Class to implement UB matrix. More...

#include <Geometry/Crystal/OrientedLattice.h>

Inheritance diagram for Mantid::Geometry::OrientedLattice:

Public Member Functions
const Kernel::DblMatrix &	getModUB () const

const Kernel::DblMatrix &	getU () const
	Get the U matrix. More...

const Kernel::DblMatrix &	getUB () const
	Get the UB matrix. More...

Kernel::V3D	getuVector () const
	gets a vector along beam direction when goniometers are at 0. More...

Kernel::V3D	getvVector () const
	gets a vector in the horizontal plane, perpendicular to the beam direction when goniometers are at 0. More...

Kernel::V3D	hklFromQ (const Kernel::V3D &Q) const
	Return hkl from the Q-sample coordinates. More...

void	loadNexus (::NeXus::File *file, const std::string &group)
	Load the lattice to from an open NeXus file. More...

bool	operator!= (const OrientedLattice &other) const

bool	operator== (const OrientedLattice &other) const

	OrientedLattice (const double _a, const double _b, const double _c, const double _alpha, const double _beta, const double _gamma, const Kernel::DblMatrix &Umatrix=Kernel::DblMatrix(3, 3, true), const int angleunit=angDegrees)
	Constructor. More...

	OrientedLattice (const double _a, const double _b, const double _c, const Kernel::DblMatrix &Umatrix=Kernel::DblMatrix(3, 3, true))
	Constructor. More...

	OrientedLattice (const Kernel::DblMatrix &Umatrix=Kernel::DblMatrix(3, 3, true))
	Default constructor. More...

	OrientedLattice (const UnitCell &uc, const Kernel::DblMatrix &Umatrix=Kernel::DblMatrix(3, 3, true))
	UnitCell constructor. More...

Kernel::V3D	qFromHKL (const Kernel::V3D &hkl) const
	Return Q-sample coordinates from hkl. More...

void	saveNexus (::NeXus::File *file, const std::string &group) const
	Save the lattice to an open NeXus file. More...

void	setModUB (const Kernel::DblMatrix &newModUB)
	Sets the Modulation UB matrix. More...

void	setU (const Kernel::DblMatrix &newU, const bool force=true)
	Sets the U matrix. More...

void	setUB (const Kernel::DblMatrix &newUB)
	Sets the UB matrix and recalculates lattice parameters. More...

const Kernel::DblMatrix &	setUFromVectors (const Kernel::V3D &u, const Kernel::V3D &v)
	Create the U matrix from two vectors. More...

Public Member Functions inherited from Mantid::Geometry::UnitCell
double	a () const
	Get lattice parameter. More...

double	a (int nd) const
	Get lattice parameter a1-a3 as function of index (0-2) More...

double	a1 () const
	Get lattice parameter. More...

double	a2 () const
	Get lattice parameter. More...

double	a3 () const
	Get lattice parameter. More...

double	alpha () const
	Get lattice parameter. More...

double	alpha1 () const
	Get lattice parameter. More...

double	alpha2 () const
	Get lattice parameter. More...

double	alpha3 () const
	Get lattice parameter. More...

double	alphastar () const
	Get reciprocal lattice parameter. More...

double	astar () const
	Get reciprocal lattice parameter. More...

double	b () const
	Get lattice parameter. More...

double	b1 () const
	Get reciprocal lattice parameter. More...

double	b2 () const
	Get reciprocal lattice parameter. More...

double	b3 () const
	Get reciprocal lattice parameter. More...

double	beta () const
	Get lattice parameter. More...

double	beta1 () const
	Get reciprocal lattice parameter. More...

double	beta2 () const
	Get reciprocal lattice parameter. More...

double	beta3 () const
	Get reciprocal lattice parameter. More...

double	betastar () const
	Get reciprocal lattice parameter. More...

double	bstar () const
	Get reciprocal lattice parameter. More...

double	c () const
	Get lattice parameter. More...

