Mantid::Geometry::UnitCell Class Reference

Class to implement unit cell of crystals. More...

#include <Geometry/Crystal/UnitCell.h>

Inheritance diagram for Mantid::Geometry::UnitCell:

Public Member Functions
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

Protected Member Functions
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
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 unit cell of crystals.

It is based on code by Laurent Chapon. It does not contain information about lattice orientation. See documentation about UB matrix in the Mantid repository.
For documentation purposes, units for lengths are assumed to be \( \mbox{ \AA } \), and for reciprocal lattice lengths \( \mbox{ \AA }^{-1} \), but can be anything, as long as used consistently. Note that the convention used for reciprocal lattice follows the one in International Tables for Crystallography, meaning that for an orthogonal lattice \( a^{*} = 1/a \) , not \( a^{*} = 2 \pi /a \)

References:

• International Tables for Crystallography (2006). Vol. B, ch. 1.1, pp. 2-9
• W. R. Busing and H. A. Levy, Angle calculations for 3- and 4-circle X-ray and neutron diffractometers - Acta Cryst. (1967). 22, 457-464

Author

Andrei Savici, SNS, ORNL

Date

2011-03-23

Definition at line 44 of file UnitCell.h.

Constructor & Destructor Documentation

UnitCell() [1/3]

Mantid::Geometry::UnitCell::UnitCell

(

)

Default constructor.

\( a = b = c = 1 \mbox{\AA, } \alpha = \beta = \gamma = 90^\circ \)

Definition at line 26 of file UnitCell.cpp.

References CrossTerm, da, errorda, MaxOrder, and recalculate().

Referenced by errorvolume().

UnitCell() [2/3]

Mantid::Geometry::UnitCell::UnitCell	(	const double	_a,
		const double	_b,
		const double	_c
	)

Constructor.

Parameters

_a,_b,_c

:: lattice parameters \( a, b, c \) with \(\alpha = \beta = \gamma = 90^\circ \)

Definition at line 38 of file UnitCell.cpp.

References CrossTerm, da, errorda, MaxOrder, and recalculate().

UnitCell() [3/3]

Mantid::Geometry::UnitCell::UnitCell	(	const double	_a,
		const double	_b,
		const double	_c,
		const double	_alpha,
		const double	_beta,
		const double	_gamma,
		const int	angleunit = angDegrees
	)

Constructor.

Parameters

_a,_b,_c,_alpha,_beta,_gamma	:: lattice parameters
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 55 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, CrossTerm, da, Mantid::Geometry::deg2rad, errorda, MaxOrder, and recalculate().

~UnitCell()

virtual Mantid::Geometry::UnitCell::~UnitCell ( )

virtualdefault

References Mantid::Geometry::d, std::operator!=(), and std::operator==().

Member Function Documentation

a() [1/2]

double Mantid::Geometry::UnitCell::a

(

)

const

Get lattice parameter.

Returns

a :: lattice parameter \( a \) (in \( \mbox{\AA} \) )

See also

a1()

Definition at line 118 of file UnitCell.cpp.

References da.

Referenced by errorvolume(), export_UnitCell(), Mantid::Geometry::NiggliCell::MakeNiggliUB(), and Mantid::Geometry::OrientedLattice::saveNexus().

a() [2/2]

double Mantid::Geometry::UnitCell::a

(

int

nd

)

const

Get lattice parameter a1-a3 as function of index (0-2)

Returns

a_n :: lattice parameter \( a,b or c \) (in \( \mbox{\AA} \) )

Definition at line 94 of file UnitCell.cpp.

References da.

Referenced by Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::PeakIntegration::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::ConvertToMDMinMaxGlobal::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::MDAlgorithms::MDNorm::getBinParameters(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::HKLFilterDRange::HKLFilterDRange(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

a1()

double Mantid::Geometry::UnitCell::a1

(

)

const

Get lattice parameter.

Returns

a1 :: lattice parameter \( a \) (in \( \mbox{\AA} \) )

See also

a()

Definition at line 79 of file UnitCell.cpp.

References da.

Referenced by export_UnitCell().

a2()

double Mantid::Geometry::UnitCell::a2

(

)

const

Get lattice parameter.

Returns

a2 :: lattice parameter \( b \) (in \( \mbox{\AA} \) )

See also

b()

Definition at line 84 of file UnitCell.cpp.

References da.

Referenced by export_UnitCell().

a3()

double Mantid::Geometry::UnitCell::a3

(

)

const

Get lattice parameter.

Returns

a3 :: lattice parameter \( c \) (in \( \mbox{\AA} \) )

See also

c()

Definition at line 90 of file UnitCell.cpp.

References da.

Referenced by export_UnitCell().

alpha()

double Mantid::Geometry::UnitCell::alpha

(

)

const

Get lattice parameter.

Returns

alpha :: lattice parameter \( \alpha \) (in degrees)

See also

alpha1()

Definition at line 133 of file UnitCell.cpp.

References da, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), export_UnitCell(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::NiggliCell::HasNiggliAngles(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::OrientedLattice::saveNexus(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

alpha1()

double Mantid::Geometry::UnitCell::alpha1

(

)

const

Get lattice parameter.

Returns

alpha1 :: lattice parameter \( \alpha \) (in radians)

See also

alpha()

Definition at line 103 of file UnitCell.cpp.

References da.

