Public Member Functions
	Molecule () noexcept=default
	Default constructor for the Molecule struct.

	Molecule (double3 centerOfMassPosition, simd_quatd orientation)
	Constructs a Molecule with specified center of mass position and orientation.

	Molecule (double3 centerOfMassPosition, simd_quatd orientation, double mass, std::size_t componentId, std::size_t numberOfAtoms)

std::string	repr () const

Public Attributes
double3	centerOfMassPosition
	The center of mass position of the molecule in 3D space.

double3	velocity
	The velocity of the molecule.

double3	gradient
	The gradient (force) acting on the molecule.

simd_quatd	orientation
	The orientation of the molecule represented as a quaternion.

simd_quatd	orientationMomentum
	The angular momentum of the molecule's orientation.

simd_quatd	orientationGradient
	The gradient (torque) acting on the molecule's orientation.

double	mass
	Molecular mass.

double	invMass
	1/mass to save on computing (and set correct size)

double	padding1

double	padding2

std::size_t	atomIndex
	Pointing to the index in the list of atoms.

std::size_t	numberOfAtoms
	Number of subatoms in this molecule.

std::size_t	componentId
	Pointing to the index in the components list.

std::size_t	padding3

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const Molecule &molecule)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, Molecule &molecule)

void	to_json (nlohmann::json &, const Molecule &)

void	from_json (const nlohmann::json &, Molecule &)

Constructor & Destructor Documentation

◆ Molecule() [1/2]

Molecule::Molecule ( )

defaultnoexcept

Default constructor for the Molecule struct.

Initializes a Molecule object with default values.

inline

Constructs a Molecule with specified center of mass position and orientation.

Initializes a Molecule with the provided center of mass position and orientation. Other members are initialized to zero.

Parameters

centerOfMassPosition	The initial center of mass position of the molecule.
orientation	The initial orientation of the molecule represented as a quaternion.

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