#include <LatticeDomainCreator.h>

Inheritance diagram for Mantid::CurveFitting::LatticeDomainCreator:

Public Member Functions
void	createDomain (std::shared_ptr< API::FunctionDomain > &domain, std::shared_ptr< API::FunctionValues > &values, size_t i0) override
	Creates a LatticeDomain from the assigned Workspace. More...

API::Workspace_sptr	createOutputWorkspace (const std::string &baseName, API::IFunction_sptr function, std::shared_ptr< API::FunctionDomain > domain, std::shared_ptr< API::FunctionValues > values, const std::string &outputWorkspacePropertyName) override
	Creates an output workspace from calculated and observed values. More...

size_t	getDomainSize () const override
	Return the size of the domain to be created. More...

	LatticeDomainCreator (Kernel::IPropertyManager *manager, const std::string &workspacePropertyName, DomainType domainType=Simple)
	Constructor. More...

Public Member Functions inherited from Mantid::API::IDomainCreator
virtual void	createDomain (std::shared_ptr< API::FunctionDomain > &domain, std::shared_ptr< API::FunctionValues > &values, size_t i0=0)=0
	Create a domain and values from the input workspace. More...

virtual std::shared_ptr< API::Workspace >	createOutputWorkspace (const std::string &baseName, API::IFunction_sptr function, std::shared_ptr< API::FunctionDomain > domain, std::shared_ptr< API::FunctionValues > values, const std::string &outputWorkspacePropertyName="OutputWorkspace")
	Create an output workspace filled with data simulated with the fitting function. More...

virtual void	declareDatasetProperties (const std::string &suffix="", bool addProp=true)
	Declare properties that specify the dataset within the workspace to fit to. More...

virtual size_t	getDomainSize () const =0
	Return the size of the domain to be created. More...

	IDomainCreator (Kernel::IPropertyManager *manager, std::vector< std::string > workspacePropertyNames, DomainType domainType=Simple)
	Constrcutor. More...

void	ignoreInvalidData (bool yes)
	Set to ignore invalid data. More...

virtual void	initFunction (API::IFunction_sptr function)
	Initialize the function. More...

virtual void	initialize (Kernel::IPropertyManager *, const std::string &, DomainType)
	Initialize. More...

void	separateCompositeMembersInOutput (const bool value, const bool conv=false)
	Toggle output of either just composite or composite + members. More...

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

Protected Member Functions
void	createDomainFromPeaksWorkspace (const API::IPeaksWorkspace_sptr &workspace, std::shared_ptr< API::FunctionDomain > &domain, std::shared_ptr< API::FunctionValues > &values, size_t i0)
	Creates a LatticeDomain from an IPeaksWorkspace, using HKL and d-values. More...

void	createDomainFromPeakTable (const API::ITableWorkspace_sptr &workspace, std::shared_ptr< API::FunctionDomain > &domain, std::shared_ptr< API::FunctionValues > &values, size_t i0)
	Creates a domain from an ITableWorkspace. More...

void	setWorkspaceFromPropertyManager ()
	Get the workspace with peak data from the property manager. More...

Protected Member Functions inherited from Mantid::API::IDomainCreator
void	declareProperty (Kernel::Property *prop, const std::string &doc)
	Declare a property to the algorithm. More...

Protected Attributes
API::Workspace_sptr	m_workspace

std::string	m_workspacePropertyName

Protected Attributes inherited from Mantid::API::IDomainCreator
bool	m_convolutionCompositeMembers
	Perform convolution of output composite components. More...

DomainType	m_domainType
	Domain type. More...

bool	m_ignoreInvalidData
	Flag to ignore nans, infinities and zero errors. More...

Kernel::IPropertyManager *	m_manager
	Pointer to a property manager. More...

bool	m_outputCompositeMembers
	Output separate composite function values. More...

std::vector< std::string >	m_workspacePropertyNames
	Property names for workspaces to get the data from. More...

Additional Inherited Members
Public Types inherited from Mantid::API::IDomainCreator
enum	DomainType { Simple = 0 , Sequential , Parallel }
	Type of domain to create. More...

Detailed Description

LatticeDomainCreator.

Domain creator for LatticeDomain, which processes IPeaksWorkspace or an ITableWorkspace with certain columns (HKL, d).

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 15/04/2015

Definition at line 27 of file LatticeDomainCreator.h.

Constructor & Destructor Documentation

◆ LatticeDomainCreator()

Mantid::CurveFitting::LatticeDomainCreator::LatticeDomainCreator	(	Kernel::IPropertyManager *	manager,
		const std::string &	workspacePropertyName,
		DomainType	domainType = `Simple`
	)

Constructor.

Definition at line 28 of file LatticeDomainCreator.cpp.

Member Function Documentation

◆ createDomain()

void Mantid::CurveFitting::LatticeDomainCreator::createDomain	(	std::shared_ptr< API::FunctionDomain > &	domain,
		std::shared_ptr< API::FunctionValues > &	values,
		size_t	i0
	)

overridevirtual

Creates a LatticeDomain from the assigned Workspace.

This function uses the internally stored workspace which can either be an IPeaksWorkspace or a TableWorkspace with HKL and d-values to create a LatticeDomain. It also assigns fit data to the supplied value object. If null-pointers are passed, new objects are allocated.

Reflections where HKL is (000) are ignored, so the final domain size may be smaller than the number of rows in the input workspace.