Referenced by errorvolume(), and export_UnitCell().

alpha2()

double Mantid::Geometry::UnitCell::alpha2

(

)

const

Get lattice parameter.

Returns

alpha2 :: lattice parameter \( \beta \) (in radians)

See also

beta()

Definition at line 108 of file UnitCell.cpp.

References da.

Referenced by errorvolume(), and export_UnitCell().

alpha3()

double Mantid::Geometry::UnitCell::alpha3

(

)

const

Get lattice parameter.

Returns

alpha3 :: lattice parameter \( \gamma \) (in radians)

See also

gamma()

Definition at line 113 of file UnitCell.cpp.

References da.

Referenced by export_UnitCell().

alphastar()

double Mantid::Geometry::UnitCell::alphastar

(

)

const

Get reciprocal lattice parameter.

Returns

alphastar :: lattice parameter \( \alpha^{*} \) (in degrees)

See also

beta1()

Definition at line 193 of file UnitCell.cpp.

References ra, and Mantid::Geometry::rad2deg.

Referenced by export_UnitCell().

astar()

double Mantid::Geometry::UnitCell::astar

(

)

const

Get reciprocal lattice parameter.

Returns

astar :: lattice parameter \( a^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

b1()

Definition at line 178 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

b()

double Mantid::Geometry::UnitCell::b

(

)

const

Get lattice parameter.

Returns

b :: lattice parameter \( b \) (in \( \mbox{\AA} \) )

See also

a2()

Definition at line 123 of file UnitCell.cpp.

References da.

Referenced by errorvolume(), Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::PeakIntegration::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::ConvertToMDMinMaxGlobal::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), export_UnitCell(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::MDAlgorithms::MDNorm::getBinParameters(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::HKLFilterDRange::HKLFilterDRange(), Mantid::Geometry::NiggliCell::MakeNiggliUB(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::OrientedLattice::saveNexus(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

b1()

double Mantid::Geometry::UnitCell::b1

(

)

const

Get reciprocal lattice parameter.

Returns

b1 :: lattice parameter \( a^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

astar()

Definition at line 148 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

b2()

double Mantid::Geometry::UnitCell::b2

(

)

const

Get reciprocal lattice parameter.

Returns

b2 :: lattice parameter \( b^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

bstar()

Definition at line 153 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

b3()

double Mantid::Geometry::UnitCell::b3

(

)

const

Get reciprocal lattice parameter.

Returns

b3 :: lattice parameter \( c^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

cstar()

Definition at line 158 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

beta()

double Mantid::Geometry::UnitCell::beta

(

)

const

Get lattice parameter.

Returns

beta :: lattice parameter \( \beta \) (in degrees)

See also

alpha2()

Definition at line 138 of file UnitCell.cpp.

References da, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), export_UnitCell(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::NiggliCell::HasNiggliAngles(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::OrientedLattice::saveNexus(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

beta1()

double Mantid::Geometry::UnitCell::beta1

(

)

const

Get reciprocal lattice parameter.

Returns

beta1 :: lattice parameter \( \alpha^{*} \) (in radians)

See also

alphastar()

Definition at line 163 of file UnitCell.cpp.

References ra.

Referenced by errorvolume(), and export_UnitCell().

beta2()

double Mantid::Geometry::UnitCell::beta2

(

)

const

Get reciprocal lattice parameter.

Returns

beta2 :: lattice parameter \( \beta^{*} \) (in radians)

See also

betastar()

Definition at line 168 of file UnitCell.cpp.

References ra.

Referenced by errorvolume(), and export_UnitCell().

beta3()

double Mantid::Geometry::UnitCell::beta3

(

)

const

Get reciprocal lattice parameter.

Returns

beta3 :: lattice parameter \( \gamma^{*} \) (in radians)

See also

gammastar()

Definition at line 173 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

betastar()

double Mantid::Geometry::UnitCell::betastar

(

)

const

Get reciprocal lattice parameter.

Returns

betastar:: lattice parameter \( \beta^{*} \) (in degrees)

See also

beta2()

Definition at line 198 of file UnitCell.cpp.

References ra, and Mantid::Geometry::rad2deg.

Referenced by export_UnitCell().

bstar()

double Mantid::Geometry::UnitCell::bstar

(

)

const

Get reciprocal lattice parameter.

Returns

bstar :: lattice parameter \( b^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

b2()

Definition at line 183 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

c()

double Mantid::Geometry::UnitCell::c

(

)

const

Get lattice parameter.

Returns

c :: lattice parameter \( c \) (in \( \mbox{\AA} \) )

See also

a3()

Definition at line 128 of file UnitCell.cpp.

References da.

Referenced by errorvolume(), Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::PeakIntegration::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::ConvertToMDMinMaxGlobal::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), export_UnitCell(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::MDAlgorithms::MDNorm::getBinParameters(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::HKLFilterDRange::HKLFilterDRange(), Mantid::Geometry::NiggliCell::MakeNiggliUB(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::OrientedLattice::saveNexus(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

calculateB()

void Mantid::Geometry::UnitCell::calculateB ( )

protected

Private function to calculate B matrix.

Now let's cache the inverse B

Definition at line 813 of file UnitCell.cpp.

References B, Binv, da, Mantid::Kernel::Matrix< T >::Invert(), and ra.

