#include <PeakHKLErrors.h>

Inheritance diagram for Mantid::Crystal::PeakHKLErrors:

Public Member Functions
const std::string	category () const override
	The categories the Fit function belong to. More...

void	function1D (double out, const double xValues, const size_t nData) const override
	Calculates the h,k, and l offsets from an integer for (some of )the peaks, given the parameter values. More...

void	functionDeriv1D (Mantid::API::Jacobian out, const double xValues, const size_t nData) override
	Derivatives of function with respect to active parameters. More...

IFunction::Attribute	getAttribute (const std::string &attName) const override
	Return a value of attribute attName. More...

std::vector< std::string >	getAttributeNames () const override
	Returns a list of attribute names. More...

std::shared_ptr< Geometry::Instrument >	getNewInstrument (const DataObjects::PeaksWorkspace_sptr &peaksWs) const
	Creates a new parameterized instrument for which the parameter values can be changed. More...

void	getRun2MatMap (DataObjects::PeaksWorkspace_sptr &Peaks, const std::string &OptRuns, std::map< int, Mantid::Kernel::Matrix< double > > &Res) const
	Updates the map from run number to GoniometerMatrix. More...

bool	hasAttribute (const std::string &attName) const override
	Check if attribute attName exists. More...

void	init () override
	Function initialization. Declare function parameters in this method. More...

std::string	name () const override
	Returns the function's name. More...

size_t	nAttributes () const override
	Returns the number of attributes associated with the function. More...

	PeakHKLErrors ()

void	setAttribute (const std::string &attName, const IFunction::Attribute &value) override
	Set a value to attribute attName. More...

virtual int	version () const

Public Member Functions inherited from Mantid::API::ParamFunction
IFunction_sptr	getContainingFunction (const ParameterReference &ref) const
	Get the containing function. More...

IFunction_sptr	getContainingFunction (IFunction_sptr fun)
	Get the containing function. More...

double	getError (const std::string &name) const override
	Get the fitting error for a parameter by name. More...

double	getError (size_t i) const override
	Get the fitting error for a parameter. More...

double	getParameter (const std::string &name) const override
	Get parameter by name. More...

double	getParameter (size_t i) const override
	Get i-th parameter. More...

size_t	getParameterIndex (const ParameterReference &ref) const override
	Return parameter index from a parameter reference. More...

bool	hasParameter (const std::string &name) const override
	Check if function has a parameter with this name. More...

bool	isExplicitlySet (size_t i) const override
	Checks if a parameter has been set explicitly. More...

size_t	nParams () const override
	Total number of parameters. More...

std::string	parameterDescription (size_t i) const override
	Returns the description of parameter i. More...

size_t	parameterIndex (const std::string &name) const override
	Returns the index of parameter name. More...

std::string	parameterName (size_t i) const override
	Returns the name of parameter i. More...

	ParamFunction ()
	Default constructor. More...

void	setError (const std::string &name, double err) override
	Set the fitting error for a parameter by name. More...

void	setError (size_t i, double err) override
	Set the fitting error for a parameter. More...

void	setParameter (const std::string &name, const double &value, bool explicitlySet=true) override
	Set parameter by name. More...

void	setParameter (size_t, const double &value, bool explicitlySet=true) override
	Set i-th parameter. More...

void	setParameterDescription (const std::string &name, const std::string &description) override
	Set description of parameter by name. More...

void	setParameterDescription (size_t, const std::string &description) override
	Set i-th parameter description. More...

Public Member Functions inherited from Mantid::API::IFunction
std::string	asString () const
	Writes itself into a string. More...

bool	cancellationRequestReceived () const
	Returns true if a progress reporter is set & evalaution has been requested to stop. More...

virtual const std::vector< std::string >	categories () const
	Function to return all of the categories that contain this algorithm. More...

virtual const std::string	category () const
	The categories the Fit function belong to. More...

virtual const std::string	categorySeparator () const
	Function to return the sperator token for the category string. More...

virtual std::shared_ptr< IFunction >	clone () const
	Virtual copy constructor. More...

virtual int64_t	estimateNoProgressCalls () const
	Returns an estimate of the number of progress reports a single evaluation of the function will have. More...

virtual void	function (const FunctionDomain &domain, FunctionValues &values) const =0
	Evaluates the function for all arguments in the domain. More...

virtual void	functionDeriv (const FunctionDomain &domain, Jacobian &jacobian)
	Derivatives of function with respect to active parameters. More...

