occ::core::SymOp Struct Reference

Structure/utility class for a point group symmetry operation. More...

#include <point_group.h>

Public Member Functions
	SymOp ()
	Default constructor - the identity/neutral Symop.
	SymOp (const Mat3 &rotation, const Vec3 &translation)
	Create a SymOp from a rotation matrix and a translation.
	SymOp (const Mat4 &transformation)
	Create a SymOp from a heterogeneous transformation matrix.
Mat3N	apply (Mat3NConstRef coordinates) const
	Apply this symmetry operation to a block of coordinates.
const auto	rotation () const
	Get the rotation matrix part of this SymOp.
const auto	translation () const
	Get the translation vector part of this SymOp.

Static Public Member Functions
static SymOp	from_rotation_vector (const Vec3 &vector, const Vec3 &origin=Vec3::Zero())
	Create a SymOp object from a rotation vector and optional origin.
static SymOp	from_axis_angle (const Vec3 &vector, double angle, const Vec3 &origin=Vec3::Zero())
	Create a SymOp object from a rotation axis, angle and optional origin.
static SymOp	reflection (const Vec3 &normal, const Vec3 &origin=Vec3::Zero())
	Create a SymOp object representing a reflection from a given normal vector.
static SymOp	rotoreflection (const Vec3 &vector, double angle, const Vec3 &origin=Vec3::Zero())
	Create a SymOp object representing a combined rotation and reflection from a rotation axis, angle and optional origin.
static SymOp	inversion ()
	The inversion symop i.e.
static SymOp	identity ()
	The identity symop about the origin i.e.

Public Attributes
occ::Mat4	transformation
	The underlying data for the transform/symmetry operation.

Detailed Description

Structure/utility class for a point group symmetry operation.

Constructor & Destructor Documentation

SymOp() [1/3]

occ::core::SymOp::SymOp

(

)

Default constructor - the identity/neutral Symop.

SymOp() [2/3]

occ::core::SymOp::SymOp	(	const Mat3 &	rotation,
		const Vec3 &	translation
	)

Create a SymOp from a rotation matrix and a translation.

Parameters

rotation	a Mat3 representing a rotation matrix.
translation	a Vec3 representing the translation (Angstroms)

Warning

the rotation matrix is not checked to be a valid rotation.

SymOp() [3/3]

occ::core::SymOp::SymOp

(

const Mat4 &

transformation

)

Create a SymOp from a heterogeneous transformation matrix.

Parameters

transformation

a Mat4 representing a transformation matrix

Warning

the transformation matrix is not checked to be a valid affine transformation.

Member Function Documentation

apply()

Mat3N occ::core::SymOp::apply

(

Mat3NConstRef

coordinates

)

const

Apply this symmetry operation to a block of coordinates.

Parameters

coordinates

an Eigen reference to a block of 3xN coordinates, assumed to be in Angstroms.

Returns

a new 3xN matrix of transformed coordinates

from_axis_angle()

static SymOp occ::core::SymOp::from_axis_angle ( const Vec3 &  vector, double  angle, const Vec3 &  origin = Vec3::Zero()  )

static

Create a SymOp object from a rotation axis, angle and optional origin.

Parameters

vector	a rotation vector corresponding to a unit vector which corresponds to the axis of rotation
angle	the magnitude of the rotation in radians.
origin	the position of the origin, in Angstroms. Default is the zero vector.

Returns

the newly constructed SymOp object

See also SymOp::from_rotation_vector.

from_rotation_vector()

static SymOp occ::core::SymOp::from_rotation_vector ( const Vec3 &  vector, const Vec3 &  origin = Vec3::Zero()  )

static

Create a SymOp object from a rotation vector and optional origin.

Parameters

vector	a rotation vector corresponding to a unit vector which corresponds to the axis of rotation, whose norm will be the magnitude of the rotation in radians.
origin	the position of the origin, in Angstroms. Default is the zero vector.

Returns

the newly constructed SymOp object

See also SymOp::from_axis_angle.

identity()

static SymOp occ::core::SymOp::identity ( )

static

The identity symop about the origin i.e.

I

Returns

the newly constructed SymOp object representing an identity operation.

inversion()

static SymOp occ::core::SymOp::inversion ( )

static

The inversion symop i.e.

-I

Returns

the newly constructed SymOp object representing an inversion.

reflection()

static SymOp occ::core::SymOp::reflection ( const Vec3 &  normal, const Vec3 &  origin = Vec3::Zero()  )

static

Create a SymOp object representing a reflection from a given normal vector.

Parameters

normal	a vector corresponding to the normal for the plane of reflection. Will be normalized/converted to a unit vector internally.
origin	the position of the origin, in Angstroms. Default is the zero vector.

Returns

the newly constructed SymOp object

rotation()

const auto occ::core::SymOp::rotation ( ) const

inline

Get the rotation matrix part of this SymOp.

Returns

the 3x3 block of the stored heterogeneous matrix corresponding to the rotation matrix.

rotoreflection()

static SymOp occ::core::SymOp::rotoreflection ( const Vec3 &  vector, double  angle, const Vec3 &  origin = Vec3::Zero()  )

static

Create a SymOp object representing a combined rotation and reflection from a rotation axis, angle and optional origin.

Parameters

vector	a vector corresponding to the normal for the plane of reflection, and the axis of rotation. Will be normalized/converted to a unit vector internally.
angle	the magnitude of the rotation in radians.
origin	the position of the origin, in Angstroms. Default is the zero vector.

Returns

the newly constructed SymOp object

translation()

const auto occ::core::SymOp::translation ( ) const

inline

Get the translation vector part of this SymOp.

Returns

the 3x1 block of the stored heterogeneous matrix corresponding to the translation vector.

Member Data Documentation

transformation

occ::Mat4 occ::core::SymOp::transformation

The underlying data for the transform/symmetry operation.

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

• /home/runner/work/occ/occ/include/occ/core/point_group.h