Referenced by recalculate(), and recalculateFromGstar().

calculateG()

void Mantid::Geometry::UnitCell::calculateG ( )

protected

Definition at line 776 of file UnitCell.cpp.

References da, and G.

Referenced by recalculate().

calculateGstar()

void Mantid::Geometry::UnitCell::calculateGstar ( )

protected

Private function to calculate Gstar matrix.

Definition at line 789 of file UnitCell.cpp.

References Mantid::Kernel::Matrix< T >::determinant(), G, Gstar, and Mantid::Kernel::Matrix< T >::Invert().

Referenced by recalculate().

calculateReciprocalLattice()

void Mantid::Geometry::UnitCell::calculateReciprocalLattice ( )

protected

Private function to calculate reciprocal lattice parameters.

Definition at line 802 of file UnitCell.cpp.

References Gstar, ra, and Mantid::Geometry::x.

Referenced by recalculate(), and recalculateFromGstar().

cstar()

double Mantid::Geometry::UnitCell::cstar

(

)

const

Get reciprocal lattice parameter.

Returns

cstar :: lattice parameter \( c^{*} \) (in \( \mbox{\AA}^{-1} \) )

See also

b3()

Definition at line 188 of file UnitCell.cpp.

References ra.

Referenced by export_UnitCell().

d() [1/2]

double Mantid::Geometry::UnitCell::d

(

const Kernel::V3D &

hkl

)

const

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

Definition at line 703 of file UnitCell.cpp.

References dstar().

d() [2/2]

double Mantid::Geometry::UnitCell::d	(	double	h,
		double	k,
		double	l
	)		const

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

Definition at line 700 of file UnitCell.cpp.

References dstar().

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::Crystal::IndexSXPeaks::exec(), export_UnitCell(), Mantid::CurveFitting::LatticeFunction::functionLattice(), Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::genPeak(), Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::genPeakCentersWorkspace(), Mantid::Crystal::SortHKL::getDLimits(), Mantid::Geometry::LatticeSpacingCalculator::operator()(), and Mantid::CurveFitting::Functions::PawleyFunction::setPeakPositions().

dstar() [1/2]

double Mantid::Geometry::UnitCell::dstar

(

const Kernel::V3D &

hkl

)

const

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

Definition at line 711 of file UnitCell.cpp.

References B, and Mantid::Kernel::V3D::norm().

dstar() [2/2]

double Mantid::Geometry::UnitCell::dstar	(	double	h,
		double	k,
		double	l
	)		const

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

Definition at line 706 of file UnitCell.cpp.

References dstar().

Referenced by d(), dstar(), export_UnitCell(), and recAngle().

errora()

double Mantid::Geometry::UnitCell::errora

(

)

const

Get lattice parameter error.

Returns

errora :: errorlattice parameter \( a \) (in \( \mbox{\AA} \) )

Definition at line 208 of file UnitCell.cpp.

References errorda.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

erroralpha()

double Mantid::Geometry::UnitCell::erroralpha

(

const int

angleunit = angDegrees

)

const

Get lattice parameter error.

Parameters

angleunit

:: units for angle, of type AngleUnits . Default is degrees.

Returns

erroralpha :: errorlattice parameter \( alpha \) (in degrees or radians )

Definition at line 225 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, errorda, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

errorb()

double Mantid::Geometry::UnitCell::errorb

(

)

const

Get lattice parameter error.

Returns

errorb :: errorlattice parameter \( b \) (in \( \mbox{\AA} \) )

Definition at line 213 of file UnitCell.cpp.

References errorda.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

errorbeta()

double Mantid::Geometry::UnitCell::errorbeta

(

const int

angleunit = angDegrees

)

const

Get lattice parameter error.

Parameters

angleunit

:: units for angle, of type AngleUnits . Default is degrees.

Returns

erroralpha :: errorlattice parameter \( beta \) (in degrees or radians )

Definition at line 239 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, errorda, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

errorc()

double Mantid::Geometry::UnitCell::errorc

(

)

const

Get lattice parameter error.

Returns

errorc :: errorlattice parameter \( c \) (in \( \mbox{\AA} \) )

Definition at line 218 of file UnitCell.cpp.

References errorda.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

errorgamma()

double Mantid::Geometry::UnitCell::errorgamma

(

const int

angleunit = angDegrees

)

const

Get lattice parameter error.

Parameters

angleunit

:: units for angle, of type AngleUnits . Default is degrees.

Returns

erroralpha :: errorlattice parameter \( gamma \) (in degrees or radians )

Definition at line 252 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, errorda, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), and Mantid::Geometry::operator<<().

errorvolume()

double Mantid::Geometry::UnitCell::errorvolume

(

)

const

Get lattice parameter error.

Returns

errorc :: errorlattice parameter \( volume \) (in \( \mbox{\AA} \) )

Definition at line 264 of file UnitCell.cpp.

References a(), alpha(), alpha1(), alpha2(), b(), beta(), beta1(), beta2(), c(), errora(), erroralpha(), errorb(), errorbeta(), errorc(), errorgamma(), gamma(), UnitCell(), and volume().

Referenced by Mantid::Geometry::operator<<().

gamma()

double Mantid::Geometry::UnitCell::gamma

(

)

const

Get lattice parameter.

Returns

gamma :: lattice parameter \( \gamma \) (in degrees)

See also

alpha3()

Definition at line 143 of file UnitCell.cpp.

