Scine::Molassembler::Shapes::Elements Namespace Reference

Namespace for classes and data of point group symmetry elements. More...

Data Structures
struct	SymmetryElement
	Base class for symmetry elements. More...
struct	Identity
	E symmetry element. More...
struct	Inversion
	i symmetry element More...
struct	Rotation
	Abstraction of Cn and Sn symmetry elements. More...
struct	Reflection
	Reflection by a plane symmetry element. More...
struct	ElementGrouping

Typedefs
using	ElementsList = std::vector< std::unique_ptr< SymmetryElement >>
	Heterogeneous list of symmetry elements.
using	NpGroupingsMapType = std::unordered_map< unsigned, std::vector< ElementGrouping >, std::hash< unsigned >, std::equal_to<>, Eigen::aligned_allocator< std::pair< const unsigned, std::vector< ElementGrouping >>> >

Functions
Rotation	operator* (const Rotation &rot, const Reflection &reflection)
Rotation	operator* (const Reflection &reflection, const Rotation &rot)
PURITY_WEAK ElementsList	symmetryElements (PointGroup group) noexcept
	Lists all symmetry elements for a point group. More...
PURITY_STRONG unsigned	order (PointGroup group)
	Returns the number of symmetry elements in a point group.
NpGroupingsMapType	npGroupings (const ElementsList &elements)
	Generate all groupings of symmetry elements for those points in space for which some symmetry elements have the same effect. More...

Detailed Description

Namespace for classes and data of point group symmetry elements.

Typedef Documentation

using Scine::Molassembler::Shapes::Elements::NpGroupingsMapType = typedef std::unordered_map< unsigned, std::vector<ElementGrouping>, std::hash<unsigned>, std::equal_to<>, Eigen::aligned_allocator<std::pair<const unsigned, std::vector<ElementGrouping>>> >

Map from number of points to element groups, including the probe point E.g. there is a grouping of symmetry elements for four points in Td (G = 24) So the resulting map can be indexed with four to get the symmetry element groups.

Function Documentation

NpGroupingsMapType Scine::Molassembler::Shapes::Elements::npGroupings

(

const ElementsList &

elements

)

Generate all groupings of symmetry elements for those points in space for which some symmetry elements have the same effect.

Parameters

elements

Symmetry elements list

Returns

Groups of symmetry elements

PURITY_WEAK ElementsList Scine::Molassembler::Shapes::Elements::symmetryElements ( PointGroup  group )

noexcept

Lists all symmetry elements for a point group.

Parameters

group

Point group for which to enumerate symmetry elements

Note

Yields an empty list of elements for invalid group values.

Warning

Cinfv and Dinfh return the elements for C8v and D8h, respectively.

Ih and I are not implemented yet. Will assert in Debug and yield a single-element list in Release.

Returns

a list of symmetry elements