Create a material from a set of user defined options. More...

#include <MaterialBuilder.h>

Classes
struct	density_packing

Public Types
enum class	NumberDensityUnit { Atoms , FormulaUnits }

Public Member Functions
Material	build () const
	Build the new Material object from the current set of options.

	MaterialBuilder ()
	Constructor.

MaterialBuilder &	setAbsorptionXSection (double xsec)
	Set a value for the absorption cross section.

MaterialBuilder &	setAtomicNumber (int atomicNumber)
	Set the type of atom by its atomic number.

MaterialBuilder &	setAttenuationProfileFilename (const std::string &filename)
	Set a value for the attenuation profile filename.

void	setAttenuationSearchPath (std::string path)
	Set a value for the attenuation profile search path.

MaterialBuilder &	setCoherentXSection (double xsec)
	Set a value for the coherent scattering cross section.

MaterialBuilder &	setEffectiveNumberDensity (double rho_eff)
	Set the effective number density of the sample in atoms or formula units / Angstrom^3.

MaterialBuilder &	setFormula (const std::string &formula)
	Set the chemical formula of the material.

MaterialBuilder &	setIncoherentXSection (double xsec)
	Set a value for the incoherent scattering cross section.

MaterialBuilder &	setMassDensity (double massDensity)
	Set the mass density of the sample in g / cc.

MaterialBuilder &	setMassNumber (int massNumber)
	Set the isotope by mass number.

MaterialBuilder &	setName (const std::string &name)
	Set the string name given to the material.

MaterialBuilder &	setNumberDensity (double rho)
	Set the number density of the sample in atoms or formula units / Angstrom^3.

MaterialBuilder &	setNumberDensityUnit (NumberDensityUnit unit)
	Set the unit for number density.

MaterialBuilder &	setPackingFraction (double fraction)
	Set the packing fraction of the material (default is 1).

MaterialBuilder &	setTotalScatterXSection (double xsec)
	Set a value for the total scattering cross section.

MaterialBuilder &	setUnitCellVolume (double cellVolume)
	Set the volume of unit cell.

MaterialBuilder &	setXRayAttenuationProfileFilename (const std::string &filename)
	Set a value for the attenuation profile filename.

MaterialBuilder &	setZParameter (double zparam)
	Set the number of formula units in the unit cell.

Private Types
using	Composition = std::tuple< PhysicalConstants::NeutronAtom, double >

Private Member Functions
Material::ChemicalFormula	createCompositionFromAtomicNumber () const
	Create the NeutronAtom object from the atomic number.

PhysicalConstants::NeutronAtom	generateCustomNeutron () const

density_packing	getOrCalculateRhoAndPacking (const Material::ChemicalFormula &formula) const
	Return the manually set density or calculate it from other parameters.

bool	hasOverrideNeutronProperties () const

void	overrideNeutronProperties (PhysicalConstants::NeutronAtom &neutron) const
	Override default neutron properties with those supplied.

Private Attributes
std::optional< double >	m_absSection

std::optional< int >	m_atomicNo

std::string	m_attenuationFileSearchPath

std::optional< std::string >	m_attenuationProfileFileName

std::optional< double >	m_cellVol

std::optional< double >	m_cohXSection

Material::ChemicalFormula	m_formula

std::optional< double >	m_incXSection

std::optional< double >	m_massDensity

int	m_massNo

std::string	m_name

std::optional< double >	m_numberDensity

std::optional< double >	m_numberDensityEff

NumberDensityUnit	m_numberDensityUnit

std::optional< double >	m_packingFraction

std::optional< double >	m_totalXSection

std::optional< std::string >	m_xRayAttenuationProfileFileName

std::optional< double >	m_zParam

Detailed Description

Create a material from a set of user defined options.

Definition at line 24 of file MaterialBuilder.h.

Member Typedef Documentation

◆ Composition

using Mantid::Kernel::MaterialBuilder::Composition = std::tuple<PhysicalConstants::NeutronAtom, double>

private

Definition at line 55 of file MaterialBuilder.h.

