A material is defined as being composed of a given element, defined as a PhysicalConstants::NeutronAtom, with the following properties: More...

#include <Material.h>

Classes
struct	FormulaUnit
	Structure to hold the information for a parsed chemical formula. More...

Public Types
using	ChemicalFormula = std::vector< FormulaUnit >

Public Member Functions
const Material::ChemicalFormula &	chemicalFormula () const

	Material ()
	Default constructor. More...

	Material (std::string name, const ChemicalFormula &formula, const double numberDensity, const double packingFraction=1, const double temperature=300, const double pressure=PhysicalConstants::StandardAtmosphere)
	Construct a material from a known element, with optional temperature and pressure. More...

	Material (std::string name, const PhysicalConstants::NeutronAtom &atom, const double numberDensity, const double packingFraction=1, const double temperature=300, const double pressure=PhysicalConstants::StandardAtmosphere)
	Construct a material object. More...

const std::string &	name () const
	Returns the name of the material. More...

void	setAttenuationProfile (AttenuationProfile attenuationOverride)
	Allow an explicit attenuation profile to be loaded onto the material that overrides the standard linear absorption coefficient. More...

void	setXRayAttenuationProfile (AttenuationProfile attenuationProfile)

virtual	~Material ()=default
	Virtual destructor. More...

Static Public Member Functions
static ChemicalFormula	parseChemicalFormula (const std::string &chemicalSymbol)

Material properties
std::string	m_name
	Material name. More...

ChemicalFormula	m_chemicalFormula
	The normalized chemical formula. More...

double	m_atomTotal
	Total number of atoms. More...

double	m_numberDensity
	Number density in atoms per A^-3. More...

double	m_packingFraction
	Packing fraction should be between 0 and 2. More...

double	m_temperature
	Temperature. More...

double	m_pressure
	Pressure. More...

double	m_linearAbsorpXSectionByWL

double	m_totalScatterXSection

boost::optional< AttenuationProfile >	m_attenuationOverride

boost::optional< AttenuationProfile >	m_xRayAttenuationProfile

double	numberDensity () const
	Get the number density. More...

double	numberDensityEffective () const
	Get the effective number density. More...

double	packingFraction () const
	Get the packing fraction. More...

double	totalAtoms () const
	The total number of atoms in the formula. More...

double	temperature () const
	Get the temperature. More...

double	pressure () const
	Get the pressure. More...

double	cohScatterXSection () const
	Get the coherent scattering cross section for a given wavelength in barns. More...

double	incohScatterXSection () const
	Get the incoherent cross section for a given wavelength in barns. More...

double	totalScatterXSection () const
	Return the total scattering cross section for a given wavelength in barns. More...

double	absorbXSection (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the absorption cross section at a given wavelength in barns. More...

double	attenuationCoefficient (const double lambda) const

double	attenuation (const double distance, const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Compute the attenuation at a given wavelength over the given distance. More...

double	xRayAttenuation (const double distance, const double energy) const
	Compute the x-ray attenuation at a given energy over the given distance. More...

double	linearAbsorpCoef (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Returns the linear coefficient of absorption for the material in units of cm^-1 this should match the implementation of the iterator version. More...

std::vector< double >	linearAbsorpCoef (std::vector< double >::const_iterator lambdaBegin, std::vector< double >::const_iterator lambdaEnd) const
	Returns the linear coefficient of absorption for the material in units of cm^-1 this should match the implementation of the scalar version. More...

double	cohScatterLength (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the coherent scattering length for a given wavelength in fm. More...

double	incohScatterLength (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the incoherent length for a given wavelength in fm. More...

double	totalScatterLength (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Return the total scattering length for a given wavelength in fm. More...

double	cohScatterLengthReal (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the coherent scattering length for a given wavelength in fm. More...

double	cohScatterLengthImg (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the coherent scattering length for a given wavelength in fm. More...

double	incohScatterLengthReal (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the incoherent length for a given wavelength in fm. More...

double	incohScatterLengthImg (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the incoherent length for a given wavelength in fm. More...

double	cohScatterLengthSqrd (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the coherent scattering length squared, \(<b>^2\), for a given wavelength in \(fm^2\). More...

double	incohScatterLengthSqrd (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Get the incoherent length squared, \(<b>^2\), for a given wavelength in \(fm^2\). More...

double	totalScatterLengthSqrd (const double lambda=PhysicalConstants::NeutronAtom::ReferenceLambda) const
	Return the total scattering length squared, \(<b^2>\), for a given wavelength in \(fm^2\). More...

