Class SBDTypeUnitCell#

This class is used to represent a unit cell. More...

#include "SBDTypeUnitCell.hpp"

Public Types#

Type	Name
enum	ShapeType Available unit cell shape types.

Public Functions#

Type	Name
	SBDTypeUnitCell () Constructs an infinite unit cell.
	SBDTypeUnitCell (const SBQuantity::length & length, SBDTypeUnitCell::ShapeType shapeType=SBDTypeUnitCell::ShapeType::Cubic) Constructs a cubic, rhombic dodecahedral, or truncated octahedral box with the box length `length` .
	SBDTypeUnitCell (const SBLength3 & lengths) Constructs an orthorhombic unit cell with the box size `lengths` .
	SBDTypeUnitCell (const SBLength3 & lengths, const SBVector3 & angles) Constructs a triclinic unit cell with the box size `length` and angles`angles` (in degrees)
	SBDTypeUnitCell (const SBQuantity::length & a, const SBQuantity::length & b, const SBQuantity::length & c, const SBQuantity::degree & alpha, const SBQuantity::degree & beta, const SBQuantity::degree & gamma) Constructs a triclinic unit cell with the box size and angles (in degrees)
	SBDTypeUnitCell (const SBLength3 & vectorA, const SBLength3 & vectorB, const SBLength3 & vectorC) Constructs a unit cell based on 3 vectors `vectorA` ,`vectorB` ,`vectorC` .
	SBDTypeUnitCell (const SBMatrix33 & matrix) Constructs a unit cell based on the matrix `matrix` (triclinic vectors)
bool	checkTriclinicConditions (std::string & error) const Returns `true` if the box described by the unit cell satisfies a set of triclinic box conditions.
const SBVector3 &	getAngles () const Returns the angles of the unit cell.
SBPosition3	getCenterOfTriclinicCell () const Returns the center of the triclinic unit cell.
SBInverseLength3	getInverseLengths () const Returns the inverse lengths of the unit cell.
const SBLength3 &	getLengths () const Returns the lengths of the unit cell.
const SBMatrix33 &	getMatrix () const Returns the matrix of the unit cell.
const SBPosition3 &	getOrigin () const Returns the origin of the unit cell.
SBDTypeUnitCell::ShapeType	getShapeType () const Returns the unit cell's shape type.
std::string	getShapeTypeString () const Returns the name of the unit cell's shape type.
SBQuantity::cubicLength	getVolume () const Returns the volume of the unit cell.
virtual bool	isSerializable () const Returns `true` __
bool	operator!= (const SBDTypeUnitCell & unitCell) Returns `true` if this unit cell is not equal to unit cell`unitCell` (component-wise)
SBDTypeUnitCell &	operator= (const SBDTypeUnitCell & unitCell) Assignment operator.
bool	operator== (const SBDTypeUnitCell & unitCell) Returns `true` if this unit cell is equal to unit cell`unitCell` (component-wise)
virtual void	print () const Prints the unit cell.
virtual void	serialize (SBCSerializer * serializer, const SBVersionNumber & sdkVersionNumber=SB_SDK_VERSION_NUMBER) const Serializes the color.
void	setOrigin (const SBPosition3 & origin) Sets the origin of the unit cell.
void	setShapeType (SBDTypeUnitCell::ShapeType shapeType) Sets the unit cell's shape type to `shapeType` .
virtual void	unserialize (SBCSerializer * serializer, const SBVersionNumber & sdkVersionNumber=SB_SDK_VERSION_NUMBER) Unserializes the color.
	~SBDTypeUnitCell () Destructor.

Public Static Functions#

Type	Name
bool	checkTriclinicConditions (const SBMatrix33 & matrix, std::string & error) Returns `true` if the box described by the matrix`matrix` satisfies a set of triclinic box conditions.
SBVector3	getAngles (const SBMatrix33 & matrix) Returns box angles based on the matrix `matrix` .
SBLength3	getLengths (const SBMatrix33 & matrix) Returns box length based on the matrix `matrix` .
SBMatrix33	getMatrix (const SBLength3 & lengths, const SBVector3 & angles) Returns box matrix based on length `lengths` and angles`angles` .
SBDTypeUnitCell::ShapeType	getShapeType (const SBMatrix33 & matrix) Returns the unit cell's shape type based on the box matrix `matrix` .
std::string	getShapeTypeString (SBDTypeUnitCell::ShapeType shapeType) Returns the name of the unit cell's shape type `shapeType` .