	IFunction ()
	Constructor. More...

	IFunction (const IFunction &)=delete
	No copying. More...

virtual void	initialize ()
	Iinialize the function. More...

virtual void	iterationFinished ()
	Called at the end of an iteration. More...

virtual void	iterationStarting ()
	Called at the start of each iteration. More...

virtual std::string	name () const =0
	Returns the function's name. More...

IFunction &	operator= (const IFunction &)=delete
	No copying. More...

virtual void	registerFunctionUsage (bool internal)
	Registers the usage of the algorithm with the UsageService. More...

void	reportProgress (const std::string &msg="") const
	Reports progress with an optional message. More...

virtual void	setMatrixWorkspace (std::shared_ptr< const API::MatrixWorkspace > workspace, size_t wi, double startX, double endX)
	Set matrix workspace. More...

void	setProgressReporter (std::shared_ptr< Kernel::ProgressBase > reporter)
	Attach a progress reporter. More...

virtual void	setWorkspace (std::shared_ptr< const Workspace > ws)
	Set the workspace. More...

virtual	~IFunction ()
	Virtual destructor. More...

bool	isFixed (size_t i) const
	Check if a parameter i is fixed. More...

bool	isFixedByDefault (size_t i) const
	Check if a parameter i is fixed by default (not by user). More...

void	fix (size_t i, bool isDefault=false)
	Removes a parameter i from the list of active. More...

void	unfix (size_t i)
	Restores a declared parameter i to the active status. More...

void	fixParameter (const std::string &name, bool isDefault=false)
	Fix a parameter. More...

void	unfixParameter (const std::string &name)
	Free a parameter. More...

void	fixAll (bool isDefault=false)
	Fix all parameters. More...

void	unfixAll ()
	Free all parameters. More...

void	unfixAllDefault ()
	Free all parameters fixed by default. More...

void	fixAllActive (bool isDefault=false)
	Fix all active parameters. More...

std::vector< std::string >	getParameterNames () const
	Return a vector with all parameter names. More...

virtual double	activeParameter (size_t i) const
	Value of i-th active parameter. More...

virtual void	setActiveParameter (size_t i, double value)
	Set new value of i-th active parameter. More...

virtual std::string	nameOfActive (size_t i) const
	Returns the name of active parameter i. More...

virtual std::string	descriptionOfActive (size_t i) const
	Returns the name of active parameter i. More...

bool	isActive (size_t i) const
	Check if an active parameter i is actually active. More...

virtual void	tie (const std::string &parName, const std::string &expr, bool isDefault=false)
	Tie a parameter to other parameters (or a constant) More...

virtual void	addTies (const std::string &ties, bool isDefault=false)
	Add several ties. More...

virtual void	applyTies ()
	Apply the ties. More...

virtual void	removeTie (const std::string &parName)
	Removes the tie off a parameter. More...

virtual void	clearTies ()
	Remove all ties. More...

virtual bool	removeTie (size_t i)
	Removes i-th parameter's tie. More...

virtual ParameterTie *	getTie (size_t i) const
	Get the tie of i-th parameter. More...

virtual bool	ignoreTie (const ParameterTie &) const
	Ignore a tie. More...

void	sortTies ()
	Put all ties in order in which they will be applied correctly. More...

std::string	writeTies () const
	Write a parameter tie to a string. More...

virtual void	addConstraints (const std::string &str, bool isDefault=false)
	Add a list of conatraints from a string. More...

virtual void	addConstraint (std::unique_ptr< IConstraint > ic)
	Add a constraint to function. More...

virtual IConstraint *	getConstraint (size_t i) const
	Get constraint of i-th parameter. More...

virtual void	removeConstraint (const std::string &parName)
	Remove a constraint. More...

virtual void	setConstraintPenaltyFactor (const std::string &parName, const double &c)
	Set a constraint penalty. More...

std::string	writeConstraints () const
	Write a parameter constraint to a string. More...

virtual void	clearConstraints ()
	Remove all constraints. More...

virtual std::string	attributeName (size_t index) const
	Get name of ith attribute. More...

template<typename T >
void	setAttributeValue (const std::string &attName, const T &value)
	Set an attribute value. More...