double	cstar () const
	Get reciprocal lattice parameter. More...

double	d (const Kernel::V3D &hkl) const
	Return d-spacing ( $ \mbox{ \AA } $) for a given h,k,l coordinate. More...

double	d (double h, double k, double l) const
	Return d-spacing ( $ \mbox{ \AA } $) for a given h,k,l coordinate. More...

double	dstar (const Kernel::V3D &hkl) const
	Return d*=1/d ( $ \mbox{ \AA }^{-1} $) for a given h,k,l coordinate. More...

double	dstar (double h, double k, double l) const
	Return d*=1/d ( $ \mbox{ \AA }^{-1} $) for a given h,k,l coordinate. More...

double	errora () const
	Get lattice parameter error. More...

double	erroralpha (const int angleunit=angDegrees) const
	Get lattice parameter error. More...

double	errorb () const
	Get lattice parameter error. More...

double	errorbeta (const int angleunit=angDegrees) const
	Get lattice parameter error. More...

double	errorc () const
	Get lattice parameter error. More...

double	errorgamma (const int angleunit=angDegrees) const
	Get lattice parameter error. More...

double	errorvolume () const
	Get lattice parameter error. More...

double	gamma () const
	Get lattice parameter. More...

double	gammastar () const
	Get reciprocal lattice parameter. More...

const Kernel::DblMatrix &	getB () const
	Get the B-matrix. More...

const Kernel::DblMatrix &	getBinv () const
	Get the inverse of the B-matrix. More...

bool	getCrossTerm () const
	Get cross term boolean. More...

double	getdh (int j) const
	Get modulation vectors for satellites. More...

double	getdherr (int j) const
	Get error of modulation vectors for satellites. More...

double	getdk (int j) const
	Get modulation vectors for satellites. More...

double	getdkerr (int j) const
	Get error of modulation vectors for satellites. More...

double	getdl (int j) const
	Get modulation vectors for satellites. More...

double	getdlerr (int j) const
	Get error of modulation vectors for satellites. More...

const Kernel::DblMatrix &	getG () const
	Get the metric tensor. More...

const Kernel::DblMatrix &	getGstar () const
	Get the reciprocal metric tensor. More...

int	getMaxOrder () const
	Get max order. More...

const Kernel::DblMatrix &	getModHKL () const
	Get modulation vectors for satellites. More...

const Kernel::V3D	getModVec (int j) const
	Get modulation vectors for satellites. More...

const Kernel::V3D	getVecErr (int j) const
	Get errors for modulation vectors for satellites. More...

bool	operator!= (const UnitCell &other) const

bool	operator== (const UnitCell &other) const

virtual void	recalculateFromGstar (const Kernel::Matrix< double > &NewGstar)
	Recalculate lattice from reciprocal metric tensor (Gstar=transpose(UB)*UB) More...

double	recAngle (double h1, double k1, double l1, double h2, double k2, double l2, const int angleunit=angDegrees) const
	Calculate the angle in degrees or radians between two reciprocal vectors (h1,k1,l1) and (h2,k2,l2) More...

double	recVolume () const
	Volume of the reciprocal lattice. More...

void	set (double _a, double _b, double _c, double _alpha, double _beta, double _gamma, const int angleunit=angDegrees)
	Set lattice parameters. More...

void	seta (double _a)
	Set lattice parameter. More...

void	setalpha (double _alpha, const int angleunit=angDegrees)
	Set lattice parameter. More...

void	setb (double _b)
	Set lattice parameter. More...

void	setbeta (double _beta, const int angleunit=angDegrees)
	Set lattice parameter. More...

void	setc (double _c)
	Set lattice parameter. More...

void	setCrossTerm (bool CT)
	Set modulation vectors for satellites. More...

void	setError (double _aerr, double _berr, double _cerr, double _alphaerr, double _betaerr, double _gammaerr, const int angleunit=angDegrees)
	Set lattice parameter errors. More...

void	setErrora (double _aerr)
	Set lattice parameter error. More...