References da, and Mantid::Geometry::rad2deg.

Referenced by errorvolume(), Mantid::Crystal::FindUBUsingLatticeParameters::exec(), Mantid::Crystal::OptimizeLatticeForCellType::exec(), Mantid::Crystal::SaveIsawUB::exec(), Mantid::Crystal::SaveLauenorm::exec(), Mantid::MDAlgorithms::SaveZODS::exec(), export_UnitCell(), Mantid::Crystal::SCDCalibratePanels::findU(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::NiggliCell::HasNiggliAngles(), Mantid::Geometry::operator<<(), Mantid::Crystal::SCDCalibratePanels2::parseLatticeConstant(), Mantid::Geometry::OrientedLattice::saveNexus(), Mantid::Geometry::IndexingUtils::ScanFor_UB(), Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell(), Mantid::API::ExperimentInfo::toString(), and Mantid::Geometry::unitCellToStr().

gammastar()

double Mantid::Geometry::UnitCell::gammastar

(

)

const

Get reciprocal lattice parameter.

Returns

gammastar:: lattice parameter \( \gamma^{*} \) (in degrees)

See also

beta3()

Definition at line 203 of file UnitCell.cpp.

References ra, and Mantid::Geometry::rad2deg.

Referenced by export_UnitCell().

getB()

const Kernel::DblMatrix & Mantid::Geometry::UnitCell::getB

(

)

const

Get the B-matrix.

Returns

B :: B matrix in Busing-Levy convention

Definition at line 758 of file UnitCell.cpp.

References B.

Referenced by export_UnitCell(), Mantid::Geometry::IsotropicAtomBraggScatterer::getDebyeWallerFactor(), Mantid::Geometry::NiggliCell::NiggliCell(), Mantid::Geometry::OrientedLattice::OrientedLattice(), Mantid::Geometry::OrientedLattice::recalculate(), Mantid::Geometry::OrientedLattice::setU(), Mantid::Geometry::OrientedLattice::setUB(), and Mantid::Geometry::OrientedLattice::setUFromVectors().

getBinv()

const Kernel::DblMatrix & Mantid::Geometry::UnitCell::getBinv

(

)

const

Get the inverse of the B-matrix.

Returns

Binv :: inverse of the B matrix in Busing-Levy convention

Definition at line 762 of file UnitCell.cpp.

References Binv.

Referenced by Mantid::MDAlgorithms::LoadSQW2::cacheFrameTransforms(), and export_UnitCell().

getCrossTerm()

bool Mantid::Geometry::UnitCell::getCrossTerm

(

)

const

Get cross term boolean.

Returns

CrossTerm :: if true, use cross terms

Definition at line 602 of file UnitCell.cpp.

References CrossTerm.

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

getdh()

double Mantid::Geometry::UnitCell::getdh

(

int

j

)

const

Get modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

dh :: dh of modulation vector

Definition at line 555 of file UnitCell.cpp.

References ModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), Mantid::Geometry::IndexingUtils::GetModulationVectors(), and getModVec().

getdherr()

double Mantid::Geometry::UnitCell::getdherr

(

int

j

)

const

Get error of modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVecErr :: error of modulation vector

Definition at line 576 of file UnitCell.cpp.

References errorModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), and getVecErr().

getdk()

double Mantid::Geometry::UnitCell::getdk

(

int

j

)

const

Get modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVec :: modulation vector

Definition at line 562 of file UnitCell.cpp.

References ModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), Mantid::Geometry::IndexingUtils::GetModulationVectors(), and getModVec().

getdkerr()

double Mantid::Geometry::UnitCell::getdkerr

(

int

j

)

const

Get error of modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVecErr :: error of modulation vector

Definition at line 583 of file UnitCell.cpp.

References errorModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), and getVecErr().

getdl()

double Mantid::Geometry::UnitCell::getdl

(

int

j

)

const

Get modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVec :: modulation vector

Definition at line 569 of file UnitCell.cpp.

References ModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), Mantid::Geometry::IndexingUtils::GetModulationVectors(), and getModVec().

getdlerr()

double Mantid::Geometry::UnitCell::getdlerr

(

int

j

)

const

Get error of modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVecErr :: error of modulation vector

Definition at line 590 of file UnitCell.cpp.

References errorModHKL.

Referenced by Mantid::Crystal::SaveIsawUB::exec(), and getVecErr().

getG()

const Kernel::DblMatrix & Mantid::Geometry::UnitCell::getG

(

)

const

Get the metric tensor.

Returns

G :: metric tensor

Definition at line 750 of file UnitCell.cpp.

References G.

Referenced by export_UnitCell(), and Mantid::Geometry::SpaceGroup::isAllowedUnitCell().

getGstar()

const Kernel::DblMatrix & Mantid::Geometry::UnitCell::getGstar

(

)

const

Get the reciprocal metric tensor.

Returns

Gstar :: metric tensor of the reciprocal lattice

Definition at line 754 of file UnitCell.cpp.

References Gstar.

Referenced by export_UnitCell().

getMaxOrder()

int Mantid::Geometry::UnitCell::getMaxOrder

(

)

const

Get max order.

Returns

MaxOrder :: maximum order

Definition at line 596 of file UnitCell.cpp.

References MaxOrder.

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

getModHKL()

const Kernel::DblMatrix & Mantid::Geometry::UnitCell::getModHKL

(

)

const

Get modulation vectors for satellites.

Returns

ModHKL :: modulation vectors

Definition at line 548 of file UnitCell.cpp.

References ModHKL.

Referenced by Mantid::Crystal::TransformHKL::exec(), Mantid::MDAlgorithms::IntegrateEllipsoidsV1::exec(), export_UnitCell(), Mantid::Geometry::OrientedLattice::OrientedLattice(), and Mantid::Geometry::OrientedLattice::setU().

getModVec()

const Kernel::V3D Mantid::Geometry::UnitCell::getModVec

(

int

j

)

const

Get modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

ModVec :: modulation vector

Definition at line 535 of file UnitCell.cpp.

References getdh(), getdk(), and getdl().

Referenced by Mantid::Crystal::FindUBUsingIndexedPeaks::exec(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Geometry::IndexingUtils::GetModulationVector(), Mantid::Geometry::IndexingUtils::GetModulationVectors(), and Mantid::Crystal::FindUBUsingIndexedPeaks::logLattice().

getVecErr()

const Kernel::V3D Mantid::Geometry::UnitCell::getVecErr

(

int

j

)

const

Get errors for modulation vectors for satellites.

Parameters

j	index of vector to get

Returns

VecErr :: error of modulation vector

Definition at line 542 of file UnitCell.cpp.

References getdherr(), getdkerr(), and getdlerr().

Referenced by Mantid::Crystal::FindUBUsingIndexedPeaks::logLattice().

operator!=()

bool Mantid::Geometry::UnitCell::operator!=

(

const UnitCell &

other

)

const

Definition at line 863 of file UnitCell.cpp.

References operator==().

operator==()

bool Mantid::Geometry::UnitCell::operator==

(

const UnitCell &

other

)

const

Definition at line 860 of file UnitCell.cpp.

References da.

Referenced by operator!=().

recalculate()

void Mantid::Geometry::UnitCell::recalculate ( )

protectedvirtual

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

Reimplemented in Mantid::Geometry::OrientedLattice.

Definition at line 766 of file UnitCell.cpp.

References calculateB(), calculateG(), calculateGstar(), calculateReciprocalLattice(), and da.

Referenced by Mantid::Geometry::OrientedLattice::recalculate(), set(), seta(), setalpha(), setb(), setbeta(), setc(), setgamma(), and UnitCell().

recalculateFromGstar()

void Mantid::Geometry::UnitCell::recalculateFromGstar ( const Kernel::Matrix< double > &  NewGstar )

virtual

Recalculate lattice from reciprocal metric tensor (Gstar=transpose(UB)*UB)

Reimplemented in Mantid::Geometry::OrientedLattice.

Definition at line 836 of file UnitCell.cpp.

References calculateB(), calculateReciprocalLattice(), da, G, Gstar, Mantid::Kernel::Matrix< T >::Invert(), Mantid::Kernel::Matrix< T >::numCols(), and Mantid::Kernel::Matrix< T >::numRows().

recAngle()

double Mantid::Geometry::UnitCell::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)

Definition at line 718 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, dstar(), Gstar, Mantid::Kernel::l2, and Mantid::Geometry::rad2deg.

Referenced by Mantid::Crystal::PeakCandidate::clean(), and export_UnitCell().

recVolume()

double Mantid::Geometry::UnitCell::recVolume

(

)

const

Volume of the reciprocal lattice.

Definition at line 743 of file UnitCell.cpp.

References Mantid::Kernel::Matrix< T >::determinant(), and Gstar.

Referenced by export_UnitCell().

set()

void Mantid::Geometry::UnitCell::set	(	double	_a,
		double	_b,
		double	_c,
		double	_alpha,
		double	_beta,
		double	_gamma,
		const int	angleunit = angDegrees
	)

Set lattice parameters.

Parameters

_a,_b,_c,_alpha,_beta,_gamma	:: lattice parameters
angleunit	:: units for angle, of type AngleUnits . Default is degrees.

Definition at line 303 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, da, Mantid::Geometry::deg2rad, and recalculate().

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::exec(), and export_UnitCell().

seta()

void Mantid::Geometry::UnitCell::seta

(

double

_a

)

Set lattice parameter.

Parameters

_a	:: lattice parameter \( a \) (in \( \mbox{\AA} \) )

Definition at line 606 of file UnitCell.cpp.

References da, and recalculate().

Referenced by export_UnitCell().

setalpha()

void Mantid::Geometry::UnitCell::setalpha	(	double	_alpha,
		const int	angleunit = angDegrees
	)

Set lattice parameter.

Parameters

_alpha	:: lattice parameter \( \alpha \)
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 636 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, da, Mantid::Geometry::deg2rad, and recalculate().

Referenced by export_UnitCell().

setb()

void Mantid::Geometry::UnitCell::setb

(

double

_b

)

Set lattice parameter.

Parameters

_b	:: lattice parameter \( b \) (in \( \mbox{\AA} \) )

Definition at line 616 of file UnitCell.cpp.

References da, and recalculate().

Referenced by export_UnitCell().

setbeta()

void Mantid::Geometry::UnitCell::setbeta	(	double	_beta,
		const int	angleunit = angDegrees
	)

Set lattice parameter.

Parameters

_beta	:: lattice parameter \( \beta \)
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 657 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, da, Mantid::Geometry::deg2rad, and recalculate().