void	setAttributeValue (const std::string &attName, const char *value)
	Overload for const char* values. More...

void	setAttributeValue (const std::string &attName, const std::string &value)
	Set string attribute by value. More...

virtual std::shared_ptr< IFunction >	getFunction (size_t i) const
	Returns the pointer to i-th child function. More...

virtual std::size_t	nFunctions () const
	Number of child functions. More...

virtual void	setUpForFit ()
	Set up the function for a fit. More...

virtual size_t	getValuesSize (const FunctionDomain &domain) const
	Get number of values for a given domain. More...

virtual size_t	getNumberDomains () const
	Get number of domains required by this function. More...

virtual std::vector< std::shared_ptr< IFunction > >	createEquivalentFunctions () const
	Split this function (if needed) into a list of independent functions. More...

void	calNumericalDeriv (const FunctionDomain &domain, Jacobian &jacobian)
	Calculate numerical derivatives. More...

double	calculateStepSize (const double parameterValue) const
	Calculate step size for the given parameter value. More...

void	setCovarianceMatrix (const std::shared_ptr< Kernel::Matrix< double > > &covar)
	Set the covariance matrix. More...

std::shared_ptr< const Kernel::Matrix< double > >	getCovarianceMatrix () const
	Get the covariance matrix. More...

void	setReducedChiSquared (double chi2)
	Set the reduced chi^2. More...

double	getReducedChiSquared () const
	Get the reduced chi^2. More...

void	setParallel (bool on)
	Set the parallel hint. More...

bool	isParallel () const
	Get the parallel hint. More...

void	setHandler (std::unique_ptr< FunctionHandler > handler)
	Set a function handler. More...

FunctionHandler *	getHandler () const
	Return the handler. More...

virtual void	setStepSizeMethod (const StepSizeMethod method)
	Sets the StepSizeMethod to use when calculation the step size. More...

Public Member Functions inherited from Mantid::API::IFunction1D
virtual void	derivative (const FunctionDomain &domain, FunctionValues &values, const size_t order=1) const

virtual void	derivative1D (double out, const double xValues, const size_t nData, const size_t order) const
	Function to calculate the derivatives of the data set. More...

void	function (const FunctionDomain &domain, FunctionValues &values) const override
	Evaluates the function for all arguments in the domain. More...

virtual void	function1D (double out, const double xValues, const size_t nData) const =0
	Function you want to fit to. More...

void	functionDeriv (const FunctionDomain &domain, Jacobian &jacobian) override
	Derivatives of function with respect to active parameters. More...

virtual void	functionDeriv1D (Jacobian jacobian, const double xValues, const size_t nData)
	Derivatives of function with respect to active parameters. More...

Static Public Member Functions
static void	cLone (std::shared_ptr< Geometry::ParameterMap > &pmap, const std::shared_ptr< const Geometry::IComponent > &component, std::shared_ptr< const Geometry::ParameterMap > &pmapSv)
	"Clones" a parameter map duplicating all Parameters with double,V3D,int and string parameter values that apply to the given component and all(most) of the components children. More...

static DataObjects::Peak	createNewPeak (const DataObjects::Peak &peak_old, const Geometry::Instrument_sptr &instrNew, double T0, double L0)
	Creates a new peak, matching the old peak except for a different instrument. More...

static Kernel::Matrix< double >	DerivRotationMatrixAboutRegAxis (double theta, char axis)
	Returns the derivative of the matrix corresponding to a rotation of theta(degrees) around axis with respect to the angle or rotation in degrees. More...

static Kernel::Matrix< double >	RotationMatrixAboutRegAxis (double theta, char axis)
	Returns the matrix corresponding to a rotation of theta(degrees) around axis. More...

Private Member Functions
void	setUpOptRuns ()
	Declares parameters for the chi,phi and omega angles for the run numbers where these will be optimized. More...

Private Attributes
bool	hasParameterMap = false

int	initMode

std::shared_ptr< Geometry::Instrument >	instChange

std::string	OptRuns

std::string	PeakWorkspaceName

std::shared_ptr< const Geometry::ParameterMap >	pmapSv

Kernel::V3D	sampPos

Additional Inherited Members
Public Types inherited from Mantid::API::IFunction
enum	ParameterStatus { Active , Fixed , FixedByDefault , Tied }
	Describe parameter status in relation to fitting: Active: Fit varies such parameter directly. More...

enum class	StepSizeMethod { DEFAULT , SQRT_EPSILON }
	Describes the method in which the step size will be calculated: DEFAULT: Uses the traditional Mantid method of calculating the step size. More...