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

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

bool	hasValidXRayAttenuationProfile ()

void	countAtoms ()
	Update the total atom count. More...

void	calculateLinearAbsorpXSectionByWL ()
	Update the linear absorption x section (by wavelength) More...

void	calculateTotalScatterXSection ()
	Update the total scatter x section. More...

Detailed Description

A material is defined as being composed of a given element, defined as a PhysicalConstants::NeutronAtom, with the following properties:

temperature (Kelvin)
pressure (KPa)
number density (nAtoms / Angstrom^3)

To understand how the effective scattering information is calculated, see Sears, Varley F. "Neutron scattering lengths and cross sections." Neutron news 3.3 (1992): 26-37. To highlight a point that may be missed, the absorption is the only quantity that is wavelength dependent.

Definition at line 50 of file Material.h.

Member Typedef Documentation

◆ ChemicalFormula

using Mantid::Kernel::Material::ChemicalFormula = std::vector<FormulaUnit>

Definition at line 60 of file Material.h.

Constructor & Destructor Documentation

◆ Material() [1/3]

Mantid::Kernel::Material::Material ( )

Default constructor.

Construct an "empty" material.

Required for other parts of the code to function correctly. The material is considered "empty"

Everything returns zero

Definition at line 66 of file Material.cpp.

◆ Material() [2/3]

Mantid::Kernel::Material::Material	(	std::string	name,
		const ChemicalFormula &	formula,
		const double	numberDensity,
		const double	packingFraction = `1`,
		const double	temperature = `300`,
		const double	pressure = `PhysicalConstants::StandardAtmosphere`
	)

explicit

Construct a material from a known element, with optional temperature and pressure.

Construct a material object.

Parameters

name	:: The name of the material
formula	:: The chemical formula
numberDensity	:: Density in atoms / Angstrom^3
packingFraction	:: Packing fraction of material
temperature	:: The temperature in Kelvin (Default = 300K)
pressure	:: Pressure in kPa (Default: 101.325 kPa)

Definition at line 79 of file Material.cpp.

References calculateLinearAbsorpXSectionByWL(), calculateTotalScatterXSection(), countAtoms(), and m_chemicalFormula.

◆ Material() [3/3]

Mantid::Kernel::Material::Material	(	std::string	name,
		const PhysicalConstants::NeutronAtom &	atom,
		const double	numberDensity,
		const double	packingFraction = `1`,
		const double	temperature = `300`,
		const double	pressure = `PhysicalConstants::StandardAtmosphere`
	)

explicit

Construct a material object.

Parameters

name	:: The name of the material
atom	:: The neutron atom to take scattering infrmation from
numberDensity	:: Density in atoms / Angstrom^3
packingFraction	:: Packing fraction of material
temperature	:: The temperature in Kelvin (Default = 300K)
pressure	:: Pressure in kPa (Default: 101.325 kPa)

Definition at line 98 of file Material.cpp.

References Mantid::PhysicalConstants::NeutronAtom::a_number, calculateLinearAbsorpXSectionByWL(), calculateTotalScatterXSection(), m_chemicalFormula, and Mantid::PhysicalConstants::NeutronAtom::z_number.

◆ ~Material()

virtual Mantid::Kernel::Material::~Material ( )

virtualdefault

Virtual destructor.

Member Function Documentation

◆ absorbXSection()

double Mantid::Kernel::Material::absorbXSection ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the absorption cross section at a given wavelength in barns.

Get the absorption cross section for a given wavelength.

Parameters

lambda :: The wavelength to evaluate the cross section

Returns: The value of the absoprtion cross section at the given wavelength

Definition at line 260 of file Material.cpp.

References lambda, and m_linearAbsorpXSectionByWL.

Referenced by attenuationCoefficient(), Mantid::Algorithms::CalculateCarpenterSampleCorrection::exec(), Mantid::Crystal::SaveHKL::exec(), export_Material(), linearAbsorpCoef(), Mantid::Algorithms::DiscusMultipleScatteringCorrection::new_vector(), Mantid::Algorithms::AbsorptionCorrection::retrieveBaseProperties(), Mantid::Algorithms::SphericalAbsorption::retrieveBaseProperties(), Mantid::Crystal::AnvredCorrection::retrieveBaseProperties(), and Mantid::Algorithms::HRPDSlabCanAbsorption::runFlatPlateAbsorption().

◆ attenuation()

double Mantid::Kernel::Material::attenuation	(	const double	distance,
		const double	lambda = `PhysicalConstants::NeutronAtom::ReferenceLambda`
	)		const

Compute the attenuation at a given wavelength over the given distance.

Parameters

distance	Distance (m) travelled
lambda	Wavelength (Angstroms) to compute the attenuation (default = reference lambda)

Returns: The dimensionless attenuation factor

Definition at line 281 of file Material.cpp.

References attenuationCoefficient(), and lambda.

◆ attenuationCoefficient()

double Mantid::Kernel::Material::attenuationCoefficient ( const double lambda ) const

Parameters

lambda Wavelength (Angstroms) to compute the attenuation (default = reference lambda)

Returns: The attenuation coefficient in m-1

Definition at line 267 of file Material.cpp.

References absorbXSection(), lambda, m_attenuationOverride, numberDensityEffective(), and totalScatterXSection().

Referenced by attenuation(), and Mantid::Kernel::AttenuationProfile::AttenuationProfile().

◆ calculateLinearAbsorpXSectionByWL()

void Mantid::Kernel::Material::calculateLinearAbsorpXSectionByWL ( )

private

Update the linear absorption x section (by wavelength)

Calculate the absorption cross section for a given wavelength according to Sears eqn 14.

Store result as a cross section per wavelength to enable the result to be reused to calculate the cross section for specific wavelengths (assuming linear dependence on the wavelength) with the reference wavelength = NeutronAtom::ReferenceLambda angstroms.

Definition at line 128 of file Material.cpp.

References m_atomTotal, m_chemicalFormula, m_linearAbsorpXSectionByWL, Mantid::PhysicalConstants::NeutronAtom::ReferenceLambda, and right.

Referenced by loadNexus(), and Material().

◆ calculateTotalScatterXSection()

void Mantid::Kernel::Material::calculateTotalScatterXSection ( )

private

Update the total scatter x section.

Definition at line 150 of file Material.cpp.

References m_atomTotal, m_chemicalFormula, m_totalScatterXSection, and right.

Referenced by loadNexus(), and Material().

◆ chemicalFormula()

const Material::ChemicalFormula & Mantid::Kernel::Material::chemicalFormula ( ) const

Definition at line 183 of file Material.cpp.

References m_chemicalFormula.

◆ cohScatterLength()

double Mantid::Kernel::Material::cohScatterLength ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the coherent scattering length for a given wavelength in fm.

According to Sears eqn 12.

Definition at line 328 of file Material.cpp.

References cohScatterLengthImg(), cohScatterLengthReal(), lambda, m_chemicalFormula, and UNUSED_ARG.

Referenced by Mantid::Algorithms::PDFFourierTransform2::exec(), and export_Material().

◆ cohScatterLengthImg()

double Mantid::Kernel::Material::cohScatterLengthImg ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the coherent scattering length for a given wavelength in fm.

Sears eqn 12.

Definition at line 369 of file Material.cpp.

References lambda, m_atomTotal, m_chemicalFormula, right, and UNUSED_ARG.

Referenced by cohScatterLength(), cohScatterLengthSqrd(), cohScatterXSection(), and export_Material().

◆ cohScatterLengthReal()

double Mantid::Kernel::Material::cohScatterLengthReal ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the coherent scattering length for a given wavelength in fm.

Sears eqn 12.

Definition at line 349 of file Material.cpp.