Referenced by export_UnitCell().

setc()

void Mantid::Geometry::UnitCell::setc

(

double

_c

)

Set lattice parameter.

Parameters

_c	:: lattice parameter \( c \) (in \( \mbox{\AA} \) )

Definition at line 625 of file UnitCell.cpp.

References da, and recalculate().

Referenced by export_UnitCell().

setCrossTerm()

void Mantid::Geometry::UnitCell::setCrossTerm

(

bool

CT

)

Set modulation vectors for satellites.

Parameters

CT	if true, use cross terms

Definition at line 528 of file UnitCell.cpp.

References CrossTerm.

setError()

void Mantid::Geometry::UnitCell::setError	(	double	_aerr,
		double	_berr,
		double	_cerr,
		double	_alphaerr,
		double	_betaerr,
		double	_gammaerr,
		const int	angleunit = angDegrees
	)

Set lattice parameter errors.

Parameters

_aerr,_berr,_cerr,_alphaerr,_betaerr,_gammaerr	:: lattice parameter errors
angleunit	:: units for angle, of type AngleUnits . Default is degrees.

Definition at line 325 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, Mantid::Geometry::deg2rad, and errorda.

Referenced by Mantid::Crystal::FindUBUsingIndexedPeaks::exec(), Mantid::Crystal::TransformHKL::exec(), export_UnitCell(), Mantid::Geometry::IndexingUtils::Find_UB(), and Mantid::CurveFitting::Functions::PawleyParameterFunction::getUnitCellFromParameters().

setErrora()

void Mantid::Geometry::UnitCell::setErrora

(

double

_aerr

)

Set lattice parameter error.

Parameters

_aerr

:: lattice parameter \( a \) error (in \( \mbox{\AA} \) )

Definition at line 612 of file UnitCell.cpp.

References errorda.

Referenced by export_UnitCell().

setErroralpha()

void Mantid::Geometry::UnitCell::setErroralpha	(	double	_alphaerr,
		const int	angleunit = angDegrees
	)

Set lattice parameter error.

Parameters

_alphaerr	:: lattice parameter \( \alpha \) error
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 647 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, Mantid::Geometry::deg2rad, and errorda.

Referenced by export_UnitCell().

setErrorb()

void Mantid::Geometry::UnitCell::setErrorb

(

double

_berr

)

Set lattice parameter error.

Parameters

_berr

:: lattice parameter \( b \) error (in \( \mbox{\AA} \) )

Definition at line 622 of file UnitCell.cpp.

References errorda.

Referenced by export_UnitCell().

setErrorbeta()

void Mantid::Geometry::UnitCell::setErrorbeta	(	double	_betaerr,
		const int	angleunit = angDegrees
	)

Set lattice parameter error.

Parameters

_betaerr	:: lattice parameter \( \beta \) error
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 669 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, Mantid::Geometry::deg2rad, and errorda.

Referenced by export_UnitCell().

setErrorc()

void Mantid::Geometry::UnitCell::setErrorc

(

double

_cerr

)

Set lattice parameter error.

Parameters

_cerr

:: lattice parameter \( c \) error (in \( \mbox{\AA} \) )

Definition at line 631 of file UnitCell.cpp.

References errorda.

Referenced by export_UnitCell().

setErrorgamma()

void Mantid::Geometry::UnitCell::setErrorgamma	(	double	_gammaerr,
		const int	angleunit = angDegrees
	)

Set lattice parameter error.

Parameters

_gammaerr	:: lattice parameter \( \gamma \) error
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 692 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, Mantid::Geometry::deg2rad, and errorda.

Referenced by export_UnitCell().

setErrorModHKL() [1/2]

void Mantid::Geometry::UnitCell::setErrorModHKL

(

const Kernel::DblMatrix &

newErrorModHKL

)

Set modulation vectors for satellites.

Parameters

newErrorModHKL

errors for modulation vectors for HKL for three vectors

Definition at line 376 of file UnitCell.cpp.

References errorModHKL.

setErrorModHKL() [2/2]

void Mantid::Geometry::UnitCell::setErrorModHKL	(	double	_dh1err,
		double	_dk1err,
		double	_dl1err,
		double	_dh2err,
		double	_dk2err,
		double	_dl2err,
		double	_dh3err,
		double	_dk3err,
		double	_dl3err
	)

Set modulation vectors for satellites.

Parameters

_dh1err	error for offset for H for first vector
_dk1err	error for offset for K for first vector
_dl1err	error for offset for l for first vector
_dh2err	error for offset for H for second vector
_dk2err	error for offset for K for second vector
_dl2err	error for offset for l for second vector
_dh3err	error for offset for H for third vector
_dk3err	error for offset for K for third vector
_dl3err	error for offset for l for third vector

Definition at line 390 of file UnitCell.cpp.

References errorModHKL.

setgamma()

void Mantid::Geometry::UnitCell::setgamma	(	double	_gamma,
		const int	angleunit = angDegrees
	)

Set lattice parameter.

Parameters

_gamma	:: lattice parameter \( \gamma \)
angleunit	:: units for angle, of type AngleUnits. Default is degrees.

Definition at line 680 of file UnitCell.cpp.

References Mantid::Geometry::angDegrees, da, Mantid::Geometry::deg2rad, and recalculate().