Protected Types inherited from Mantid::API::IFunction1D
template<typename FunctionType >
using	Function1DMethod = void(FunctionType::)(double , const double *, const size_t) const

Protected Member Functions inherited from Mantid::API::ParamFunction
void	clearAllParameters ()
	Nonvirtual member which removes all declared parameters. More...

void	declareParameter (const std::string &name, double initValue=0, const std::string &description="") override
	Declare a new parameter. More...

virtual double *	getParameterAddress (size_t i)
	Get the address of the parameter. For use in UserFunction with mu::Parser. More...

ParameterStatus	getParameterStatus (size_t i) const override
	Get status of parameter. More...

void	setParameterStatus (size_t i, ParameterStatus status) override
	Change status of parameter. More...

Protected Member Functions inherited from Mantid::API::IFunction
double	convertValue (double value, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
	Convert a value from one unit (inUnit) to unit defined in workspace (ws) More...

void	convertValue (std::vector< double > &values, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
	Convert values from unit defined in workspace (ws) to outUnit. More...

virtual void	declareAttributes ()
	Override to declare function attributes. More...

virtual void	declareParameters ()
	Override to declare function parameters. More...

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue)
	Declare a single attribute. More...

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue, const Kernel::IValidator &validator)
	Declare a single attribute with validator. More...

void	checkAttributeName (const std::string &name)
	Check Attribute to declare does not already exist. More...

void	storeAttributeValue (const std::string &name, const API::IFunction::Attribute &value)
	Store an attribute's value. More...

void	storeReadOnlyAttribute (const std::string &name, const API::IFunction::Attribute &value) const
	A read-only ("mutable") attribute can be stored in a const method. More...

virtual void	addTie (std::unique_ptr< ParameterTie > tie)
	Add a new tie. Derived classes must provide storage for ties. More...

bool	hasOrderedTies () const

void	applyOrderedTies ()

virtual std::string	writeToString (const std::string &parentLocalAttributesStr="") const
	Writes itself into a string. More...

Protected Member Functions inherited from Mantid::API::IFunction1D
template<typename EvaluationMethod >
void	calcNumericalDerivative1D (Jacobian jacobian, EvaluationMethod func1D, const double xValues, const size_t nData)
	Calculate a numerical derivative for the 1D data. More...

virtual void	histogram1D (double out, double left, const double right, const size_t nBins) const
	Calculate histogram data for the given bin boundaries. More...

virtual void	histogramDerivative1D (Jacobian jacobian, double left, const double right, const size_t nBins) const
	Derivatives of the histogram1D with respect to active parameters. More...

Protected Attributes inherited from Mantid::API::IFunction
bool	m_isParallel
	Flag to hint that the function is being used in parallel computations. More...

std::unique_ptr< FunctionHandler >	m_handler
	Pointer to a function handler. More...

std::shared_ptr< Kernel::ProgressBase >	m_progReporter
	Pointer to the progress handler. More...

Static Protected Attributes inherited from Mantid::API::IFunction1D
static Kernel::Logger	g_log
	Logger instance. More...

Detailed Description

Author: Ruth Mikkelson, SNS,ORNL

Date: 01/26/2013

Definition at line 34 of file PeakHKLErrors.h.

Constructor & Destructor Documentation

◆ PeakHKLErrors()

Mantid::Crystal::PeakHKLErrors::PeakHKLErrors ( )

Definition at line 41 of file PeakHKLErrors.cpp.

Member Function Documentation

◆ category()

const std::string Mantid::Crystal::PeakHKLErrors::category ( ) const

inlineoverridevirtual

The categories the Fit function belong to.

Categories must be listed as a semi colon separated list. For example: "General, Muon\\Custom" which adds a function to the category "General" and the sub-category "Muon\\Custom"

Reimplemented from Mantid::API::IFunction.

Definition at line 42 of file PeakHKLErrors.h.

