This class stores information about the sample used in particular run. More...

#include <Sample.h>

Public Member Functions
void	addSample (const std::shared_ptr< Sample > &childSample)
	Adds a sample to the list.

const std::string &	getName () const
	Returns the name of the sample.

const Geometry::IObject &	getShape () const
	Return the sample shape.

const Geometry::IObject_sptr	getShapePtr () const
	Return a pointer to the sample shape.

bool	hasShape () const
	Check if sample has a valid shape.

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

Sample &	operator= (const Sample &rhs)
	Assignment operator.

Sample &	operator[] (const int index)
	index operator for accessing multiple samples

	Sample ()
	Default constructor.

	Sample (const Sample &copy)
	Copy constructor.

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

void	setName (const std::string &name)
	Set the name of the sample.

void	setShape (const Geometry::IObject_sptr &shape)
	Update the shape of the object.

std::size_t	size () const
	the number of samples

	~Sample ()
	Destructor.

Material properties.
const Kernel::Material &	getMaterial () const
	Return the material (convenience method)

Access the environment information
bool	hasEnvironment () const

const Geometry::SampleEnvironment &	getEnvironment () const
	Get a reference to the sample's environment.

void	setEnvironment (std::shared_ptr< Geometry::SampleEnvironment > env)
	Set the environment used to contain the sample.

Access the sample's lattice structure and orientation
const Geometry::OrientedLattice &	getOrientedLattice () const
	Get a reference to the sample's OrientedLattice.

Geometry::OrientedLattice &	getOrientedLattice ()
	Get a reference to the sample's OrientedLattice.

void	setOrientedLattice (std::unique_ptr< Geometry::OrientedLattice > lattice)
	Set the pointer to OrientedLattice defining the sample's lattice and orientation.

bool	hasOrientedLattice () const

Access the sample's crystal structure
const Geometry::CrystalStructure &	getCrystalStructure () const

void	setCrystalStructure (const Geometry::CrystalStructure &newCrystalStructure)
	Resets the internal pointer to the new CrystalStructure (it's copied).

bool	hasCrystalStructure () const
	Returns true if the sample actually holds a CrystalStructure.

void	clearCrystalStructure ()
	Destroys the internally stored CrystalStructure-object.

Legacy functions
std::string	m_name
	The sample name.

Geometry::IObject_sptr	m_shape
	The sample shape object.

std::shared_ptr< Geometry::SampleEnvironment >	m_environment
	An owned pointer to the SampleEnvironment object.

std::unique_ptr< Geometry::OrientedLattice >	m_lattice
	Pointer to the OrientedLattice of the sample, NULL if not set.

std::unique_ptr< Geometry::CrystalStructure >	m_crystalStructure
	CrystalStructure of the sample.

std::vector< std::shared_ptr< Sample > >	m_samples
	Vector of child samples.

int	m_geom_id
	The sample geometry flag.

double	m_thick
	The sample thickness from the SPB_STRUCT in the raw file.

double	m_height
	The sample height from the SPB_STRUCT in the raw file.

double	m_width
	The sample width from the SPB_STRUCT in the raw file.

void	setGeometryFlag (int geom_id)
	Sets the geometry flag.

int	getGeometryFlag () const
	Returns the geometry flag.

void	setThickness (double thick)
	Sets the thickness.

double	getThickness () const
	Returns the thickness.

void	setHeight (double height)
	Sets the height.

double	getHeight () const
	Returns the height.

void	setWidth (double width)
	Sets the width.

double	getWidth () const
	Returns the width.

void	clearOrientedLattice ()
	Delete the oriented lattice.

bool	operator== (const Sample &other) const

bool	operator!= (const Sample &other) const

Detailed Description

This class stores information about the sample used in particular run.

It is a type of ObjComponent meaning it has a shape, a position and a material.

Definition at line 33 of file Sample.h.

Constructor & Destructor Documentation

◆ Sample() [1/2]

Mantid::API::Sample::Sample ( )

Default constructor.