void	setErroralpha (double _alphaerr, const int angleunit=angDegrees)
	Set lattice parameter error. More...

void	setErrorb (double _berr)
	Set lattice parameter error. More...

void	setErrorbeta (double _betaerr, const int angleunit=angDegrees)
	Set lattice parameter error. More...

void	setErrorc (double _cerr)
	Set lattice parameter error. More...

void	setErrorgamma (double _gammaerr, const int angleunit=angDegrees)
	Set lattice parameter error. More...

void	setErrorModHKL (const Kernel::DblMatrix &newErrorModHKL)
	Set modulation vectors for satellites. More...

void	setErrorModHKL (double _dh1err, double _dk1err, double _dl1err, double _dh2err, double _dk2err, double _dl2err, double _dh3err, double _dk3err, double _dl3err)
	Set modulation vectors for satellites. More...

void	setgamma (double _gamma, const int angleunit=angDegrees)
	Set lattice parameter. More...

void	setMaxOrder (int MaxO)
	Set modulation vectors for satellites. More...

void	setModerr (int i, double _dherr, double _dkerr, double _dlerr)
	Set modulation vectors for satellites. More...

void	setModerr1 (double _dh1err, double _dk1err, double _dl1err)
	Set modulation vectors for satellites. More...

void	setModerr2 (double _dh2err, double _dk2err, double _dl2err)
	Set modulation vectors for satellites. More...

void	setModerr3 (double _dh3err, double _dk3err, double _dl3err)
	Set modulation vectors for satellites. More...

void	setModHKL (const Kernel::DblMatrix &newModHKL)
	Set modulation vectors for satellites. More...

void	setModHKL (double _dh1, double _dk1, double _dl1, double _dh2, double _dk2, double _dl2, double _dh3, double _dk3, double _dl3)
	Set modulation vectors for satellites. More...

void	setModVec1 (const Kernel::V3D &newModVec)
	Set modulation vectors for satellites. More...

void	setModVec1 (double _dh1, double _dk1, double _dl1)
	Set modulation vectors for satellites. More...

void	setModVec2 (const Kernel::V3D &newModVec)
	Set modulation vectors for satellites. More...

void	setModVec2 (double _dh2, double _dk2, double _dl2)
	Set modulation vectors for satellites. More...

void	setModVec3 (const Kernel::V3D &newModVec)
	Set modulation vectors for satellites. More...

void	setModVec3 (double _dh3, double _dk3, double _dl3)
	Set modulation vectors for satellites. More...

	UnitCell ()
	Default constructor. More...

	UnitCell (const double _a, const double _b, const double _c)
	Constructor. More...

	UnitCell (const double _a, const double _b, const double _c, const double _alpha, const double _beta, const double _gamma, const int angleunit=angDegrees)
	Constructor. More...

double	volume () const
	Volume of the direct unit-cell. More...

virtual	~UnitCell ()=default

Static Public Member Functions
static bool	GetABC (const Kernel::DblMatrix &UB, Kernel::V3D &a_dir, Kernel::V3D &b_dir, Kernel::V3D &c_dir)
	Get the real space edge vectors a, b, c corresponding to the UB matrix. More...

static bool	GetUB (Kernel::DblMatrix &UB, const Kernel::V3D &a_dir, const Kernel::V3D &b_dir, const Kernel::V3D &c_dir)
	Get the UB matix corresponding to the real space edge vectors a, b, c. More...

Private Member Functions
void	recalculate () override
	Private function, called at initialization or whenever lattice parameters are changed. More...

void	recalculateFromGstar (const Kernel::DblMatrix &NewGstar) override
	Make recalculateFrom private. More...

