Represent abstract stereopermutation around atom center. More...

#include <Stereopermutation.h>

Inheritance diagram for Scine::Molassembler::Stereopermutations::Stereopermutation:

Public Types
Member types
using	CharacterOccupation = std::vector< char >
	Character occupations.

using	Link = std::pair< Shapes::Vertex, Shapes::Vertex >
	Type used to represent a link between shape vertices.

using	OrderedLinks = std::vector< Link >
	Unordered type, but kept ordered by member functions.

Public Member Functions
Special member functions
	Stereopermutation ()=delete
	Construct an Stereopermutation from a list of ligand characters and a list of bonded indices referencing the ligand characters. More...

	Stereopermutation (CharacterOccupation passCharacters, OrderedLinks passLinks={})
	Construct an Stereopermutation from a list of ligand characters and a list of bonded indices referencing the ligand characters. More...

Information
Stereopermutation	applyPermutation (const Shapes::Permutation &permutation) const
	Applies a shape vertex permutation. More...

std::map< char, std::vector < unsigned > >	getCharMap () const
	Gets a map of ligand symbol character to shape vertex positions.

std::string	toString () const
	A string for display.

Operators
auto	tie () const
	Yields members tied to tuple for crtp operator suppliers.

Public Member Functions inherited from Scine::Molassembler::Temple::Crtp::LexicographicComparable< Stereopermutation >
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 functions
static CharacterOccupation	permuteCharacters (const CharacterOccupation &characters, const Shapes::Permutation &permutation)
	Rotate characters. More...

static OrderedLinks	permuteLinks (const OrderedLinks &links, const Shapes::Permutation &permutation)
	Rotate links. More...

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

Data Fields
Member data
CharacterOccupation	characters
	Abstract representation of ranked substituents.

OrderedLinks	links
	Links between characters.

Detailed Description

Represent abstract stereopermutation around atom center.

This class represents a simplified model of a sterically unique assignment of a set of ligands to a stereocenter. It exists to uniquely identify the steric configuration at this stereocenter, and provides methods to assist a systematic generation of all possible configurations. It is generalized over a number of shapes which are encoded in a separate library.

Constructor & Destructor Documentation

Scine::Molassembler::Stereopermutations::Stereopermutation::Stereopermutation ( )

delete

Construct an Stereopermutation from a list of ligand characters and a list of bonded indices referencing the ligand characters.

Parameters

passCharacters	A vector of chars signifying abstract ligands.
passLinks	A vector of pairs. Describes which ligand characters are bonded to one another.

Scine::Molassembler::Stereopermutations::Stereopermutation::Stereopermutation	(	CharacterOccupation	passCharacters,
		OrderedLinks	passLinks = `{}`
	)

Construct an Stereopermutation from a list of ligand characters and a list of bonded indices referencing the ligand characters.

Parameters

passCharacters	A vector of chars signifying abstract ligands.
passLinks	A vector of pairs. Describes which ligand characters are bonded to one another.

Member Function Documentation

Stereopermutation Scine::Molassembler::Stereopermutations::Stereopermutation::applyPermutation ( const Shapes::Permutation & permutation ) const

Applies a shape vertex permutation.

Complexity \(O(N + L)\)

static CharacterOccupation Scine::Molassembler::Stereopermutations::Stereopermutation::permuteCharacters	(	const CharacterOccupation &	characters,
		const Shapes::Permutation &	permutation
	)

static

Rotate characters.

Complexity \(\Theta(N)\)

static OrderedLinks Scine::Molassembler::Stereopermutations::Stereopermutation::permuteLinks	(	const OrderedLinks &	links,
		const Shapes::Permutation &	permutation
	)

static

Rotate links.

Complexity \(\Theta(L)\), not linear in shape size since it is small and constant

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

Molassembler/Stereopermutation/Stereopermutation.h

Public Types

Public Member Functions

Static Public Member Functions

Data Fields

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation