Scine::Molassembler::Stereopermutations::Stereopermutation Class Reference

Represent abstract stereopermutation around atom center. More...

#include <Stereopermutation.h>

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

Public Types
Member types
using	Occupation = Temple::StrongIndexPermutation< Shapes::Vertex, Rank >
	Ranked site occupation.
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 ()=default
	Empty default-init (invalid state)
	Stereopermutation (Occupation passOccupation, OrderedLinks passLinks={})
	Construct an Stereopermutation from an occupation and a a list of bonded shape vertices. More...
Information
Stereopermutation	applyPermutation (const Shapes::Permutation &permutation) const
	Applies a shape vertex permutation. More...
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 Occupation	permuteOccupation (const Occupation &occupation, const Shapes::Permutation &permutation)
	Rotate characters. More...
static Occupation	occupationFromChars (const std::string &chars)
	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 &	derived (const LexicographicComparable &base)

Data Fields
Member data
Occupation	occupation
	Occupation of shape vertices by site rank.
OrderedLinks	links
	Links between shape vertices.

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	(	Occupation	passOccupation,
		OrderedLinks	passLinks = {}
	)

Construct an Stereopermutation from an occupation and a a list of bonded shape vertices.

Parameters

passOccupation	An occupation of shape vertices by site rankings
passLinks	A vector of shape vertex pairs denoting links

Member Function Documentation

Stereopermutation Scine::Molassembler::Stereopermutations::Stereopermutation::applyPermutation

(

const Shapes::Permutation &

permutation

)

const

Applies a shape vertex permutation.

Complexity \(O(N + L)\)

static Occupation Scine::Molassembler::Stereopermutations::Stereopermutation::occupationFromChars ( const std::string &  chars )

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

static Occupation Scine::Molassembler::Stereopermutations::Stereopermutation::permuteOccupation ( const Occupation &  occupation, const Shapes::Permutation &  permutation  )

static

Rotate characters.

Complexity \(\Theta(N)\)

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

• Molassembler/Stereopermutation/Stereopermutation.h