Private Attributes
Kernel::DblMatrix	ModUB

Kernel::DblMatrix	U

Kernel::DblMatrix	UB

Additional Inherited Members
Protected Member Functions inherited from Mantid::Geometry::UnitCell
void	calculateB ()
	Private function to calculate B matrix. More...

void	calculateG ()

void	calculateGstar ()
	Private function to calculate Gstar matrix. More...

void	calculateReciprocalLattice ()
	Private function to calculate reciprocal lattice parameters. More...

virtual void	recalculate ()
	Private function, called at initialization or whenever lattice parameters are changed. More...

Protected Attributes inherited from Mantid::Geometry::UnitCell
Kernel::DblMatrix	B
	B matrix for a right-handed coordinate system, in Busing-Levy convention. More...

Kernel::DblMatrix	Binv
	Inverse of the B matrix. More...

bool	CrossTerm

std::vector< double >	da
	Lattice parameter a,b,c,alpha,beta,gamma (in $ \mbox{ \AA } $ and radians) More...

std::vector< double >	errorda
	Error in lattice parameters (in $ \mbox{ \AA } $ and radians) More...

Kernel::DblMatrix	errorModHKL

Kernel::DblMatrix	G
	Metric tensor. More...

Kernel::DblMatrix	Gstar
	Reciprocal lattice tensor. More...

int	MaxOrder

Kernel::DblMatrix	ModHKL

std::vector< double >	ra
	Reciprocal lattice parameters (in $ \mbox{ \AA }^{-1} $ and radians) More...

Detailed Description

Class to implement UB matrix.

See documentation about UB matrix in the Mantid repository.

Author: Andrei Savici, SNS, ORNL

Date: 2011-04-15

Definition at line 21 of file OrientedLattice.h.

Constructor & Destructor Documentation

◆ OrientedLattice() [1/4]

Mantid::Geometry::OrientedLattice::OrientedLattice ( const Kernel::DblMatrix & Umatrix = Kernel::DblMatrix(3, 3, true) )

Default constructor.

Parameters

Umatrix :: orientation matrix U. By default this will be identity matrix

Definition at line 21 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::getModHKL(), Mantid::Kernel::Matrix< T >::isRotation(), ModUB, U, and UB.

◆ OrientedLattice() [2/4]

Mantid::Geometry::OrientedLattice::OrientedLattice	(	const double	_a,
		const double	_b,
		const double	_c,
		const Kernel::DblMatrix &	Umatrix = `Kernel::DblMatrix(3, 3, true)`
	)

Constructor.

Parameters

_a	:: lattice parameter $ a $ with $\alpha = \beta = \gamma = 90^\circ $
_b	:: lattice parameter $ b $ with $\alpha = \beta = \gamma = 90^\circ $
_c	:: lattice parameter $ c $ with $\alpha = \beta = \gamma = 90^\circ $
Umatrix	:: orientation matrix U

Definition at line 39 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::getModHKL(), Mantid::Kernel::Matrix< T >::isRotation(), ModUB, U, and UB.

◆ OrientedLattice() [3/4]

Mantid::Geometry::OrientedLattice::OrientedLattice	(	const double	_a,
		const double	_b,
		const double	_c,
		const double	_alpha,
		const double	_beta,
		const double	_gamma,
		const Kernel::DblMatrix &	Umatrix = `Kernel::DblMatrix(3, 3, true)`,
		const int	angleunit = `angDegrees`
	)

Constructor.

Parameters

_a	:: lattice parameter $ a $
_b	:: lattice parameter $ b $
_c	:: lattice parameter $ c $
_alpha	:: lattice parameter $ \alpha $
_beta	:: lattice parameter $ \beta $
_gamma	:: lattice parameter $ \gamma $
angleunit	:: units for angle, of type AngleUnits. Default is degrees.
Umatrix	:: orientation matrix U

Definition at line 59 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::getModHKL(), Mantid::Kernel::Matrix< T >::isRotation(), ModUB, U, and UB.

◆ OrientedLattice() [4/4]

Mantid::Geometry::OrientedLattice::OrientedLattice	(	const UnitCell &	uc,
		const Kernel::DblMatrix &	Umatrix = `Kernel::DblMatrix(3, 3, true)`
	)

UnitCell constructor.