Protected Attributes#

Type	Name
SBVector3	angles The angles, in degrees, of the unit cell between the box vectors (bc, ac, ab)
SBLength3	lengths The lengths of the unit cell - the box vector lengths (a, b, c)
SBMatrix33	matrix The unit cell matrix.
SBPosition3	origin The origin of the unit cell, by default it is (0, 0, 0)
ShapeType	shapeType The type of the unit cell shape.

Detailed Description#

Short name: SBUnitCell

See also: SAMSON's unit system

Public Types Documentation#

enum ShapeType#

Available unit cell shape types.

enum SBDTypeUnitCell::ShapeType {
    Undefined = 0,
    Infinite = 0,
    Cubic = 1,
    Orthorhombic = 2,
    Triclinic = 3,
    Dodecahedron = 4,
    RhombicDodecahedron = 4,
    Octahedron = 5,
    TruncatedOctahedron = 5
};

Public Functions Documentation#

function SBDTypeUnitCell [1/7]#

Constructs an infinite unit cell.

SBDTypeUnitCell::SBDTypeUnitCell ()

function SBDTypeUnitCell [2/7]#

Constructs a cubic, rhombic dodecahedral, or truncated octahedral box with the box length length .

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBQuantity::length & length,
    SBDTypeUnitCell::ShapeType shapeType=SBDTypeUnitCell::ShapeType::Cubic
)

function SBDTypeUnitCell [3/7]#

Constructs an orthorhombic unit cell with the box size lengths .

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBLength3 & lengths
)

function SBDTypeUnitCell [4/7]#

Constructs a triclinic unit cell with the box size length and anglesangles (in degrees)

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBLength3 & lengths,
    const SBVector3 & angles
)

function SBDTypeUnitCell [5/7]#

Constructs a triclinic unit cell with the box size and angles (in degrees)

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBQuantity::length & a,
    const SBQuantity::length & b,
    const SBQuantity::length & c,
    const SBQuantity::degree & alpha,
    const SBQuantity::degree & beta,
    const SBQuantity::degree & gamma
)

function SBDTypeUnitCell [6/7]#

Constructs a unit cell based on 3 vectors vectorA ,vectorB ,vectorC .

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBLength3 & vectorA,
    const SBLength3 & vectorB,
    const SBLength3 & vectorC
)

function SBDTypeUnitCell [7/7]#

Constructs a unit cell based on the matrix matrix (triclinic vectors)

SBDTypeUnitCell::SBDTypeUnitCell (
    const SBMatrix33 & matrix
)

function checkTriclinicConditions [1/2]#

Returns true if the box described by the unit cell satisfies a set of triclinic box conditions.

bool SBDTypeUnitCell::checkTriclinicConditions (
    std::string & error
) const

This function returns whether the box satisfies the set of triclinic box conditions:

the matrix should be upper-diagonal
the diagonal elements should be positive
the box should not be too skewed: |b_x| > a_x/2 or |c_x| > a_x/2 or |c_y| > b_y/2

Fills in error with a message in case if the matrix does not satisfy the triclinic conditions.

function getAngles [1/2]#

Returns the angles of the unit cell.

const SBVector3 & SBDTypeUnitCell::getAngles () const

function getCenterOfTriclinicCell#

Returns the center of the triclinic unit cell.

SBPosition3 SBDTypeUnitCell::getCenterOfTriclinicCell () const

function getInverseLengths#

Returns the inverse lengths of the unit cell.

SBInverseLength3 SBDTypeUnitCell::getInverseLengths () const

function getLengths [1/2]#

Returns the lengths of the unit cell.

const SBLength3 & SBDTypeUnitCell::getLengths () const

function getMatrix [1/2]#

Returns the matrix of the unit cell.

const SBMatrix33 & SBDTypeUnitCell::getMatrix () const

function getOrigin#

Returns the origin of the unit cell.

const SBPosition3 & SBDTypeUnitCell::getOrigin () const

function getShapeType [1/2]#

Returns the unit cell's shape type.