Required for cow_ptr.

Definition at line 29 of file Sample.cpp.

◆ Sample() [2/2]

Mantid::API::Sample::Sample ( const Sample & copy )

Copy constructor.

Parameters

copy	:: const reference to the sample object

Definition at line 37 of file Sample.cpp.

References getCrystalStructure(), getOrientedLattice(), hasCrystalStructure(), m_crystalStructure, and m_lattice.

◆ ~Sample()

Mantid::API::Sample::~Sample ( )

default

Destructor.

Member Function Documentation

◆ addSample()

void Mantid::API::Sample::addSample ( const std::shared_ptr< Sample > & childSample )

Adds a sample to the list.

Adds a sample to the sample collection.

Parameters

childSample The child sample to be added

Definition at line 278 of file Sample.cpp.

References m_samples.

Referenced by loadNexus().

◆ clearCrystalStructure()

void Mantid::API::Sample::clearCrystalStructure ( )

Destroys the internally stored CrystalStructure-object.

Definition at line 201 of file Sample.cpp.

References m_crystalStructure.

Referenced by export_Sample().

◆ clearOrientedLattice()

void Mantid::API::Sample::clearOrientedLattice ( )

Delete the oriented lattice.

Definition at line 407 of file Sample.cpp.

References m_lattice.

Referenced by Mantid::Crystal::ClearUB::clearSingleExperimentInfo(), and export_Sample().

◆ getCrystalStructure()

const Geometry::CrystalStructure & Mantid::API::Sample::getCrystalStructure ( ) const

Definition at line 180 of file Sample.cpp.

References hasCrystalStructure(), and m_crystalStructure.

Referenced by export_Sample(), Sample(), and Mantid::Crystal::PredictPeaks::setStructureFactorCalculatorFromSample().

◆ getEnvironment()

const SampleEnvironment & Mantid::API::Sample::getEnvironment ( ) const

Get a reference to the sample's environment.

Return a reference to the sample environment that this sample is attached to.

Returns: A const reference to a SampleEnvironment object

Exceptions

std::runtime_error If the environment has not been defined

Definition at line 135 of file Sample.cpp.

References m_environment.

Referenced by Mantid::Algorithms::AbsorptionCorrection::constructSample(), Mantid::Algorithms::PaalmanPingsAbsorptionCorrection::constructSample(), Mantid::Algorithms::CopySample::copyParameters(), Mantid::Algorithms::BeamProfileFactory::createBeamProfile(), export_Sample(), Mantid::DataHandling::LoadSampleEnvironment::loadEnvironmentFromSTL(), Mantid::Algorithms::MCInteractionStatistics::MCInteractionStatistics(), Mantid::DataHandling::SetSample::setSampleEnvironmentFromFile(), and Mantid::DataHandling::SetSample::setSampleEnvironmentFromXML().

◆ getGeometryFlag()

int Mantid::API::Sample::getGeometryFlag ( ) const

Returns the geometry flag.

Get the geometry flag that is specified in the raw file within the SPB_STRUCT 1 = cylinder, 2 = flat plate, 3 = disc, 4 = single crystal.

Returns: The flag for the sample geometry

Definition at line 215 of file Sample.cpp.

References m_geom_id.

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

◆ getHeight()

double Mantid::API::Sample::getHeight ( ) const

Returns the height.

Get the height value.

Returns: The parameter height parameter

Definition at line 239 of file Sample.cpp.

References m_height.

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

◆ getMaterial()

const Material & Mantid::API::Sample::getMaterial ( ) const

Return the material (convenience method)

Return the material.

Returns: A reference to the material the sample is composed of

Definition at line 126 of file Sample.cpp.

References m_shape.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), Mantid::DataHandling::SetSample::setSampleShape(), and Mantid::DataHandling::CreateSampleShape::setSampleShape().

◆ getName()

const std::string & Mantid::API::Sample::getName ( ) const

Returns the name of the sample.

Returns: The name of this sample

Definition at line 85 of file Sample.cpp.