Parameters

uc	:: UnitCell
Umatrix	:: orientation matrix U. By default this will be identity matrix

Definition at line 74 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::getModHKL(), Mantid::Kernel::Matrix< T >::isRotation(), ModUB, U, and UB.

Member Function Documentation

◆ GetABC()

bool Mantid::Geometry::OrientedLattice::GetABC	(	const Kernel::DblMatrix &	UB,
		Kernel::V3D &	a_dir,
		Kernel::V3D &	b_dir,
		Kernel::V3D &	c_dir
	)

static

Get the real space edge vectors a, b, c corresponding to the UB matrix.

Get the real space edge vectors a,b,c corresponding to the UB matrix.

The rows of the inverse of the matrix with will be stored in a_dir, b_dir, c_dir.

Parameters

UB	A 3x3 matrix containing a UB matrix.
a_dir	Will be set to the real space edge vector for side a of the unit cell
b_dir	Will be set to the real space edge vector for side b of the unit cell
c_dir	Will be set to the real space edge vector for side c of the unit cell

Returns: true if the inverse of the matrix UB could be found and the a_dir, b_dir and c_dir vectors have been set to the rows of UB inverse.

Definition at line 318 of file OrientedLattice.cpp.

References Mantid::Kernel::Matrix< T >::Invert(), Mantid::Kernel::Matrix< T >::numCols(), Mantid::Kernel::Matrix< T >::numRows(), and UB.

Referenced by Mantid::Geometry::CompareABCsum(), Mantid::Geometry::GetDiffFrom90Sum(), Mantid::Geometry::ScalarUtils::GetRelatedUBs(), Mantid::Geometry::NiggliCell::MakeNiggliUB(), Mantid::Geometry::ConventionalCell::SetSidesIncreasing(), Mantid::Geometry::ConventionalCell::StandardizeHexagonal(), and Mantid::Geometry::ConventionalCell::StandardizeTetragonal().

◆ getModUB()

const DblMatrix & Mantid::Geometry::OrientedLattice::getModUB ( ) const

Definition at line 97 of file OrientedLattice.cpp.

References ModUB.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), Mantid::MDAlgorithms::IntegrateEllipsoidsV1::exec(), and export_OrientedLattice().

◆ getU()

const DblMatrix & Mantid::Geometry::OrientedLattice::getU ( ) const

Get the U matrix.

Returns: U :: U orientation matrix

Definition at line 85 of file OrientedLattice.cpp.

References U.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), Mantid::Crystal::SaveHKL::exec(), export_OrientedLattice(), and setUFromVectors().

◆ getUB()

const DblMatrix & Mantid::Geometry::OrientedLattice::getUB ( ) const

Get the UB matrix.

The UB Matrix uses the inelastic convention: q = UB . (hkl) where q is the wavevector transfer of the LATTICE (not the neutron). and |q| = 1.0/d_spacing

Returns: UB :: UB orientation matrix

Definition at line 95 of file OrientedLattice.cpp.

References UB.

Referenced by Mantid::Crystal::CalculatePeaksHKL::exec(), Mantid::Crystal::FindUBUsingIndexedPeaks::exec(), Mantid::Crystal::PredictPeaks::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SCDCalibratePanels::exec(), Mantid::Crystal::ShowPossibleCells::exec(), Mantid::Crystal::TransformHKL::exec(), Mantid::MDAlgorithms::IntegrateEllipsoidsV1::exec(), export_OrientedLattice(), Mantid::MDAlgorithms::LoadDNSSCD::fillOutputWorkspace(), hklFromQ(), Mantid::DataObjects::PeaksWorkspace::peakInfo(), and setModUB().

◆ GetUB()

bool Mantid::Geometry::OrientedLattice::GetUB	(	Kernel::DblMatrix &	UB,
		const Kernel::V3D &	a_dir,
		const Kernel::V3D &	b_dir,
		const Kernel::V3D &	c_dir
	)

static

Get the UB matix corresponding to the real space edge vectors a, b, c.