Member Enumeration Documentation

◆ NumberDensityUnit

enum class Mantid::Kernel::MaterialBuilder::NumberDensityUnit

strong

Enumerator
Atoms
FormulaUnits

Definition at line 26 of file MaterialBuilder.h.

Constructor & Destructor Documentation

◆ MaterialBuilder()

Mantid::Kernel::MaterialBuilder::MaterialBuilder ( )

Constructor.

Definition at line 30 of file MaterialBuilder.cpp.

Member Function Documentation

◆ build()

Material Mantid::Kernel::MaterialBuilder::build ( ) const

Build the new Material object from the current set of options.

Returns: A new Material object

Definition at line 248 of file MaterialBuilder.cpp.

References createCompositionFromAtomicNumber(), generateCustomNeutron(), getOrCalculateRhoAndPacking(), hasOverrideNeutronProperties(), m_absSection, m_atomicNo, m_attenuationFileSearchPath, m_attenuationProfileFileName, m_cohXSection, m_formula, m_incXSection, m_name, m_numberDensity, m_totalXSection, and m_xRayAttenuationProfileFileName.

Referenced by Mantid::DataHandling::ReadMaterial::buildMaterial(), export_MaterialBuilder(), and Mantid::Kernel::MaterialXMLParser::parse().

◆ createCompositionFromAtomicNumber()

Material::ChemicalFormula Mantid::Kernel::MaterialBuilder::createCompositionFromAtomicNumber ( ) const

private

Create the NeutronAtom object from the atomic number.

Returns: A new NeutronAtom object with the defined proprties

Definition at line 291 of file MaterialBuilder.cpp.

References m_atomicNo, and m_massNo.

Referenced by build().

◆ generateCustomNeutron()

PhysicalConstants::NeutronAtom Mantid::Kernel::MaterialBuilder::generateCustomNeutron ( ) const

private

Definition at line 391 of file MaterialBuilder.cpp.

References Mantid::PhysicalConstants::NeutronAtom::a_number, Mantid::PhysicalConstants::NeutronAtom::abs_scatt_xs, Mantid::PhysicalConstants::NeutronAtom::coh_scatt_xs, Mantid::PhysicalConstants::NeutronAtom::inc_scatt_xs, m_absSection, m_atomicNo, m_cohXSection, m_formula, m_incXSection, m_massNo, m_totalXSection, overrideNeutronProperties(), Mantid::PhysicalConstants::NeutronAtom::tot_scatt_xs, and Mantid::PhysicalConstants::NeutronAtom::z_number.

Referenced by build().

◆ getOrCalculateRhoAndPacking()

MaterialBuilder::density_packing Mantid::Kernel::MaterialBuilder::getOrCalculateRhoAndPacking ( const Material::ChemicalFormula & formula ) const

private

Return the manually set density or calculate it from other parameters.

Parameters

formula The chemical formula to calculate the number density from

Returns: The number density in atoms / Angstrom^3

Definition at line 307 of file MaterialBuilder.cpp.

References count, FormulaUnits, m_cellVol, m_massDensity, m_numberDensity, m_numberDensityEff, m_numberDensityUnit, m_packingFraction, m_zParam, n, Mantid::PhysicalConstants::N_A, and Mantid::Kernel::MaterialBuilder::density_packing::packing_fraction.

Referenced by build().

◆ hasOverrideNeutronProperties()

bool Mantid::Kernel::MaterialBuilder::hasOverrideNeutronProperties ( ) const

private

Definition at line 387 of file MaterialBuilder.cpp.

References m_absSection, m_cohXSection, m_incXSection, and m_totalXSection.

Referenced by build().

◆ overrideNeutronProperties()

void Mantid::Kernel::MaterialBuilder::overrideNeutronProperties ( PhysicalConstants::NeutronAtom & neutron ) const

private

Override default neutron properties with those supplied.

Parameters

neutron A reference to a NeutronAtom object

Definition at line 424 of file MaterialBuilder.cpp.

References Mantid::PhysicalConstants::NeutronAtom::abs_scatt_xs, Mantid::PhysicalConstants::NeutronAtom::coh_scatt_xs, Mantid::PhysicalConstants::NeutronAtom::inc_scatt_xs, m_absSection, m_cohXSection, m_incXSection, m_totalXSection, and Mantid::PhysicalConstants::NeutronAtom::tot_scatt_xs.