References m_name.

Referenced by Mantid::Algorithms::CompareWorkspaces::checkSample(), Mantid::Algorithms::CopySample::copyParameters(), and export_Sample().

◆ getOrientedLattice() [1/2]

OrientedLattice & Mantid::API::Sample::getOrientedLattice ( )

Get a reference to the sample's OrientedLattice.

Return a reference to the OrientedLattice of this sample.

Returns: A reference to a OrientedLattice object

Exceptions

std::runtime_error If the OrientedLattice has not been defined

Definition at line 164 of file Sample.cpp.

References m_lattice.

◆ getOrientedLattice() [2/2]

const OrientedLattice & Mantid::API::Sample::getOrientedLattice ( ) const

Get a reference to the sample's OrientedLattice.

Return a const reference to the OrientedLattice of this sample.

Returns: A const reference to a OrientedLattice object

Exceptions

std::runtime_error If the OrientedLattice has not been defined

Definition at line 153 of file Sample.cpp.

References m_lattice.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), Mantid::DataObjects::LeanElasticPeaksWorkspace::createPeakHKL(), Mantid::DataObjects::PeaksWorkspace::createPeakHKL(), Mantid::Crystal::PredictPeaks::exec(), Mantid::Crystal::PredictSatellitePeaks::exec(), Mantid::Crystal::PredictSatellitePeaks::exec_peaks(), export_Sample(), Mantid::DataObjects::PeaksWorkspace::peakInfo(), Sample(), Mantid::Crystal::PredictPeaks::setStructureFactorCalculatorFromSample(), and Mantid::API::ExperimentInfo::toString().

◆ getShape()

const IObject & Mantid::API::Sample::getShape ( ) const

Return the sample shape.

Get a reference to the sample shape object.

It is assumed that this is defined within its own coordinate system with its centre at [0,0,0]

Returns: A reference to the object describing the shape

Definition at line 101 of file Sample.cpp.

References m_shape.

Referenced by Mantid::Algorithms::AbsorptionCorrection::constructSample(), Mantid::Algorithms::PaalmanPingsAbsorptionCorrection::constructSample(), Mantid::Algorithms::CopySample::copyParameters(), Mantid::Algorithms::BeamProfileFactory::createBeamProfile(), and Mantid::Algorithms::EstimateScatteringVolumeCentreOfMass::extractValidSampleObject().

◆ getShapePtr()

const IObject_sptr Mantid::API::Sample::getShapePtr ( ) const

Return a pointer to the sample shape.

Get a pointer to the sample shape object.

It is assumed that this is defined within its own coordinate system with its centre at [0,0,0]

Returns: A pointer to the object describing the shape

Definition at line 109 of file Sample.cpp.

References m_shape.

Referenced by export_Sample(), and Mantid::Algorithms::EstimateScatteringVolumeCentreOfMass::extractValidSampleObject().

◆ getThickness()

double Mantid::API::Sample::getThickness ( ) const

Returns the thickness.

Get the thickness value.

Returns: The parameter thickness parameter

Definition at line 227 of file Sample.cpp.

References m_thick.

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

◆ getWidth()

double Mantid::API::Sample::getWidth ( ) const

Returns the width.

Get the height value.

Returns: The parameter height parameter

Definition at line 251 of file Sample.cpp.

References m_width.

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

◆ hasCrystalStructure()

bool Mantid::API::Sample::hasCrystalStructure ( ) const

Returns true if the sample actually holds a CrystalStructure.

Definition at line 194 of file Sample.cpp.

References m_crystalStructure.

Referenced by export_Sample(), getCrystalStructure(), Sample(), and Mantid::Crystal::PredictPeaks::setStructureFactorCalculatorFromSample().

◆ hasEnvironment()

bool Mantid::API::Sample::hasEnvironment ( ) const

Definition at line 128 of file Sample.cpp.

References m_environment.

Referenced by Mantid::Algorithms::BeamProfileFactory::createBeamProfile(), and export_Sample().