SBDTypeUnitCell::ShapeType SBDTypeUnitCell::getShapeType () const

function getShapeTypeString [1/2]#

Returns the name of the unit cell's shape type.

std::string SBDTypeUnitCell::getShapeTypeString () const

function getVolume#

Returns the volume of the unit cell.

SBQuantity::cubicLength SBDTypeUnitCell::getVolume () const

The volume is computed as the matrix trace product. Returns zero for infinite and undefined boxes.

function isSerializable#

Returns true __

virtual bool SBDTypeUnitCell::isSerializable () const

function operator!=#

Returns true if this unit cell is not equal to unit cellunitCell (component-wise)

bool SBDTypeUnitCell::operator!= (
    const SBDTypeUnitCell & unitCell
)

function operator=#

Assignment operator.

SBDTypeUnitCell & SBDTypeUnitCell::operator= (
    const SBDTypeUnitCell & unitCell
)

function operator==#

Returns true if this unit cell is equal to unit cellunitCell (component-wise)

bool SBDTypeUnitCell::operator== (
    const SBDTypeUnitCell & unitCell
)

function print#

Prints the unit cell.

virtual void SBDTypeUnitCell::print () const

function serialize#

Serializes the color.

virtual void SBDTypeUnitCell::serialize (
    SBCSerializer * serializer,
    const SBVersionNumber & sdkVersionNumber=SB_SDK_VERSION_NUMBER
) const

function setOrigin#

Sets the origin of the unit cell.

void SBDTypeUnitCell::setOrigin (
    const SBPosition3 & origin
)

function setShapeType#

Sets the unit cell's shape type to shapeType .

void SBDTypeUnitCell::setShapeType (
    SBDTypeUnitCell::ShapeType shapeType
)

function unserialize#

Unserializes the color.

virtual void SBDTypeUnitCell::unserialize (
    SBCSerializer * serializer,
    const SBVersionNumber & sdkVersionNumber=SB_SDK_VERSION_NUMBER
)

function ~SBDTypeUnitCell#

Destructor.

SBDTypeUnitCell::~SBDTypeUnitCell ()

Public Static Functions Documentation#

function checkTriclinicConditions [2/2]#

Returns true if the box described by the matrixmatrix satisfies a set of triclinic box conditions.

static bool SBDTypeUnitCell::checkTriclinicConditions (
    const SBMatrix33 & matrix,
    std::string & error
)

This function returns whether the box described by the matrix satisfies the set of triclinic box conditions:

the matrix should be upper-diagonal
the diagonal elements should be positive
the box should not be too skewed: |b_x| > a_x/2 or |c_x| > a_x/2 or |c_y| > b_y/2

Fills in error with a message in case if the matrix does not satisfy the triclinic conditions.

function getAngles [2/2]#

Returns box angles based on the matrix matrix .

static SBVector3 SBDTypeUnitCell::getAngles (
    const SBMatrix33 & matrix
)

function getLengths [2/2]#

Returns box length based on the matrix matrix .

static SBLength3 SBDTypeUnitCell::getLengths (
    const SBMatrix33 & matrix
)

function getMatrix [2/2]#

Returns box matrix based on length lengths and anglesangles .

static SBMatrix33 SBDTypeUnitCell::getMatrix (
    const SBLength3 & lengths,
    const SBVector3 & angles
)

function getShapeType [2/2]#

Returns the unit cell's shape type based on the box matrix matrix .

static SBDTypeUnitCell::ShapeType SBDTypeUnitCell::getShapeType (
    const SBMatrix33 & matrix
)

function getShapeTypeString [2/2]#

Returns the name of the unit cell's shape type shapeType .

static std::string SBDTypeUnitCell::getShapeTypeString (
    SBDTypeUnitCell::ShapeType shapeType
)

Protected Attributes Documentation#

variable angles#

The angles, in degrees, of the unit cell between the box vectors (bc, ac, ab)

SBVector3 SBDTypeUnitCell::angles;

variable lengths#

The lengths of the unit cell - the box vector lengths (a, b, c)

SBLength3 SBDTypeUnitCell::lengths;

variable matrix#

The unit cell matrix.

SBMatrix33 SBDTypeUnitCell::matrix;

variable origin#

The origin of the unit cell, by default it is (0, 0, 0)

SBPosition3 SBDTypeUnitCell::origin;

variable shapeType#

The type of the unit cell shape.

ShapeType SBDTypeUnitCell::shapeType;