◆ cLone()

void Mantid::Crystal::PeakHKLErrors::cLone	(	std::shared_ptr< Geometry::ParameterMap > &	pmap,
		const std::shared_ptr< const Geometry::IComponent > &	component,
		std::shared_ptr< const Geometry::ParameterMap > &	pmapSv
	)

static

"Clones" a parameter map duplicating all Parameters with double,V3D,int and string parameter values that apply to the given component and all(most) of the components children.

If the component is an instrument, this parameter map can be used to create a separate parameterized instrument close to the original instrument.

NOTE: For speed purposes, if a component( or subcomponent) has too many children(180 or more),the parameters corresponding to these children( and subchildren) will not be added to the parameter map

Parameters

pmap	The new parameter map to which the new Parameters are to be added
component	The component along with most of its children and subchildren for which Parameters that correspond to these will be considered.
pmapSv	The old parameter map from which copies of the parameters corresponding to the given component or subchild are added to pmap

Definition at line 108 of file PeakHKLErrors.cpp.

References cLone(), and pmapSv.

Referenced by cLone(), and getNewInstrument().

◆ createNewPeak()

Peak Mantid::Crystal::PeakHKLErrors::createNewPeak	(	const DataObjects::Peak &	peak_old,
		const Geometry::Instrument_sptr &	instrNew,
		double	T0,
		double	L0
	)

static

Creates a new peak, matching the old peak except for a different instrument.

The Time of flightis the same except offset by T0. L0 should be the L0 for the new instrument. It is added as a parameter in case the instrument will have the initial flight path adjusted later. NOTE: the wavelength is changed.

Parameters

peak_old	- The old peak
instrNew	-The new instrument
T0	:
L0	:

Returns: The new peak with the new instrument( adjusted with the parameters) and time adjusted.

!!peak.setDetectorID(ID);

Definition at line 596 of file PeakHKLErrors.cpp.

Referenced by function1D(), and functionDeriv1D().

◆ DerivRotationMatrixAboutRegAxis()

Matrix< double > Mantid::Crystal::PeakHKLErrors::DerivRotationMatrixAboutRegAxis	(	double	theta,
		char	axis
	)

static

Returns the derivative of the matrix corresponding to a rotation of theta(degrees) around axis with respect to the angle or rotation in degrees.

Parameters

theta	the angle of rotation in degrees
axis	either x,y,z, or X,Y, or Z.

Returns: The derivative of the matrix that corresponds to this action with respect to degree rotation.

Definition at line 294 of file PeakHKLErrors.cpp.

References Mantid::Kernel::Matrix< T >::zeroMatrix().

Referenced by functionDeriv1D().

◆ function1D()

void Mantid::Crystal::PeakHKLErrors::function1D	(	double *	out,
		const double *	xValues,
		const size_t	nData
	)		const

overridevirtual

Calculates the h,k, and l offsets from an integer for (some of )the peaks, given the parameter values.

Parameters

out	For each peak there are 3 consecutive elements in this array. The first is for the h offset from an integer, the second is the k offset and the 3rd is the l offset
xValues	xValues give the index in the PeaksWorkspace for the peak. For each peak considered there are three consecutive entries all with the same index
nData	The size of the xValues and out arrays

Implements Mantid::API::IFunction1D.

Definition at line 328 of file PeakHKLErrors.cpp.

References Mantid::API::IConstraint::check(), createNewPeak(), Mantid::Kernel::Logger::debug(), Mantid::API::IFunction1D::g_log, Mantid::API::IFunction::getConstraint(), Mantid::DataObjects::BasePeak::getGoniometerMatrix(), Mantid::DataObjects::Peak::getL1(), getNewInstrument(), Mantid::API::ParamFunction::getParameter(), Mantid::DataObjects::Peak::getQSampleFrame(), getRun2MatMap(), Mantid::DataObjects::BasePeak::getRunNumber(), Mantid::DataObjects::BasePeak::getSamplePos(), Mantid::Kernel::SingletonHolder< T >::Instance(), Mantid::Kernel::Matrix< T >::Invert(), Mantid::API::ParamFunction::nParams(), OptRuns, Mantid::API::ParamFunction::parameterName(), PeakWorkspaceName, RotationMatrixAboutRegAxis(), Mantid::DataObjects::BasePeak::setGoniometerMatrix(), Mantid::DataObjects::BasePeak::setSamplePos(), and std::to_string().