References lambda, m_atomTotal, m_chemicalFormula, right, and UNUSED_ARG.

Referenced by cohScatterLength(), cohScatterLengthSqrd(), cohScatterXSection(), and export_Material().

◆ cohScatterLengthSqrd()

double Mantid::Kernel::Material::cohScatterLengthSqrd ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the coherent scattering length squared, \(<b>^2\), for a given wavelength in \(fm^2\).

Definition at line 442 of file Material.cpp.

References cohScatterLengthImg(), cohScatterLengthReal(), lambda, and UNUSED_ARG.

Referenced by export_Material().

◆ cohScatterXSection()

double Mantid::Kernel::Material::cohScatterXSection ( ) const

Get the coherent scattering cross section for a given wavelength in barns.

Get the coherent scattering cross section according to Sears eqn 7.

Returns: The value of the coherent scattering cross section.

Definition at line 228 of file Material.cpp.

References cohScatterLengthImg(), cohScatterLengthReal(), and m_chemicalFormula.

Referenced by export_Material(), and incohScatterXSection().

◆ countAtoms()

void Mantid::Kernel::Material::countAtoms ( )

private

Update the total atom count.

Definition at line 114 of file Material.cpp.

References m_atomTotal, m_chemicalFormula, and right.

Referenced by loadNexus(), and Material().

◆ hasValidXRayAttenuationProfile()

bool Mantid::Kernel::Material::hasValidXRayAttenuationProfile ( )

Definition at line 300 of file Material.cpp.

References m_xRayAttenuationProfile.

◆ incohScatterLength()

double Mantid::Kernel::Material::incohScatterLength ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the incoherent length for a given wavelength in fm.

According to Sears eqn 7.

Definition at line 339 of file Material.cpp.

References incohScatterLengthImg(), incohScatterLengthReal(), lambda, m_chemicalFormula, and UNUSED_ARG.

Referenced by export_Material().

◆ incohScatterLengthImg()

double Mantid::Kernel::Material::incohScatterLengthImg ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the incoherent length for a given wavelength in fm.

Not explicitly in Sears, but following eqn 12.

Definition at line 411 of file Material.cpp.

References lambda, m_atomTotal, m_chemicalFormula, right, and UNUSED_ARG.

Referenced by export_Material(), and incohScatterLength().

◆ incohScatterLengthReal()

double Mantid::Kernel::Material::incohScatterLengthReal ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the incoherent length for a given wavelength in fm.

Not explicitly in Sears, but following eqn 12.

Definition at line 390 of file Material.cpp.

References lambda, m_atomTotal, m_chemicalFormula, right, and UNUSED_ARG.

Referenced by export_Material(), and incohScatterLength().

◆ incohScatterLengthSqrd()

double Mantid::Kernel::Material::incohScatterLengthSqrd ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Get the incoherent length squared, \(<b>^2\), for a given wavelength in \(fm^2\).

Definition at line 465 of file Material.cpp.

References incohScatterXSection(), lambda, and UNUSED_ARG.

Referenced by export_Material().

◆ incohScatterXSection()

double Mantid::Kernel::Material::incohScatterXSection ( ) const

Get the incoherent cross section for a given wavelength in barns.

Get the incoherent scattering cross section according to Sears eqn 16.

Returns: The value of the coherent scattering cross section.

Definition at line 240 of file Material.cpp.

References cohScatterXSection(), m_chemicalFormula, and totalScatterXSection().

Referenced by export_Material(), and incohScatterLengthSqrd().

◆ linearAbsorpCoef() [1/2]

double Mantid::Kernel::Material::linearAbsorpCoef ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Returns the linear coefficient of absorption for the material in units of cm^-1 this should match the implementation of the iterator version.

Definition at line 309 of file Material.cpp.

References absorbXSection(), lambda, and numberDensityEffective().

Referenced by Mantid::Algorithms::AbsorptionCorrection::exec(), and Mantid::Algorithms::PaalmanPingsAbsorptionCorrection::exec().