Parameters

domain	:: Pointer to outgoing FunctionDomain instance.
values	:: Pointer to outgoing FunctionValues object.
i0	:: Size offset for values object if it already contains data.

Implements Mantid::API::IDomainCreator.

Definition at line 48 of file LatticeDomainCreator.cpp.

References createDomainFromPeaksWorkspace(), createDomainFromPeakTable(), m_workspace, and setWorkspaceFromPropertyManager().

◆ createDomainFromPeaksWorkspace()

void Mantid::CurveFitting::LatticeDomainCreator::createDomainFromPeaksWorkspace	(	const API::IPeaksWorkspace_sptr &	workspace,
		std::shared_ptr< API::FunctionDomain > &	domain,
		std::shared_ptr< API::FunctionValues > &	values,
		size_t	i0
	)

protected

Creates a LatticeDomain from an IPeaksWorkspace, using HKL and d-values.

Definition at line 151 of file LatticeDomainCreator.cpp.

References Mantid::Geometry::IPeak::getDSpacing(), Mantid::Geometry::IPeak::getHKL(), and workspace.

Referenced by createDomain().

◆ createDomainFromPeakTable()

void Mantid::CurveFitting::LatticeDomainCreator::createDomainFromPeakTable	(	const API::ITableWorkspace_sptr &	workspace,
		std::shared_ptr< API::FunctionDomain > &	domain,
		std::shared_ptr< API::FunctionValues > &	values,
		size_t	i0
	)

protected

Creates a domain from an ITableWorkspace.

This method creates a LatticeDomain from a table workspace that contains two columns, HKL and d. HKL can either be a V3D-column or a string column, containing three integers separated by space, comma, semi-colon and optionally surrounded by []. The d-column can be double or a string that can be parsed as a double number.

Parameters

workspace	:: ITableWorkspace with format specified above.
domain	:: Pointer to outgoing FunctionDomain instance.
values	:: Pointer to outgoing FunctionValues object.
i0	:: Size offset for values object if it already contains data.

Definition at line 210 of file LatticeDomainCreator.cpp.

References Mantid::Geometry::d, and workspace.

Referenced by createDomain().

◆ createOutputWorkspace()

Workspace_sptr Mantid::CurveFitting::LatticeDomainCreator::createOutputWorkspace	(	const std::string &	baseName,
		API::IFunction_sptr	function,
		std::shared_ptr< API::FunctionDomain >	domain,
		std::shared_ptr< API::FunctionValues >	values,
		const std::string &	outputWorkspacePropertyName
	)

overridevirtual

Creates an output workspace from calculated and observed values.

This method creates a table workspace for an ILatticeFunction, containing observed and calculated d-values for each HKL, as well as the difference between those two values.

Parameters

baseName	:: Basename for output workspace.
function	:: An ILatticeFunction
domain	:: Pointer to LatticeDomain instance.
values	:: Pointer to FunctionValues instance.
outputWorkspacePropertyName	:: Name of output workspace property.

Returns: TableWorkspace with calculated and observed d-values.

Reimplemented from Mantid::API::IDomainCreator.

Definition at line 77 of file LatticeDomainCreator.cpp.

References Mantid::API::IDomainCreator::declareProperty(), Mantid::Kernel::SingletonHolder< T >::Instance(), Mantid::API::IDomainCreator::m_manager, Mantid::Kernel::Direction::Output, Mantid::Kernel::IPropertyManager::setProperty(), and Mantid::Kernel::IPropertyManager::setPropertyValue().

◆ getDomainSize()

size_t Mantid::CurveFitting::LatticeDomainCreator::getDomainSize ( ) const

overridevirtual

Return the size of the domain to be created.

Implements Mantid::API::IDomainCreator.

Definition at line 123 of file LatticeDomainCreator.cpp.

References m_workspace.

◆ setWorkspaceFromPropertyManager()

void Mantid::CurveFitting::LatticeDomainCreator::setWorkspaceFromPropertyManager ( )

protected

Get the workspace with peak data from the property manager.

Definition at line 138 of file LatticeDomainCreator.cpp.

References Mantid::Kernel::IPropertyManager::getProperty(), Mantid::API::IDomainCreator::m_manager, m_workspace, and m_workspacePropertyName.

Referenced by createDomain().

Member Data Documentation

◆ m_workspace

API::Workspace_sptr Mantid::CurveFitting::LatticeDomainCreator::m_workspace

protected

Definition at line 53 of file LatticeDomainCreator.h.

Referenced by createDomain(), getDomainSize(), and setWorkspaceFromPropertyManager().

◆ m_workspacePropertyName

std::string Mantid::CurveFitting::LatticeDomainCreator::m_workspacePropertyName

protected

Definition at line 52 of file LatticeDomainCreator.h.

Referenced by setWorkspaceFromPropertyManager().

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

Framework/CurveFitting/inc/MantidCurveFitting/LatticeDomainCreator.h
Framework/CurveFitting/src/LatticeDomainCreator.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LatticeDomainCreator()

Member Function Documentation

◆ createDomain()

◆ createDomainFromPeaksWorkspace()

◆ createDomainFromPeakTable()

◆ createOutputWorkspace()

◆ getDomainSize()

◆ setWorkspaceFromPropertyManager()

Member Data Documentation

◆ m_workspace

◆ m_workspacePropertyName