Get the UB matrix corresponding to the real space edge vectors a,b,c.

The inverse of the matrix with vectors a,b,c as rows will be stored in UB.

Parameters

UB	A 3x3 matrix that will be set to the UB matrix.
a_dir	The real space edge vector for side a of the unit cell
b_dir	The real space edge vector for side b of the unit cell
c_dir	The real space edge vector for side c of the unit cell

Returns: true if UB was set to the new matrix and false if UB could not be set since the matrix with a,b,c as rows could not be inverted.

Definition at line 285 of file OrientedLattice.cpp.

References Mantid::Kernel::Matrix< T >::Invert(), Mantid::Kernel::Matrix< T >::numCols(), Mantid::Kernel::Matrix< T >::numRows(), Mantid::Kernel::Matrix< T >::setRow(), and UB.

Referenced by Mantid::Geometry::IndexingUtils::FormUB_From_abc_Vectors(), Mantid::Geometry::ScalarUtils::GetRelatedUBs(), Mantid::Geometry::NiggliCell::MakeNiggliUB(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::Geometry::ConventionalCell::SetSidesIncreasing(), Mantid::Geometry::ConventionalCell::StandardizeHexagonal(), and Mantid::Geometry::ConventionalCell::StandardizeTetragonal().

◆ getuVector()

Kernel::V3D Mantid::Geometry::OrientedLattice::getuVector ( ) const

gets a vector along beam direction when goniometers are at 0.

Note, this vector is not unique, but all vectors can be obtaineb by multiplying with a scalar

Returns: u :: V3D vector along beam direction

Definition at line 162 of file OrientedLattice.cpp.

References Mantid::Kernel::Matrix< T >::Invert(), UB, and Mantid::Geometry::z.

Referenced by export_OrientedLattice().

◆ getvVector()

Kernel::V3D Mantid::Geometry::OrientedLattice::getvVector ( ) const

gets a vector in the horizontal plane, perpendicular to the beam direction when goniometers are at 0.

Note, this vector is not unique, but all vectors can be obtaineb by multiplying with a scalar

Returns: v :: V3D vector perpendicular to the beam direction, in the horizontal plane

Definition at line 175 of file OrientedLattice.cpp.

References Mantid::Kernel::Matrix< T >::Invert(), UB, and Mantid::Geometry::x.

Referenced by export_OrientedLattice().

◆ hklFromQ()

V3D Mantid::Geometry::OrientedLattice::hklFromQ ( const Kernel::V3D & Q ) const

Return hkl from the Q-sample coordinates.

Calculate the hkl corresponding to a given Q-vector.

Parameters

Q	:: Q-vector in $AA^-1 in the sample frame

Returns: a V3D with H,K,L

Definition at line 145 of file OrientedLattice.cpp.

References getUB(), and Mantid::Kernel::Matrix< T >::Invert().

◆ loadNexus()

void Mantid::Geometry::OrientedLattice::loadNexus	(	::NeXus::File *	file,
		const std::string &	group
	)

Load the lattice to from an open NeXus file.

Load the object from an open NeXus file.

Parameters

file	:: open NeXus file
group	:: name of the group to open

Definition at line 262 of file OrientedLattice.cpp.

References setUB().

◆ operator!=()

bool Mantid::Geometry::OrientedLattice::operator!= ( const OrientedLattice & other ) const

Definition at line 342 of file OrientedLattice.cpp.

References UB.

◆ operator==()

bool Mantid::Geometry::OrientedLattice::operator== ( const OrientedLattice & other ) const

Definition at line 341 of file OrientedLattice.cpp.

References UB.

◆ qFromHKL()

V3D Mantid::Geometry::OrientedLattice::qFromHKL ( const Kernel::V3D & hkl ) const

Return Q-sample coordinates from hkl.

Calculate the hkl corresponding to a given Q-vector.