Referenced by generateCustomNeutron().

◆ setAbsorptionXSection()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setAbsorptionXSection ( double xsec )

Set a value for the absorption cross section.

Parameters

xsec	Value of the cross section

Returns: A reference to the this object to allow chaining

Definition at line 209 of file MaterialBuilder.cpp.

References m_absSection.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setAtomicNumber()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setAtomicNumber ( int atomicNumber )

Set the type of atom by its atomic number.

Parameters

atomicNumber Z-number of the atom

Returns: A reference to the this object to allow chaining

Definition at line 80 of file MaterialBuilder.cpp.

References m_atomicNo, and m_formula.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setMaterial().

◆ setAttenuationProfileFilename()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setAttenuationProfileFilename ( const std::string & filename )

Set a value for the attenuation profile filename.

Parameters

filename Name of the file containing the attenuation profile

Returns: A reference to the this object to allow chaining

Definition at line 219 of file MaterialBuilder.cpp.

References m_attenuationProfileFileName.

Referenced by Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setAttenuationSearchPath()

void Mantid::Kernel::MaterialBuilder::setAttenuationSearchPath ( std::string path )

Set a value for the attenuation profile search path.

Parameters

path	Path to search

Definition at line 242 of file MaterialBuilder.cpp.

References m_attenuationFileSearchPath.

Referenced by Mantid::Kernel::MaterialXMLParser::parse().

◆ setCoherentXSection()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setCoherentXSection ( double xsec )

Set a value for the coherent scattering cross section.

Parameters

xsec	Value of the cross section

Returns: A reference to the this object to allow chaining

Definition at line 189 of file MaterialBuilder.cpp.

References m_cohXSection.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setEffectiveNumberDensity()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setEffectiveNumberDensity ( double rho_eff )

Set the effective number density of the sample in atoms or formula units / Angstrom^3.

Parameters

rho_eff effective density of the sample in atoms or formula units / Angstrom^3

Returns: A reference to the this object to allow chaining

Definition at line 127 of file MaterialBuilder.cpp.

References Mantid::EMPTY_DBL(), and m_numberDensityEff.

Referenced by Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setFormula()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setFormula ( const std::string & formula )

Set the chemical formula of the material.

Parameters

formula Human-readable name of the material

Returns: A reference to the this object to allow chaining

Definition at line 53 of file MaterialBuilder.cpp.

References m_atomicNo, m_formula, m_name, and Mantid::Kernel::Material::parseChemicalFormula().

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setMaterial().

◆ setIncoherentXSection()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setIncoherentXSection ( double xsec )

Set a value for the incoherent scattering cross section.

Parameters

xsec	Value of the cross section

Returns: A reference to the this object to allow chaining

Definition at line 199 of file MaterialBuilder.cpp.

References m_incXSection.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setMassDensity()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setMassDensity ( double massDensity )

Set the mass density of the sample in g / cc.

Parameters

massDensity The mass density in g / cc

Returns: A reference to the this object to allow chaining

Definition at line 168 of file MaterialBuilder.cpp.

References m_massDensity.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setMassNumber()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setMassNumber ( int massNumber )

Set the isotope by mass number.

Parameters

massNumber Isotope number of the atom

Returns: A reference to the this object to allow chaining

Definition at line 94 of file MaterialBuilder.cpp.

References m_massNo.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setMaterial().

◆ setName()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setName ( const std::string & name )

Set the string name given to the material.

Parameters

name	Human-readable name of the material. Empty string not allowed

Returns: A reference to the this object to allow chaining

Definition at line 40 of file MaterialBuilder.cpp.

References m_name, and name.

Referenced by export_MaterialBuilder(), and Mantid::Kernel::MaterialXMLParser::parse().

◆ setNumberDensity()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setNumberDensity ( double rho )

Set the number density of the sample in atoms or formula units / Angstrom^3.

Parameters

rho	density of the sample in atoms or formula units / Angstrom^3

Returns: A reference to the this object to allow chaining

Definition at line 104 of file MaterialBuilder.cpp.