◆ hasOrientedLattice()

bool Mantid::API::Sample::hasOrientedLattice ( ) const

Returns: true if the sample has an OrientedLattice

Definition at line 178 of file Sample.cpp.

References m_lattice.

Referenced by Mantid::Crystal::ClearUB::clearSingleExperimentInfo(), Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), Mantid::API::MatrixWorkspace::hasOrientedLattice(), and saveNexus().

◆ hasShape()

bool Mantid::API::Sample::hasShape ( ) const

Check if sample has a valid shape.

Definition at line 93 of file Sample.cpp.

References m_shape.

Referenced by export_Sample().

◆ loadNexus()

int Mantid::API::Sample::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

Returns: the version tag of the sample group

Definition at line 326 of file Sample.cpp.

References addSample(), Mantid::Geometry::ShapeFactory::createShape(), group, Mantid::Kernel::Material::loadNexus(), m_geom_id, m_height, m_lattice, m_name, m_shape, m_thick, m_width, Mantid::Kernel::Strings::strip(), and Mantid::Kernel::Strings::toString().

Referenced by Mantid::API::ExperimentInfo::loadSampleAndLogInfoNexus(), and Mantid::API::ExperimentInfo::loadSampleAndLogInfoNexus().

◆ operator!=()

bool Mantid::API::Sample::operator!= ( const Sample & other ) const

Definition at line 436 of file Sample.cpp.

References operator==().

◆ operator=()

Sample & Mantid::API::Sample::operator= ( const Sample & rhs )

Assignment operator.

Parameters

rhs	:: const reference to the sample object

Returns: A reference to this object, which will have the same state as the argument

Definition at line 57 of file Sample.cpp.

References m_crystalStructure, m_environment, m_geom_id, m_height, m_lattice, m_name, m_samples, m_shape, m_thick, m_width, and rhs.

◆ operator==()

bool Mantid::API::Sample::operator== ( const Sample & other ) const

Definition at line 413 of file Sample.cpp.

References Mantid::DataHandling::compare(), m_crystalStructure, m_environment, m_geom_id, m_height, m_lattice, m_name, m_samples, m_shape, m_thick, m_width, and Mantid::Geometry::x.

Referenced by operator!=().

◆ operator[]()

Sample & Mantid::API::Sample::operator[] ( const int index )

index operator for accessing multiple samples

Gets the desired sample, 0 is the current sample.

Parameters

index The index of the desired sample

Returns: The desired sample

Definition at line 258 of file Sample.cpp.

References index, and m_samples.

◆ saveNexus()

void Mantid::API::Sample::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 285 of file Sample.cpp.

References group, hasOrientedLattice(), m_geom_id, m_height, m_lattice, m_name, m_samples, m_shape, m_thick, m_width, saveNexus(), and Mantid::Kernel::Strings::toString().

Referenced by Mantid::API::ExperimentInfo::saveExperimentInfoNexus(), Mantid::API::ExperimentInfo::saveExperimentInfoNexus(), and saveNexus().

◆ setCrystalStructure()

void Mantid::API::Sample::setCrystalStructure ( const Geometry::CrystalStructure & newCrystalStructure )

Resets the internal pointer to the new CrystalStructure (it's copied).

Definition at line 189 of file Sample.cpp.

References m_crystalStructure.

Referenced by export_Sample().

◆ setEnvironment()

void Mantid::API::Sample::setEnvironment ( std::shared_ptr< Geometry::SampleEnvironment > env )

Set the environment used to contain the sample.

Attach an environment onto this sample.

Parameters

env	:: A pointer to a created sample environment. This takes ownership of the object.

Definition at line 147 of file Sample.cpp.

References m_environment.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), Mantid::DataHandling::LoadSampleEnvironment::loadEnvironmentFromSTL(), Mantid::DataHandling::SetSample::setSampleEnvironmentFromFile(), and Mantid::DataHandling::SetSample::setSampleEnvironmentFromXML().