◆ linearAbsorpCoef() [2/2]

std::vector< double > Mantid::Kernel::Material::linearAbsorpCoef	(	std::vector< double >::const_iterator	lambdaBegin,
		std::vector< double >::const_iterator	lambdaEnd
	)		const

Returns the linear coefficient of absorption for the material in units of cm^-1 this should match the implementation of the scalar version.

Definition at line 314 of file Material.cpp.

References lambda, and numberDensityEffective().

◆ loadNexus()

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

Load the object from an open NeXus file.

Parameters

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

Definition at line 544 of file Material.cpp.

Referenced by Mantid::API::Sample::loadNexus().

◆ name()

const std::string & Mantid::Kernel::Material::name ( ) const

Returns the name of the material.

Returns the name.

Returns: A string containing the name of the material

Definition at line 181 of file Material.cpp.

References m_name.

Referenced by Mantid::Algorithms::CalculateCarpenterSampleCorrection::exec(), export_Material(), Mantid::Geometry::MeshObject2D::operator==(), parseChemicalFormula(), Mantid::Algorithms::DiscusMultipleScatteringCorrection::prepareStructureFactors(), and Mantid::DataHandling::Mantid3MFFileIO::writeMeshObject().

◆ numberDensity()

double Mantid::Kernel::Material::numberDensity ( ) const

Get the number density.

Returns: The number density of the material in atoms / Angstrom^3

Definition at line 189 of file Material.cpp.

References m_numberDensity.

Referenced by Mantid::Algorithms::PDFFourierTransform::determineRho0(), Mantid::Algorithms::PDFFourierTransform2::determineRho0(), Mantid::Algorithms::CalculateCarpenterSampleCorrection::exec(), Mantid::Crystal::SaveHKL::exec(), export_Material(), Mantid::Algorithms::SphericalAbsorption::retrieveBaseProperties(), Mantid::Crystal::AnvredCorrection::retrieveBaseProperties(), and Mantid::Algorithms::HRPDSlabCanAbsorption::runFlatPlateAbsorption().

◆ numberDensityEffective()

double Mantid::Kernel::Material::numberDensityEffective ( ) const

Get the effective number density.

Returns: The number density of the material in atoms / Angstrom^3

Definition at line 195 of file Material.cpp.

References m_numberDensity, and m_packingFraction.

Referenced by attenuationCoefficient(), export_Material(), linearAbsorpCoef(), Mantid::Algorithms::AbsorptionCorrection::retrieveBaseProperties(), and Mantid::Algorithms::PaalmanPingsAbsorptionCorrection::retrieveBaseProperties().

◆ packingFraction()

double Mantid::Kernel::Material::packingFraction ( ) const

Get the packing fraction.

This should be a number 0<f<=1. However, this is sometimes used as a fudge factor and is allowed to vary 0<f<2.

Returns: The packing fraction

Definition at line 202 of file Material.cpp.

References m_packingFraction.

Referenced by export_Material().

◆ parseChemicalFormula()

Material::ChemicalFormula Mantid::Kernel::Material::parseChemicalFormula ( const std::string & chemicalSymbol )

static

Definition at line 625 of file Material.cpp.

References name(), and Mantid::Kernel::StringTokenizer::TOK_IGNORE_EMPTY.

Referenced by loadNexus(), and Mantid::Kernel::MaterialBuilder::setFormula().

◆ pressure()

double Mantid::Kernel::Material::pressure ( ) const

Get the pressure.

Returns: The pressure of the material, in kPa (Default: 101.325 kPa)

Definition at line 221 of file Material.cpp.

References m_pressure.

Referenced by export_Material().

◆ saveNexus()

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

Save the object to an open NeXus file.

Parameters

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

Definition at line 489 of file Material.cpp.

References m_chemicalFormula, m_name, m_numberDensity, m_packingFraction, m_pressure, and m_temperature.

◆ setAttenuationProfile()

void Mantid::Kernel::Material::setAttenuationProfile ( AttenuationProfile attenuationOverride )

Allow an explicit attenuation profile to be loaded onto the material that overrides the standard linear absorption coefficient.

Definition at line 169 of file Material.cpp.

References m_attenuationOverride.

