PointGroupElements.h File Reference

Point group symmetry elements. More...

#include "Molassembler/Shapes/PointGroups.h"
#include <Eigen/Core>
#include "boost/optional/optional_fwd.hpp"
#include "Molassembler/Temple/Preprocessor.h"
#include <vector>
#include <unordered_map>
#include <memory>

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

Namespaces
	Scine
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Shapes
	Symmetry definitions and properties.
	Scine::Molassembler::Shapes::Elements
	Namespace for classes and data of point group symmetry elements.

Typedefs
using	Scine::Molassembler::Shapes::Elements::ElementsList = std::vector< std::unique_ptr< SymmetryElement >>
	Heterogeneous list of symmetry elements.
using	Scine::Molassembler::Shapes::Elements::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	Scine::Molassembler::Shapes::Elements::operator* (const Rotation &rot, const Reflection &reflection)
Rotation	Scine::Molassembler::Shapes::Elements::operator* (const Reflection &reflection, const Rotation &rot)
PURITY_WEAK ElementsList	Scine::Molassembler::Shapes::Elements::symmetryElements (PointGroup group) noexcept
	Lists all symmetry elements for a point group. More...
PURITY_STRONG unsigned	Scine::Molassembler::Shapes::Elements::order (PointGroup group)
	Returns the number of symmetry elements in a point group.
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. More...

Detailed Description

Point group symmetry elements.

Copyright

This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details.