Parameters

hkl	a V3D with H,K,L

Returns: Q-vector in $AA^-1 in the sample frame

Definition at line 156 of file OrientedLattice.cpp.

References UB.

Referenced by Mantid::Crystal::SCDPanelErrors::eval().

◆ recalculate()

void Mantid::Geometry::OrientedLattice::recalculate ( )

overrideprivatevirtual

Private function, called at initialization or whenever lattice parameters are changed.

Reimplemented from Mantid::Geometry::UnitCell.

Definition at line 337 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::recalculate(), U, and UB.

◆ recalculateFromGstar()

void Mantid::Geometry::OrientedLattice::recalculateFromGstar ( const Kernel::DblMatrix & NewGstar )

inlineoverrideprivatevirtual

Make recalculateFrom private.

Reimplemented from Mantid::Geometry::UnitCell.

Definition at line 71 of file OrientedLattice.h.

Referenced by setUB().

◆ saveNexus()

void Mantid::Geometry::OrientedLattice::saveNexus	(	::NeXus::File *	file,
		const std::string &	group
	)		const

Save the lattice to an open NeXus file.

Save the object to an open NeXus file.

Parameters

file	:: open NeXus file
group	:: name of the group to create

Definition at line 242 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::a(), Mantid::Geometry::UnitCell::alpha(), Mantid::Geometry::UnitCell::b(), Mantid::Geometry::UnitCell::beta(), Mantid::Geometry::UnitCell::c(), Mantid::Geometry::UnitCell::gamma(), Mantid::Kernel::Matrix< T >::getVector(), and UB.

◆ setModUB()

void Mantid::Geometry::OrientedLattice::setModUB ( const Kernel::DblMatrix & newModUB )

Sets the Modulation UB matrix.

Parameters

newModUB :: the new Modulation UB matrix

Definition at line 132 of file OrientedLattice.cpp.

References getUB(), Mantid::Kernel::Matrix< T >::Invert(), ModUB, and Mantid::Geometry::UnitCell::setModHKL().

Referenced by Mantid::Crystal::FindUBUsingIndexedPeaks::exec(), Mantid::MDAlgorithms::IntegrateEllipsoidsV1::exec(), Mantid::Geometry::IndexingUtils::GetModulationVector(), and Mantid::Geometry::IndexingUtils::GetModulationVectors().

◆ setU()

void Mantid::Geometry::OrientedLattice::setU	(	const Kernel::DblMatrix &	newU,
		const bool	force = `true`
	)

Sets the U matrix.

Parameters

newU	:: the new U matrix
force	:: If true, do not check that U matrix is valid

Definition at line 103 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::getB(), Mantid::Geometry::UnitCell::getModHKL(), Mantid::Kernel::Matrix< T >::isOrthogonal(), Mantid::Kernel::Matrix< T >::isRotation(), ModUB, U, and UB.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), and setUFromVectors().

◆ setUB()

void Mantid::Geometry::OrientedLattice::setUB ( const Kernel::DblMatrix & newUB )

Sets the UB matrix and recalculates lattice parameters.

Parameters

newUB :: the new UB matrix

Definition at line 115 of file OrientedLattice.cpp.

References Mantid::Geometry::UnitCell::B, Mantid::Kernel::Matrix< T >::determinant(), Mantid::Geometry::UnitCell::getB(), Mantid::Kernel::Matrix< T >::Invert(), recalculateFromGstar(), Mantid::Kernel::Matrix< T >::Tprime(), U, and UB.

Referenced by Mantid::Crystal::FindUBUsingIndexedPeaks::exec(), Mantid::Crystal::SaveHKL::exec(), Mantid::Crystal::TransformHKL::exec(), Mantid::MDAlgorithms::CalculateCoverageDGS::exec(), Mantid::MDAlgorithms::IntegrateEllipsoidsV1::exec(), Mantid::MDAlgorithms::LoadDNSSCD::fillOutputWorkspace(), Mantid::Geometry::IndexingUtils::Find_UB(), Mantid::MDAlgorithms::MDNorm::getBinParameters(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::IndexingUtils::GetModulationVector(), Mantid::Geometry::IndexingUtils::GetModulationVectors(), and loadNexus().