◆ setXRayAttenuationProfile()

void Mantid::Kernel::Material::setXRayAttenuationProfile ( AttenuationProfile attenuationProfile )

Definition at line 173 of file Material.cpp.

References m_xRayAttenuationProfile.

◆ temperature()

double Mantid::Kernel::Material::temperature ( ) const

Get the temperature.

Returns: The temperature of the material in Kelvin

Definition at line 215 of file Material.cpp.

References m_temperature.

Referenced by export_Material().

◆ totalAtoms()

double Mantid::Kernel::Material::totalAtoms ( ) const

The total number of atoms in the formula.

The total number of atoms in the chemical formula.

This is commonly used to convert multiplicity into relative values.

Returns: The total number of atoms

Definition at line 209 of file Material.cpp.

References m_atomTotal.

Referenced by export_Material().

◆ totalScatterLength()

double Mantid::Kernel::Material::totalScatterLength ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Return the total scattering length for a given wavelength in fm.

Sears eqn 13.

Definition at line 432 of file Material.cpp.

References lambda, m_chemicalFormula, totalScatterXSection(), and UNUSED_ARG.

Referenced by export_Material().

◆ totalScatterLengthSqrd()

double Mantid::Kernel::Material::totalScatterLengthSqrd ( const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda ) const

Return the total scattering length squared, \(<b^2>\), for a given wavelength in \(fm^2\).

Definition at line 475 of file Material.cpp.

References lambda, totalScatterXSection(), and UNUSED_ARG.

Referenced by export_Material().

◆ totalScatterXSection()

double Mantid::Kernel::Material::totalScatterXSection ( ) const

Return the total scattering cross section for a given wavelength in barns.

Get the total scattering cross section.

Returns: The value of the total scattering cross section.

Definition at line 252 of file Material.cpp.

References m_totalScatterXSection.

Referenced by attenuationCoefficient(), Mantid::Algorithms::CalculateCarpenterSampleCorrection::exec(), Mantid::Crystal::SaveHKL::exec(), export_Material(), incohScatterXSection(), Mantid::Algorithms::DiscusMultipleScatteringCorrection::new_vector(), Mantid::Algorithms::AbsorptionCorrection::retrieveBaseProperties(), Mantid::Algorithms::PaalmanPingsAbsorptionCorrection::retrieveBaseProperties(), Mantid::Algorithms::SphericalAbsorption::retrieveBaseProperties(), Mantid::Crystal::AnvredCorrection::retrieveBaseProperties(), Mantid::Algorithms::HRPDSlabCanAbsorption::runFlatPlateAbsorption(), totalScatterLength(), and totalScatterLengthSqrd().

◆ xRayAttenuation()

double Mantid::Kernel::Material::xRayAttenuation	(	const double	distance,
		const double	energy
	)		const

Compute the x-ray attenuation at a given energy over the given distance.

Parameters

distance	Distance (m) travelled
energy	KeV to compute the attenuation

Returns: The dimensionless attenuation factor

Definition at line 290 of file Material.cpp.

References energy, and m_xRayAttenuationProfile.

Member Data Documentation

◆ m_atomTotal

double Mantid::Kernel::Material::m_atomTotal

private

Total number of atoms.

Definition at line 187 of file Material.h.

Referenced by calculateLinearAbsorpXSectionByWL(), calculateTotalScatterXSection(), cohScatterLengthImg(), cohScatterLengthReal(), countAtoms(), incohScatterLengthImg(), incohScatterLengthReal(), and totalAtoms().

◆ m_attenuationOverride

boost::optional<AttenuationProfile> Mantid::Kernel::Material::m_attenuationOverride

private

Definition at line 199 of file Material.h.

Referenced by attenuationCoefficient(), and setAttenuationProfile().

◆ m_chemicalFormula

ChemicalFormula Mantid::Kernel::Material::m_chemicalFormula

private

The normalized chemical formula.

Definition at line 185 of file Material.h.

Referenced by calculateLinearAbsorpXSectionByWL(), calculateTotalScatterXSection(), chemicalFormula(), cohScatterLength(), cohScatterLengthImg(), cohScatterLengthReal(), cohScatterXSection(), countAtoms(), incohScatterLength(), incohScatterLengthImg(), incohScatterLengthReal(), incohScatterXSection(), loadNexus(), Material(), saveNexus(), and totalScatterLength().