◆ setGeometryFlag()

void Mantid::API::Sample::setGeometryFlag ( int geom_id )

Sets the geometry flag.

Set the geometry flag that is specfied in the raw file within the SPB_STRUCT 1 = cylinder, 2 = flat plate, 3 = disc, 4 = single crystal.

Parameters

geom_id :: The flag for the geometry

Definition at line 208 of file Sample.cpp.

References m_geom_id.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), and Mantid::DataHandling::LoadISISNexusHelper::loadSampleGeometry().

◆ setHeight()

void Mantid::API::Sample::setHeight ( double height )

Sets the height.

Set the height value.

Parameters

height :: The parameter e_height in the SPB_STRUCT

Definition at line 233 of file Sample.cpp.

References height, and m_height.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), and Mantid::DataHandling::LoadISISNexusHelper::loadSampleGeometry().

◆ setName()

void Mantid::API::Sample::setName ( const std::string & name )

Set the name of the sample.

Update the name of the sample.

Parameters

name	:: The name of the sample

Definition at line 91 of file Sample.cpp.

References m_name, and name.

Referenced by Mantid::Algorithms::CopySample::copyParameters().

◆ setOrientedLattice()

void Mantid::API::Sample::setOrientedLattice ( std::unique_ptr< Geometry::OrientedLattice > lattice )

Set the pointer to OrientedLattice defining the sample's lattice and orientation.

Attach an OrientedLattice onto this sample.

Parameters

lattice :: A pointer to a OrientedLattice.

Definition at line 175 of file Sample.cpp.

References m_lattice.

Referenced by Mantid::Algorithms::CopySample::copyParameters().

◆ setShape()

void Mantid::API::Sample::setShape ( const Geometry::IObject_sptr & shape )

Update the shape of the object.

Set the object that describes the sample shape.

The object is defined within its own coordinate system

Parameters

shape :: The object describing the shape

Definition at line 115 of file Sample.cpp.

References Mantid::Geometry::ShapeFactory::createShape(), and m_shape.

Referenced by Mantid::Algorithms::AbsorptionCorrection::constructSample(), Mantid::Algorithms::CopySample::copyParameters(), Mantid::DataHandling::LoadSampleShape::exec(), export_Sample(), Mantid::DataHandling::SetSample::setSampleShape(), and Mantid::DataHandling::CreateSampleShape::setSampleShape().

◆ setThickness()

void Mantid::API::Sample::setThickness ( double thick )

Sets the thickness.

Set the thickness value.

Parameters

thick :: The parameter e_thick in the SPB_STRUCT

Definition at line 221 of file Sample.cpp.

References m_thick.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), and Mantid::DataHandling::LoadISISNexusHelper::loadSampleGeometry().

◆ setWidth()

void Mantid::API::Sample::setWidth ( double width )

Sets the width.

Set the width value.

Parameters

width :: The parameter e_width in the SPB_STRUCT

Definition at line 245 of file Sample.cpp.

References m_width.

Referenced by Mantid::Algorithms::CopySample::copyParameters(), export_Sample(), and Mantid::DataHandling::LoadISISNexusHelper::loadSampleGeometry().

◆ size()

std::size_t Mantid::API::Sample::size ( ) const

the number of samples

Gets the number of samples in this collection.

Returns: The count of samples

Definition at line 272 of file Sample.cpp.

References m_samples.

Referenced by export_Sample().

Member Data Documentation

◆ m_crystalStructure

std::unique_ptr<Geometry::CrystalStructure> Mantid::API::Sample::m_crystalStructure

private

CrystalStructure of the sample.

Definition at line 136 of file Sample.h.

Referenced by clearCrystalStructure(), getCrystalStructure(), hasCrystalStructure(), operator=(), operator==(), Sample(), and setCrystalStructure().

◆ m_environment

std::shared_ptr<Geometry::SampleEnvironment> Mantid::API::Sample::m_environment

private

An owned pointer to the SampleEnvironment object.

