtomStereopermutator &firstStereopermutator, const AtomStereopermutator &secondStereopermutator, std::tuple< AtomIndex, AtomIndex, double > dihedral, const RankingInformation::Link &link)
	Check whether a cycle is obviously infeasible. More...

static std::vector< unsigned >	notObviouslyInfeasibleStereopermutations (const PrivateGraph &graph, const StereopermutatorList &stereopermutators, const Stereopermutations::Composite &composite)
	Check whether a cycle is obviously infeasible. More...

Static Public Member Functions inherited from Scine::Molassembler::Temple::Crtp::LexicographicComparable< Impl >
static constexpr const Impl &	derived (const LexicographicComparable &base)

Static Private Member Functions
static Stereopermutations::Stereopermutation::Occupation	makeOccupation_ (const RankingInformation::RankedSitesType &sitesRanking, const AtomStereopermutator::ShapeMap &shapeVertexMap)
	Yields abstract site characters at their shape positions.

static Stereopermutations::Composite	constructComposite_ (const StereopermutatorList &stereopermutators, BondIndex edge, Alignment alignment)

static Stereopermutations::Composite::OrientationState	makeOrientationState_ (const AtomStereopermutator &focalStereopermutator, const AtomStereopermutator::ShapeMap &focalShapeMap, const AtomStereopermutator &attachedStereopermutator)

Private Attributes
Stereopermutations::Composite	composite_

BondIndex	edge_
	Edge this stereopermutator is placed on.

std::vector< unsigned >	feasiblePermutations_
	List of indices into allPermutations of composite_ that are not obviously infeasible.

boost::optional< unsigned >	assignment_
	Index optional into feasiblePermutations_ of the current assignment.

Constructor & Destructor Documentation

Scine::Molassembler::BondStereopermutator::Impl::Impl	(	const AtomStereopermutator &	stereopermutatorA,
		const AtomStereopermutator &	stereopermutatorB,
		BondIndex	edge,
		Alignment	alignment
	)

Constructor for use of BondStereopermutator in isolation.

This constructor does not check whether stereopermutations are feasible

Scine::Molassembler::BondStereopermutator::Impl::Impl	(	const PrivateGraph &	graph,
		const StereopermutatorList &	stereopermutators,
		BondIndex	edge,
		Alignment	alignment
	)

Constructor for use of BondStereopermutator in a Molecule.

This constructor checks whether its stereopermutations are feasible!

Member Function Documentation

static bool Scine::Molassembler::BondStereopermutator::Impl::cycleObviouslyInfeasible	(	const PrivateGraph &	graph,
		const StereopermutatorList &	stereopermutators,
		const AtomStereopermutator &	firstStereopermutator,
		const AtomStereopermutator &	secondStereopermutator,
		std::tuple< AtomIndex, AtomIndex, double >	dihedral,
		const RankingInformation::Link &	link
	)

static

Check whether a cycle is obviously infeasible.

Complexity \(\Theta(1)\), but not instant, either

static std::vector<unsigned> Scine::Molassembler::BondStereopermutator::Impl::notObviouslyInfeasibleStereopermutations	(	const PrivateGraph &	graph,
		const StereopermutatorList &	stereopermutators,
		const Stereopermutations::Composite &	composite
	)

static

Check whether a cycle is obviously infeasible.

Complexity \(\Theta(1)\), but not instant, either

Field Documentation

Stereopermutations::Composite Scine::Molassembler::BondStereopermutator::Impl::composite_

private

Object representing union of both atom stereopermutators, yields abstract spatial arrangements

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

Molassembler/Stereopermutators/BondStereopermutatorImpl.h

Public Member Functions

Static Public Member Functions

Static Private Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Field Documentation