◆ m_linearAbsorpXSectionByWL

double Mantid::Kernel::Material::m_linearAbsorpXSectionByWL

private

Definition at line 196 of file Material.h.

Referenced by absorbXSection(), and calculateLinearAbsorpXSectionByWL().

◆ m_name

std::string Mantid::Kernel::Material::m_name

private

Material name.

Definition at line 183 of file Material.h.

Referenced by loadNexus(), name(), and saveNexus().

◆ m_numberDensity

double Mantid::Kernel::Material::m_numberDensity

private

Number density in atoms per A^-3.

Definition at line 189 of file Material.h.

Referenced by loadNexus(), numberDensity(), numberDensityEffective(), and saveNexus().

◆ m_packingFraction

double Mantid::Kernel::Material::m_packingFraction

private

Packing fraction should be between 0 and 2.

Definition at line 191 of file Material.h.

Referenced by loadNexus(), numberDensityEffective(), packingFraction(), and saveNexus().

◆ m_pressure

double Mantid::Kernel::Material::m_pressure

private

Pressure.

Definition at line 195 of file Material.h.

Referenced by loadNexus(), pressure(), and saveNexus().

◆ m_temperature

double Mantid::Kernel::Material::m_temperature

private

Temperature.

Definition at line 193 of file Material.h.

Referenced by loadNexus(), saveNexus(), and temperature().

◆ m_totalScatterXSection

double Mantid::Kernel::Material::m_totalScatterXSection

private

Definition at line 197 of file Material.h.

Referenced by calculateTotalScatterXSection(), and totalScatterXSection().

◆ m_xRayAttenuationProfile

boost::optional<AttenuationProfile> Mantid::Kernel::Material::m_xRayAttenuationProfile

private

Definition at line 200 of file Material.h.

Referenced by hasValidXRayAttenuationProfile(), setXRayAttenuationProfile(), and xRayAttenuation().

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

Framework/Kernel/inc/MantidKernel/Material.h
Framework/Kernel/src/Material.cpp

Classes

Public Types

Public Member Functions

Static Public Member Functions

Material properties

Detailed Description

Member Typedef Documentation

◆ ChemicalFormula

Constructor & Destructor Documentation

◆ Material() [1/3]

◆ Material() [2/3]

◆ Material() [3/3]

◆ ~Material()

Member Function Documentation

◆ absorbXSection()

◆ attenuation()

◆ attenuationCoefficient()

◆ calculateLinearAbsorpXSectionByWL()

◆ calculateTotalScatterXSection()

◆ chemicalFormula()

◆ cohScatterLength()

◆ cohScatterLengthImg()

◆ cohScatterLengthReal()

◆ cohScatterLengthSqrd()

◆ cohScatterXSection()

◆ countAtoms()

◆ hasValidXRayAttenuationProfile()

◆ incohScatterLength()

◆ incohScatterLengthImg()

◆ incohScatterLengthReal()

◆ incohScatterLengthSqrd()

◆ incohScatterXSection()

◆ linearAbsorpCoef() [1/2]

◆ linearAbsorpCoef() [2/2]

◆ loadNexus()

◆ name()

◆ numberDensity()

◆ numberDensityEffective()

◆ packingFraction()

◆ parseChemicalFormula()

◆ pressure()

◆ saveNexus()

◆ setAttenuationProfile()

◆ setXRayAttenuationProfile()

◆ temperature()

◆ totalAtoms()

◆ totalScatterLength()

◆ totalScatterLengthSqrd()

◆ totalScatterXSection()

◆ xRayAttenuation()

Member Data Documentation

◆ m_atomTotal

◆ m_attenuationOverride

◆ m_chemicalFormula

◆ m_linearAbsorpXSectionByWL

◆ m_name

◆ m_numberDensity

◆ m_packingFraction

◆ m_pressure

◆ m_temperature

◆ m_totalScatterXSection

◆ m_xRayAttenuationProfile