◆ functionDeriv1D()

void Mantid::Crystal::PeakHKLErrors::functionDeriv1D	(	Mantid::API::Jacobian *	jacobian,
		const double *	xValues,
		const size_t	nData
	)

overridevirtual

Derivatives of function with respect to active parameters.

Reimplemented from Mantid::API::IFunction1D.

Definition at line 401 of file PeakHKLErrors.cpp.

◆ getAttribute()

IFunction::Attribute Mantid::Crystal::PeakHKLErrors::getAttribute ( const std::string & name ) const

inlineoverridevirtual

Return a value of attribute attName.

Parameters

name	:: Returns the named attribute

Reimplemented from Mantid::API::IFunction.

Definition at line 86 of file PeakHKLErrors.h.

◆ getAttributeNames()

std::vector< std::string > Mantid::Crystal::PeakHKLErrors::getAttributeNames ( ) const

inlineoverridevirtual

Returns a list of attribute names.

Reimplemented from Mantid::API::IFunction.

Definition at line 84 of file PeakHKLErrors.h.

◆ getNewInstrument()

std::shared_ptr< Geometry::Instrument > Mantid::Crystal::PeakHKLErrors::getNewInstrument ( const DataObjects::PeaksWorkspace_sptr & peaksWs ) const

Creates a new parameterized instrument for which the parameter values can be changed.

Parameters

peaksWs - a PeaksWorkspace used to get the original instrument. The instrument from the 0th peak is the one that is used.

NOTE: All the peaks in the PeaksWorkspace must use the same instrument.

Definition at line 171 of file PeakHKLErrors.cpp.

References cLone(), Mantid::Kernel::Logger::error(), Mantid::API::IFunction1D::g_log, Mantid::API::ParamFunction::getParameter(), hasParameterMap, instChange, pmapSv, sampPos, Mantid::Kernel::V3D::X(), Mantid::Kernel::V3D::Y(), and Mantid::Kernel::V3D::Z().

Referenced by function1D(), and functionDeriv1D().

◆ getRun2MatMap()

void Mantid::Crystal::PeakHKLErrors::getRun2MatMap	(	DataObjects::PeaksWorkspace_sptr &	Peaks,
		const std::string &	OptRuns,
		std::map< int, Mantid::Kernel::Matrix< double > > &	Res
	)		const

Updates the map from run number to GoniometerMatrix.

Parameters

Peaks	The PeaksWorkspace whose peaks contain the run numbers along with the corresponding GoniometerMatrix
OptRuns	A '/' separated "list" of run numbers to include in the map. This string must also start and end with a '/'
Res	The resultant map.

Definition at line 228 of file PeakHKLErrors.cpp.

References Mantid::API::ParamFunction::getParameter(), Mantid::Geometry::Goniometer::getR(), Mantid::Geometry::IPeak::getRunNumber(), Mantid::Geometry::Goniometer::makeUniversalGoniometer(), OptRuns, Mantid::Geometry::Goniometer::setRotationAngle(), and std::to_string().

Referenced by function1D(), and functionDeriv1D().

◆ hasAttribute()

bool Mantid::Crystal::PeakHKLErrors::hasAttribute ( const std::string & name ) const

inlineoverridevirtual

Check if attribute attName exists.

Check if attribute named exists.

Reimplemented from Mantid::API::IFunction.

Definition at line 126 of file PeakHKLErrors.h.

◆ init()

void Mantid::Crystal::PeakHKLErrors::init ( )

overridevirtual

Function initialization. Declare function parameters in this method.

Initialize the function. Calls declareAttributes & declareParameters.

Reimplemented from Mantid::API::IFunction.

Definition at line 43 of file PeakHKLErrors.cpp.

References Mantid::API::ParamFunction::declareParameter(), initMode, OptRuns, and setUpOptRuns().

◆ name()

std::string Mantid::Crystal::PeakHKLErrors::name ( ) const

inlineoverridevirtual

Returns the function's name.

Implements Mantid::API::IFunction.

Definition at line 38 of file PeakHKLErrors.h.

◆ nAttributes()

size_t Mantid::Crystal::PeakHKLErrors::nAttributes ( ) const

inlineoverridevirtual

Returns the number of attributes associated with the function.

Reimplemented from Mantid::API::IFunction.