Referenced by export_UnitCell().

setMaxOrder()

void Mantid::Geometry::UnitCell::setMaxOrder

(

int

MaxO

)

Set modulation vectors for satellites.

Parameters

MaxO	maximum order of modulation vectors

Definition at line 522 of file UnitCell.cpp.

References MaxOrder.

Referenced by export_UnitCell().

setModerr()

void Mantid::Geometry::UnitCell::setModerr	(	int	i,
		double	_dherr,
		double	_dkerr,
		double	_dlerr
	)

Set modulation vectors for satellites.

Parameters

i	index of vector to set
_dherr	error for offset for H for ith vector
_dkerr	error for offset for K for ith vector
_dlerr	error for offset for l for ith vector

Definition at line 476 of file UnitCell.cpp.

References errorModHKL.

setModerr1()

void Mantid::Geometry::UnitCell::setModerr1	(	double	_dh1err,
		double	_dk1err,
		double	_dl1err
	)

Set modulation vectors for satellites.

Parameters

_dh1err	error for offset for H for first vector
_dk1err	error for offset for K for first vector
_dl1err	error for offset for l for first vector

Definition at line 488 of file UnitCell.cpp.

References errorModHKL.

setModerr2()

void Mantid::Geometry::UnitCell::setModerr2	(	double	_dh2err,
		double	_dk2err,
		double	_dl2err
	)

Set modulation vectors for satellites.

Parameters

_dh2err	error for offset for H for second vector
_dk2err	error for offset for K for second vector
_dl2err	error for offset for l for second vector

Definition at line 500 of file UnitCell.cpp.

References errorModHKL.

setModerr3()

void Mantid::Geometry::UnitCell::setModerr3	(	double	_dh3err,
		double	_dk3err,
		double	_dl3err
	)

Set modulation vectors for satellites.

Parameters

_dh3err	error for offset for H for third vector
_dk3err	error for offset for K for third vector
_dl3err	error for offset for l for third vector

Definition at line 512 of file UnitCell.cpp.

References errorModHKL.

setModHKL() [1/2]

void Mantid::Geometry::UnitCell::setModHKL

(

const Kernel::DblMatrix &

newModHKL

)

Set modulation vectors for satellites.

Parameters

newModHKL

modulation vectors for HKL for three vectors

Definition at line 370 of file UnitCell.cpp.

References ModHKL.

setModHKL() [2/2]

void Mantid::Geometry::UnitCell::setModHKL	(	double	_dh1,
		double	_dk1,
		double	_dl1,
		double	_dh2,
		double	_dk2,
		double	_dl2,
		double	_dh3,
		double	_dk3,
		double	_dl3
	)

Set modulation vectors for satellites.

Parameters

_dh1	offset for H for first vector
_dk1	offset for K for first vector
_dl1	offset for l for first vector
_dh2	offset for H for second vector
_dk2	offset for K for second vector
_dl2	offset for l for second vector
_dh3	offset for H for third vector
_dk3	offset for K for third vector
_dl3	offset for l for third vector

Definition at line 353 of file UnitCell.cpp.

References ModHKL.

Referenced by Mantid::Crystal::TransformHKL::exec(), and Mantid::Geometry::OrientedLattice::setModUB().

setModVec1() [1/2]

void Mantid::Geometry::UnitCell::setModVec1

(

const Kernel::V3D &

newModVec

)

Set modulation vectors for satellites.

Parameters

newModVec

modulation vectors for HKL for first vector

Definition at line 443 of file UnitCell.cpp.

References ModHKL.

setModVec1() [2/2]

void Mantid::Geometry::UnitCell::setModVec1	(	double	_dh1,
		double	_dk1,
		double	_dl1
	)

Set modulation vectors for satellites.

Parameters

_dh1	offset for H for first vector
_dk1	offset for K for first vector
_dl1	offset for l for first vector

Definition at line 409 of file UnitCell.cpp.

References ModHKL.

Referenced by export_UnitCell().

setModVec2() [1/2]

void Mantid::Geometry::UnitCell::setModVec2

(

const Kernel::V3D &

newModVec

)

Set modulation vectors for satellites.

Parameters

newModVec

modulation vectors for HKL for second vector

Definition at line 453 of file UnitCell.cpp.

References ModHKL.

setModVec2() [2/2]

void Mantid::Geometry::UnitCell::setModVec2	(	double	_dh2,
		double	_dk2,
		double	_dl2
	)

Set modulation vectors for satellites.

Parameters

_dh2	offset for H for second vector
_dk2	offset for K for second vector
_dl2	offset for l for second vector

Definition at line 421 of file UnitCell.cpp.

References ModHKL.

Referenced by export_UnitCell().

setModVec3() [1/2]

void Mantid::Geometry::UnitCell::setModVec3

(

const Kernel::V3D &

newModVec

)

Set modulation vectors for satellites.

Parameters

newModVec

modulation vectors for HKL for third vector

Definition at line 463 of file UnitCell.cpp.

References ModHKL.

setModVec3() [2/2]

void Mantid::Geometry::UnitCell::setModVec3	(	double	_dh3,
		double	_dk3,
		double	_dl3
	)

Set modulation vectors for satellites.

Parameters

_dh3	offset for H for third vector
_dk3	offset for K for third vector
_dl3	offset for l for third vector

Definition at line 433 of file UnitCell.cpp.