◆ setUFromVectors()

const DblMatrix & Mantid::Geometry::OrientedLattice::setUFromVectors	(	const Kernel::V3D &	u,
		const Kernel::V3D &	v
	)

Create the U matrix from two vectors.

Set the U rotation matrix, to provide the transformation, which translate an arbitrary vector V expressed in RLU (hkl) into another coordinate system defined by vectors u and v, expressed in RLU (hkl) Author: Alex Buts.

Parameters

u	:: first vector of new coordinate system (in hkl units)
v	:: second vector of the new coordinate system

Returns: the U matrix calculated The transformation from old coordinate system to new coordinate system is performed by the whole UB matrix

Definition at line 195 of file OrientedLattice.cpp.

References Mantid::Kernel::V3D::cross_prod(), Mantid::Geometry::UnitCell::getB(), getU(), Mantid::Kernel::V3D::norm(), Mantid::Kernel::V3D::norm2(), Mantid::Kernel::V3D::normalize(), setU(), and U.

Referenced by Mantid::MDAlgorithms::LoadDNSSCD::fillOutputWorkspace().

Member Data Documentation

◆ ModUB

Kernel::DblMatrix Mantid::Geometry::OrientedLattice::ModUB

private

Definition at line 68 of file OrientedLattice.h.

Referenced by getModUB(), OrientedLattice(), setModUB(), and setU().

◆ U

Kernel::DblMatrix Mantid::Geometry::OrientedLattice::U

private

Definition at line 66 of file OrientedLattice.h.

Referenced by getU(), OrientedLattice(), recalculate(), setU(), setUB(), and setUFromVectors().

◆ UB

Kernel::DblMatrix Mantid::Geometry::OrientedLattice::UB

private

Definition at line 67 of file OrientedLattice.h.

Referenced by GetABC(), getUB(), GetUB(), getuVector(), getvVector(), operator!=(), operator==(), OrientedLattice(), qFromHKL(), recalculate(), saveNexus(), setU(), and setUB().

The documentation for this class was generated from the following files:

Framework/Geometry/inc/MantidGeometry/Crystal/OrientedLattice.h
Framework/Geometry/src/Crystal/OrientedLattice.cpp

_a	:: lattice parameter \( a \) with \(\alpha = \beta = \gamma = 90^\circ \)
_b	:: lattice parameter \( b \) with \(\alpha = \beta = \gamma = 90^\circ \)
_c	:: lattice parameter \( c \) with \(\alpha = \beta = \gamma = 90^\circ \)
Umatrix	:: orientation matrix U

_a	:: lattice parameter \( a \)
_b	:: lattice parameter \( b \)
_c	:: lattice parameter \( c \)
_alpha	:: lattice parameter \( \alpha \)
_beta	:: lattice parameter \( \beta \)
_gamma	:: lattice parameter \( \gamma \)
angleunit	:: units for angle, of type AngleUnits. Default is degrees.
Umatrix	:: orientation matrix U

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ OrientedLattice() [1/4]

◆ OrientedLattice() [2/4]

◆ OrientedLattice() [3/4]

◆ OrientedLattice() [4/4]

Member Function Documentation

◆ GetABC()

◆ getModUB()

◆ getU()

◆ getUB()

◆ GetUB()

◆ getuVector()

◆ getvVector()

◆ hklFromQ()

◆ loadNexus()

◆ operator!=()

◆ operator==()

◆ qFromHKL()

◆ recalculate()

◆ recalculateFromGstar()

◆ saveNexus()

◆ setModUB()

◆ setU()

◆ setUB()

◆ setUFromVectors()

Member Data Documentation

◆ ModUB

◆ U

◆ UB