Defines basic types widely shared across the project. More...

#include "Molassembler/Export.h"
#include <cstddef>
#include <type_traits>

Include dependency graph for Types.h:

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Data Structures
struct	Scine::Molassembler::BondIndex
	Type used to refer to particular bonds. Orders first < second. More...

Typedefs
using	Scine::Molassembler::AtomIndex = std::size_t
	Unsigned integer atom index type. Used to refer to particular atoms.

Enumerations
enum	Scine::Molassembler::BondType : unsigned { Single, Double, Triple, Quadruple, Quintuple, Sextuple, Scine::Molassembler::BondType::Eta }
	Discrete bond type numeration. More...

enum	Scine::Molassembler::LengthUnit { Bohr, Angstrom }
	Length units.

enum	Scine::Molassembler::AtomEnvironmentComponents : unsigned { Connectivity = 0, ElementTypes = (1 << 0), BondOrders = (1 << 1), Shapes = (1 << 2), Stereopermutations = (1 << 3), All = ElementTypes \| BondOrders \| Shapes \| Stereopermutations }
	For bitmasks grouping components of immediate atom environments. More...

Functions
std::size_t	Scine::Molassembler::hash_value (const BondIndex &bond)
	Hash for BondIndex so it can be used as a key type in unordered containers. More...

constexpr bool	operator& (const Scine::Molassembler::AtomEnvironmentComponents a, const Scine::Molassembler::AtomEnvironmentComponents b)
	Test whether two atom environment bitmasks share components. More...

constexpr Scine::Molassembler::AtomEnvironmentComponents	operator\| (const Scine::Molassembler::AtomEnvironmentComponents a, const Scine::Molassembler::AtomEnvironmentComponents b)
	Compose an atom environment components bitmask from parts.

Variables
constexpr unsigned	Scine::Molassembler::nBondTypes = 7
	Number of distinct bond types present in the library.

Detailed Description

Defines basic types widely shared across the project.

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.

Function Documentation

constexpr bool operator&	(	const Scine::Molassembler::AtomEnvironmentComponents	a,
		const Scine::Molassembler::AtomEnvironmentComponents	b
	)

inline

Test whether two atom environment bitmasks share components.