References ModHKL.

Referenced by export_UnitCell().

volume()

double Mantid::Geometry::UnitCell::volume

(

)

const

Volume of the direct unit-cell.

Definition at line 737 of file UnitCell.cpp.

References Mantid::Kernel::Matrix< T >::determinant(), G, and volume().

Referenced by errorvolume(), Mantid::Crystal::SaveIsawUB::exec(), export_UnitCell(), Mantid::Crystal::SaveIsawUB::getErrorVolume(), Mantid::Geometry::IndexingUtils::GetLatticeParameters(), Mantid::Geometry::operator<<(), and volume().

Member Data Documentation

B

Kernel::DblMatrix Mantid::Geometry::UnitCell::B

protected

B matrix for a right-handed coordinate system, in Busing-Levy convention.

\[ \left( \begin{array}{ccc} a^* & b^*\cos(\gamma^*) & c^*\cos(\beta^*) \\ 0 & b^*\sin(\gamma^*) & -c^*\sin(\beta^*)\cos(\alpha) \\ 0 & 0 & 1/c \end{array} \right) \]

Definition at line 191 of file UnitCell.h.

Referenced by calculateB(), dstar(), getB(), and Mantid::Geometry::OrientedLattice::setUB().

Binv

Kernel::DblMatrix Mantid::Geometry::UnitCell::Binv

protected

Inverse of the B matrix.

Definition at line 195 of file UnitCell.h.

Referenced by calculateB(), and getBinv().

CrossTerm

bool Mantid::Geometry::UnitCell::CrossTerm

protected

Definition at line 203 of file UnitCell.h.

Referenced by getCrossTerm(), setCrossTerm(), and UnitCell().

da

std::vector<double> Mantid::Geometry::UnitCell::da

protected

Lattice parameter a,b,c,alpha,beta,gamma (in \( \mbox{ \AA } \) and radians)

Definition at line 166 of file UnitCell.h.

Referenced by a(), a1(), a2(), a3(), alpha(), alpha1(), alpha2(), alpha3(), b(), beta(), c(), calculateB(), calculateG(), gamma(), operator==(), recalculate(), recalculateFromGstar(), set(), seta(), setalpha(), setb(), setbeta(), setc(), setgamma(), and UnitCell().

errorda

std::vector<double> Mantid::Geometry::UnitCell::errorda

protected

Error in lattice parameters (in \( \mbox{ \AA } \) and radians)

Definition at line 170 of file UnitCell.h.

Referenced by errora(), erroralpha(), errorb(), errorbeta(), errorc(), errorgamma(), setError(), setErrora(), setErroralpha(), setErrorb(), setErrorbeta(), setErrorc(), setErrorgamma(), and UnitCell().

errorModHKL

Kernel::DblMatrix Mantid::Geometry::UnitCell::errorModHKL

protected

Definition at line 199 of file UnitCell.h.

Referenced by getdherr(), getdkerr(), getdlerr(), setErrorModHKL(), setModerr(), setModerr1(), setModerr2(), and setModerr3().

G

Kernel::DblMatrix Mantid::Geometry::UnitCell::G

protected

Metric tensor.

\[ \left( \begin{array}{ccc} aa & ab\cos(\gamma) & ac\cos(\beta) \\ ab\cos(\gamma) & bb & bc\cos(\alpha) \\ ac\cos(\beta) & bc\cos(\alpha) & cc \end{array} \right) \]

Definition at line 177 of file UnitCell.h.

Referenced by calculateG(), calculateGstar(), getG(), recalculateFromGstar(), and volume().

Gstar

Kernel::DblMatrix Mantid::Geometry::UnitCell::Gstar

protected

Reciprocal lattice tensor.

\[ \left( \begin{array}{ccc} a^*a^* & a^*b^*\cos(\gamma^*) & a^*c^*\cos(\beta^*) \\ a^*b^*\cos(\gamma^*) & b^*b^* & b^*c^*\cos(\alpha^*) \\ a^*c^*\cos(\beta^*) & b^*c^*\cos(\alpha^*) & c^*c^* \end{array} \right) \]

Definition at line 184 of file UnitCell.h.

Referenced by calculateGstar(), calculateReciprocalLattice(), getGstar(), recalculateFromGstar(), recAngle(), and recVolume().

MaxOrder

int Mantid::Geometry::UnitCell::MaxOrder

protected

Definition at line 201 of file UnitCell.h.

Referenced by getMaxOrder(), setMaxOrder(), and UnitCell().

ModHKL

Kernel::DblMatrix Mantid::Geometry::UnitCell::ModHKL

protected

Definition at line 197 of file UnitCell.h.

Referenced by getdh(), getdk(), getdl(), getModHKL(), setModHKL(), setModVec1(), setModVec2(), and setModVec3().

ra

std::vector<double> Mantid::Geometry::UnitCell::ra

protected

Reciprocal lattice parameters (in \( \mbox{ \AA }^{-1} \) and radians)

Definition at line 168 of file UnitCell.h.

Referenced by alphastar(), astar(), b1(), b2(), b3(), beta1(), beta2(), beta3(), betastar(), bstar(), calculateB(), calculateReciprocalLattice(), cstar(), and gammastar().

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

• Framework/Geometry/inc/MantidGeometry/Crystal/UnitCell.h
• Framework/Geometry/src/Crystal/UnitCell.cpp