References Mantid::EMPTY_DBL(), m_numberDensity, and rho.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setNumberDensityUnit()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setNumberDensityUnit ( NumberDensityUnit unit )

Set the unit for number density.

Parameters

unit	atoms or formula units / Anstrom^3

Returns: A reference to this object to allow chaining

Definition at line 115 of file MaterialBuilder.cpp.

References m_numberDensityUnit.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setPackingFraction()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setPackingFraction ( double fraction )

Set the packing fraction of the material (default is 1).

This is used to infer the effective number density

Definition at line 137 of file MaterialBuilder.cpp.

References Mantid::EMPTY_DBL(), and m_packingFraction.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setTotalScatterXSection()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setTotalScatterXSection ( double xsec )

Set a value for the total scattering cross section.

Parameters

xsec	Value of the cross section

Returns: A reference to the this object to allow chaining

Definition at line 178 of file MaterialBuilder.cpp.

References Mantid::EMPTY_DBL(), and m_totalXSection.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setUnitCellVolume()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setUnitCellVolume ( double cellVolume )

Set the volume of unit cell.

Parameters

cellVolume The volume of the unit cell

Returns: A reference to the this object to allow chaining

Definition at line 158 of file MaterialBuilder.cpp.

References m_cellVol.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

◆ setXRayAttenuationProfileFilename()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setXRayAttenuationProfileFilename ( const std::string & filename )

Set a value for the attenuation profile filename.

Parameters

filename Name of the file containing the attenuation profile

Returns: A reference to the this object to allow chaining

Definition at line 231 of file MaterialBuilder.cpp.

References m_xRayAttenuationProfileFileName.

Referenced by Mantid::DataHandling::ReadMaterial::setScatteringInfo().

◆ setZParameter()

MaterialBuilder & Mantid::Kernel::MaterialBuilder::setZParameter ( double zparam )

Set the number of formula units in the unit cell.

Parameters

zparam Number of formula units

Returns: A reference to the this object to allow chaining

Definition at line 148 of file MaterialBuilder.cpp.

References m_zParam.

Referenced by export_MaterialBuilder(), and Mantid::DataHandling::ReadMaterial::setNumberDensity().

Member Data Documentation

◆ m_absSection

std::optional<double> Mantid::Kernel::MaterialBuilder::m_absSection

private

Definition at line 78 of file MaterialBuilder.h.

Referenced by build(), generateCustomNeutron(), hasOverrideNeutronProperties(), overrideNeutronProperties(), and setAbsorptionXSection().

◆ m_atomicNo

std::optional<int> Mantid::Kernel::MaterialBuilder::m_atomicNo

private

Definition at line 73 of file MaterialBuilder.h.

Referenced by build(), createCompositionFromAtomicNumber(), generateCustomNeutron(), setAtomicNumber(), and setFormula().

◆ m_attenuationFileSearchPath

std::string Mantid::Kernel::MaterialBuilder::m_attenuationFileSearchPath

private

Definition at line 82 of file MaterialBuilder.h.

Referenced by build(), and setAttenuationSearchPath().

◆ m_attenuationProfileFileName

std::optional<std::string> Mantid::Kernel::MaterialBuilder::m_attenuationProfileFileName

private

Definition at line 80 of file MaterialBuilder.h.

Referenced by build(), and setAttenuationProfileFilename().

◆ m_cellVol

std::optional<double> Mantid::Kernel::MaterialBuilder::m_cellVol

private

Definition at line 77 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setUnitCellVolume().

◆ m_cohXSection

std::optional<double> Mantid::Kernel::MaterialBuilder::m_cohXSection

private

Definition at line 78 of file MaterialBuilder.h.

Referenced by build(), generateCustomNeutron(), hasOverrideNeutronProperties(), overrideNeutronProperties(), and setCoherentXSection().

◆ m_formula

Material::ChemicalFormula Mantid::Kernel::MaterialBuilder::m_formula

private

Definition at line 72 of file MaterialBuilder.h.

Referenced by build(), generateCustomNeutron(), setAtomicNumber(), and setFormula().