Definition at line 76 of file PeakHKLErrors.h.

◆ RotationMatrixAboutRegAxis()

Matrix< double > Mantid::Crystal::PeakHKLErrors::RotationMatrixAboutRegAxis	(	double	theta,
		char	axis
	)

static

Returns the matrix corresponding to a rotation of theta(degrees) around axis.

Parameters

theta	the angle of rotation in degrees
axis	either x,y,z, or X,Y, or Z.

Returns: The matrix that corresponds to this action.

Replace by Quats?

Definition at line 261 of file PeakHKLErrors.cpp.

References Mantid::Kernel::Matrix< T >::zeroMatrix().

Referenced by Mantid::Crystal::OptimizeCrystalPlacement::exec(), function1D(), and functionDeriv1D().

◆ setAttribute()

void Mantid::Crystal::PeakHKLErrors::setAttribute	(	const std::string &	name,
		const IFunction::Attribute &	value
	)

inlineoverridevirtual

Set a value to attribute attName.

Set a value to a named attribute.

Can be overridden in the inheriting class, the default just stores the value

Parameters

name	:: The name of the attribute
value	:: The value of the attribute

Reimplemented from Mantid::API::IFunction.

Definition at line 96 of file PeakHKLErrors.h.

References value.

◆ setUpOptRuns()

void Mantid::Crystal::PeakHKLErrors::setUpOptRuns ( )

private

Declares parameters for the chi,phi and omega angles for the run numbers where these will be optimized.

Definition at line 61 of file PeakHKLErrors.cpp.

References Mantid::API::ParamFunction::declareParameter(), and OptRuns.

Referenced by init().

◆ version()

virtual int Mantid::Crystal::PeakHKLErrors::version ( ) const

inlinevirtual

Definition at line 40 of file PeakHKLErrors.h.

Member Data Documentation

◆ hasParameterMap

bool Mantid::Crystal::PeakHKLErrors::hasParameterMap = false

mutableprivate

Definition at line 147 of file PeakHKLErrors.h.

Referenced by getNewInstrument().

◆ initMode

int Mantid::Crystal::PeakHKLErrors::initMode

private

Definition at line 141 of file PeakHKLErrors.h.

Referenced by init().

◆ instChange

std::shared_ptr<Geometry::Instrument> Mantid::Crystal::PeakHKLErrors::instChange

mutableprivate

Definition at line 146 of file PeakHKLErrors.h.

Referenced by getNewInstrument().

◆ OptRuns

std::string Mantid::Crystal::PeakHKLErrors::OptRuns

private

Definition at line 137 of file PeakHKLErrors.h.

Referenced by function1D(), functionDeriv1D(), getRun2MatMap(), init(), and setUpOptRuns().

◆ PeakWorkspaceName

std::string Mantid::Crystal::PeakHKLErrors::PeakWorkspaceName

private

Definition at line 139 of file PeakHKLErrors.h.

Referenced by function1D(), and functionDeriv1D().

◆ pmapSv

std::shared_ptr<const Geometry::ParameterMap> Mantid::Crystal::PeakHKLErrors::pmapSv

mutableprivate

Definition at line 149 of file PeakHKLErrors.h.

Referenced by cLone(), and getNewInstrument().

◆ sampPos

Kernel::V3D Mantid::Crystal::PeakHKLErrors::sampPos

mutableprivate

Definition at line 148 of file PeakHKLErrors.h.

Referenced by getNewInstrument().

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

Framework/Crystal/inc/MantidCrystal/PeakHKLErrors.h
Framework/Crystal/src/PeakHKLErrors.cpp

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PeakHKLErrors()

Member Function Documentation

◆ category()

◆ cLone()

◆ createNewPeak()

◆ DerivRotationMatrixAboutRegAxis()

◆ function1D()

◆ functionDeriv1D()

◆ getAttribute()

◆ getAttributeNames()

◆ getNewInstrument()

◆ getRun2MatMap()

◆ hasAttribute()

◆ init()

◆ name()

◆ nAttributes()

◆ RotationMatrixAboutRegAxis()

◆ setAttribute()

◆ setUpOptRuns()

◆ version()

Member Data Documentation

◆ hasParameterMap

◆ initMode

◆ instChange

◆ OptRuns

◆ PeakWorkspaceName

◆ pmapSv

◆ sampPos