State of a rigid molecule (COM position + orientation). More...

#include <crystal_energy.h>

Public Member Functions
Mat3	rotation_matrix () const
	Compute full orientation matrix in O(3) (det = parity).

Mat3	proper_rotation_matrix () const
	Compute proper SO(3) component (det = +1) from angle-axis.

Static Public Member Functions
static MoleculeState	from_rotation (const Vec3 &pos, const Mat3 &R)
	Create from rotation matrix (extracts parity + proper angle-axis part).

Public Attributes
Vec3	position = Vec3::Zero()
	COM position (Angstrom)

Vec3	angle_axis = Vec3::Zero()
	Proper rotation part as angle-axis (radians)

int	parity = 1
	Orientation parity (+1 proper, -1 improper)

Detailed Description

State of a rigid molecule (COM position + orientation).

Member Function Documentation

static MoleculeState occ::mults::MoleculeState::from_rotation	(	const Vec3 &	pos,
		const Mat3 &	R
	)

static

Create from rotation matrix (extracts parity + proper angle-axis part).

Mat3 occ::mults::MoleculeState::proper_rotation_matrix ( ) const

Compute proper SO(3) component (det = +1) from angle-axis.

Mat3 occ::mults::MoleculeState::rotation_matrix ( ) const

Compute full orientation matrix in O(3) (det = parity).

Vec3 occ::mults::MoleculeState::angle_axis = Vec3::Zero()

Proper rotation part as angle-axis (radians)

int occ::mults::MoleculeState::parity = 1

Orientation parity (+1 proper, -1 improper)

Vec3 occ::mults::MoleculeState::position = Vec3::Zero()

COM position (Angstrom)

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