Data.h File Reference

Centralizes basic shape data in runtime types. More...

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

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Namespaces
	Scine::Molassembler
	Central library namespace.
	Scine::Molassembler::Shapes
	Symmetry definitions and properties.

Typedefs
using	Scine::Molassembler::Shapes::Vertex = Temple::StrongIndex< vertex_index_tag, unsigned >
	Index of a shape vertex.
using	Scine::Molassembler::Shapes::Permutation = std::vector< Vertex >
	Representation of a shape vertex permutation.
using	Scine::Molassembler::Shapes::RotationsList = std::vector< Permutation >
	The type to store shape rotations.
using	Scine::Molassembler::Shapes::AngleFunction = std::function< double(const Vertex, const Vertex) >
	Function returning angle between vertices. More...
using	Scine::Molassembler::Shapes::Tetrahedron = std::array< boost::optional< Vertex >, 4 >
	This is a four-vertex tetrahedron definition. More...
using	Scine::Molassembler::Shapes::TetrahedronList = std::vector< Tetrahedron >
using	Scine::Molassembler::Shapes::Coordinates = Eigen::Matrix< double, 3, Eigen::Dynamic >
	Representation of idealized shape coordinates (does not include centroid)

Functions
const std::string &	Scine::Molassembler::Shapes::name (Shape shape)
	Fetch the string name of a shape. More...
Shape	Scine::Molassembler::Shapes::nameFromString (const std::string &shapeNameString)
	Fetch the shape name from its string. More...
std::string	Scine::Molassembler::Shapes::spaceFreeName (Shape shape)
	Fetch a space-free string of a shape for file naming. More...
unsigned	Scine::Molassembler::Shapes::size (Shape shape)
	Fetch the number of vertices of a shape. More...
const RotationsList &	Scine::Molassembler::Shapes::rotations (Shape shape)
	Fetches a shape's list of rotations. More...
const Permutation &	Scine::Molassembler::Shapes::mirror (Shape shape)
	Fetches the mirror index mapping for a particular shape. More...
AngleFunction	Scine::Molassembler::Shapes::angleFunction (Shape shape)
	Gets a shape's angle function. More...
Coordinates	Scine::Molassembler::Shapes::coordinates (Shape shape)
	Fetch a shape's idealized coordiantes. More...
PointGroup	Scine::Molassembler::Shapes::pointGroup (Shape shape)
	Get a shape's point group. More...
unsigned	Scine::Molassembler::Shapes::nameIndex (Shape shape)
	Returns the index of a shape within allShapes. More...
const TetrahedronList &	Scine::Molassembler::Shapes::tetrahedra (Shape shape)
	Fetches the list of tetrahedra defined in a shape. More...
bool	Scine::Molassembler::Shapes::threeDimensional (Shape shape)
	Returns whether a shape is three dimensional. More...

Variables
constexpr std::array< Shape, nShapes >	Scine::Molassembler::Shapes::allShapes
	A list of all the enum class values. More...

Detailed Description

Centralizes basic shape data in runtime types.

Copyright

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

Central inclusion point of the library. Defines the main shape data and all accessors. Shapes are defined in a constexpr fashion and homogenized into a single container at compile-time, allowing both compile-time computation and universal accessibility at run-time.