◆ m_incXSection

std::optional<double> Mantid::Kernel::MaterialBuilder::m_incXSection

private

Definition at line 78 of file MaterialBuilder.h.

Referenced by build(), generateCustomNeutron(), hasOverrideNeutronProperties(), overrideNeutronProperties(), and setIncoherentXSection().

◆ m_massDensity

std::optional<double> Mantid::Kernel::MaterialBuilder::m_massDensity

private

Definition at line 77 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setMassDensity().

◆ m_massNo

int Mantid::Kernel::MaterialBuilder::m_massNo

private

Definition at line 74 of file MaterialBuilder.h.

Referenced by createCompositionFromAtomicNumber(), generateCustomNeutron(), and setMassNumber().

◆ m_name

std::string Mantid::Kernel::MaterialBuilder::m_name

private

Definition at line 71 of file MaterialBuilder.h.

Referenced by build(), setFormula(), and setName().

◆ m_numberDensity

std::optional<double> Mantid::Kernel::MaterialBuilder::m_numberDensity

private

Definition at line 75 of file MaterialBuilder.h.

Referenced by build(), getOrCalculateRhoAndPacking(), and setNumberDensity().

◆ m_numberDensityEff

std::optional<double> Mantid::Kernel::MaterialBuilder::m_numberDensityEff

private

Definition at line 76 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setEffectiveNumberDensity().

◆ m_numberDensityUnit

NumberDensityUnit Mantid::Kernel::MaterialBuilder::m_numberDensityUnit

private

Definition at line 79 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setNumberDensityUnit().

◆ m_packingFraction

std::optional<double> Mantid::Kernel::MaterialBuilder::m_packingFraction

private

Definition at line 75 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setPackingFraction().

◆ m_totalXSection

std::optional<double> Mantid::Kernel::MaterialBuilder::m_totalXSection

private

Definition at line 78 of file MaterialBuilder.h.

Referenced by build(), generateCustomNeutron(), hasOverrideNeutronProperties(), overrideNeutronProperties(), and setTotalScatterXSection().

◆ m_xRayAttenuationProfileFileName

std::optional<std::string> Mantid::Kernel::MaterialBuilder::m_xRayAttenuationProfileFileName

private

Definition at line 81 of file MaterialBuilder.h.

Referenced by build(), and setXRayAttenuationProfileFilename().

◆ m_zParam

std::optional<double> Mantid::Kernel::MaterialBuilder::m_zParam

private

Definition at line 77 of file MaterialBuilder.h.

Referenced by getOrCalculateRhoAndPacking(), and setZParameter().

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

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

Classes

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ Composition

Member Enumeration Documentation

◆ NumberDensityUnit

Constructor & Destructor Documentation

◆ MaterialBuilder()

Member Function Documentation

◆ build()

◆ createCompositionFromAtomicNumber()

◆ generateCustomNeutron()

◆ getOrCalculateRhoAndPacking()

◆ hasOverrideNeutronProperties()

◆ overrideNeutronProperties()

◆ setAbsorptionXSection()

◆ setAtomicNumber()

◆ setAttenuationProfileFilename()

◆ setAttenuationSearchPath()

◆ setCoherentXSection()

◆ setEffectiveNumberDensity()

◆ setFormula()

◆ setIncoherentXSection()

◆ setMassDensity()

◆ setMassNumber()

◆ setName()

◆ setNumberDensity()

◆ setNumberDensityUnit()

◆ setPackingFraction()

◆ setTotalScatterXSection()

◆ setUnitCellVolume()

◆ setXRayAttenuationProfileFilename()

◆ setZParameter()

Member Data Documentation

◆ m_absSection

◆ m_atomicNo

◆ m_attenuationFileSearchPath

◆ m_attenuationProfileFileName

◆ m_cellVol

◆ m_cohXSection

◆ m_formula

◆ m_incXSection

◆ m_massDensity

◆ m_massNo

◆ m_name

◆ m_numberDensity

◆ m_numberDensityEff

◆ m_numberDensityUnit

◆ m_packingFraction

◆ m_totalXSection

◆ m_xRayAttenuationProfileFileName

◆ m_zParam