Definition at line 131 of file Sample.h.

Referenced by getEnvironment(), hasEnvironment(), operator=(), operator==(), and setEnvironment().

◆ m_geom_id

int Mantid::API::Sample::m_geom_id

private

The sample geometry flag.

Definition at line 142 of file Sample.h.

Referenced by getGeometryFlag(), loadNexus(), operator=(), operator==(), saveNexus(), and setGeometryFlag().

◆ m_height

double Mantid::API::Sample::m_height

private

The sample height from the SPB_STRUCT in the raw file.

Definition at line 146 of file Sample.h.

Referenced by getHeight(), loadNexus(), operator=(), operator==(), saveNexus(), and setHeight().

◆ m_lattice

std::unique_ptr<Geometry::OrientedLattice> Mantid::API::Sample::m_lattice

private

Pointer to the OrientedLattice of the sample, NULL if not set.

Definition at line 133 of file Sample.h.

Referenced by clearOrientedLattice(), getOrientedLattice(), getOrientedLattice(), hasOrientedLattice(), loadNexus(), operator=(), operator==(), Sample(), saveNexus(), and setOrientedLattice().

◆ m_name

std::string Mantid::API::Sample::m_name

private

The sample name.

Definition at line 127 of file Sample.h.

Referenced by getName(), loadNexus(), operator=(), operator==(), saveNexus(), and setName().

◆ m_samples

std::vector<std::shared_ptr<Sample> > Mantid::API::Sample::m_samples

private

Vector of child samples.

Definition at line 139 of file Sample.h.

Referenced by addSample(), operator=(), operator==(), operator[](), saveNexus(), and size().

◆ m_shape

Geometry::IObject_sptr Mantid::API::Sample::m_shape

private

The sample shape object.

Definition at line 129 of file Sample.h.

Referenced by getMaterial(), getShape(), getShapePtr(), hasShape(), loadNexus(), operator=(), operator==(), saveNexus(), and setShape().

◆ m_thick

double Mantid::API::Sample::m_thick

private

The sample thickness from the SPB_STRUCT in the raw file.

Definition at line 144 of file Sample.h.

Referenced by getThickness(), loadNexus(), operator=(), operator==(), saveNexus(), and setThickness().

◆ m_width

double Mantid::API::Sample::m_width

private

The sample width from the SPB_STRUCT in the raw file.

Definition at line 148 of file Sample.h.

Referenced by getWidth(), loadNexus(), operator=(), operator==(), saveNexus(), and setWidth().

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

Framework/API/inc/MantidAPI/Sample.h
Framework/API/src/Sample.cpp

Public Member Functions

Legacy functions

Detailed Description

Constructor & Destructor Documentation

◆ Sample() [1/2]

◆ Sample() [2/2]

◆ ~Sample()

Member Function Documentation

◆ addSample()

◆ clearCrystalStructure()

◆ clearOrientedLattice()

◆ getCrystalStructure()

◆ getEnvironment()

◆ getGeometryFlag()

◆ getHeight()

◆ getMaterial()

◆ getName()

◆ getOrientedLattice() [1/2]

◆ getOrientedLattice() [2/2]

◆ getShape()

◆ getShapePtr()

◆ getThickness()

◆ getWidth()

◆ hasCrystalStructure()

◆ hasEnvironment()

◆ hasOrientedLattice()

◆ hasShape()

◆ loadNexus()

◆ operator!=()

◆ operator=()

◆ operator==()

◆ operator[]()

◆ saveNexus()

◆ setCrystalStructure()

◆ setEnvironment()

◆ setGeometryFlag()

◆ setHeight()

◆ setName()

◆ setOrientedLattice()

◆ setShape()

◆ setThickness()

◆ setWidth()

◆ size()

Member Data Documentation

◆ m_crystalStructure

◆ m_environment

◆ m_geom_id

◆ m_height

◆ m_lattice

◆ m_name

◆ m_samples

◆ m_shape

◆ m_thick

◆ m_width