CrystalFieldPeaks is a function that calculates crystal field peak positions and intensities. More...
#include <CrystalFieldPeaks.h>
Inheritance diagram for Mantid::CurveFitting::Functions::CrystalFieldPeaks:
Public Member Functions | |
| CrystalFieldPeaks () | |
| Constructor. More... | |
| void | functionGeneral (const API::FunctionDomainGeneral &generalDomain, API::FunctionValues &values) const override |
| Provide a concrete function in an implementation that operates on a FunctionDomainGeneral. More... | |
| size_t | getDefaultDomainSize () const override |
| Get the default size of a domain. More... | |
| size_t | getNumberDomainColumns () const override |
| Get number of columns that the domain must have. More... | |
| size_t | getNumberValuesPerArgument () const override |
| Get number of values per argument in the domain. More... | |
| std::string | name () const override |
| Returns the function's name. More... | |
 Public Member Functions inherited from Mantid::CurveFitting::Functions::CrystalFieldPeaksBase | |
| void | calculateEigenSystem (DoubleFortranVector &en, ComplexFortranMatrix &wf, ComplexFortranMatrix &ham, ComplexFortranMatrix &hz, int &nre) const |
| Calculate the crystal field eigensystem. More... | |
| void | calculateEigenSystem (DoubleFortranVector &en, ComplexFortranMatrix &wf, int &nre) const |
| CrystalFieldPeaksBase () | |
| Constructor. More... | |
| void | setAttribute (const std::string &name, const Attribute &) override |
| Perform a castom action when an attribute is set. More... | |
| 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 size_t | nAttributes () const |
| Returns the number of attributes associated with the function. More... | |
| virtual std::vector< std::string > | getAttributeNames () const |
| Returns a list of attribute names. More... | |
| virtual std::string | attributeName (size_t index) const |
| Get name of ith attribute. More... | |
| virtual Attribute | getAttribute (const std::string &name) const |
| Return a value of attribute attName. More... | |
| virtual bool | hasAttribute (const std::string &name) const |
| Check if attribute attName exists. 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 | 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::IFunctionGeneral | |
| void | function (const FunctionDomain &domain, FunctionValues &values) const override |
| Evaluates the function for all arguments in the domain. More... | |
| void | functionDeriv (const FunctionDomain &domain, Jacobian &jacobian) override |
| Derivatives of function with respect to active parameters. More... | |
| virtual void | functionGeneral (const FunctionDomainGeneral &domain, FunctionValues &values) const =0 |
| Provide a concrete function in an implementation that operates on a FunctionDomainGeneral. More... | |
| virtual size_t | getDefaultDomainSize () const |
| Get the default size of a domain. More... | |
| virtual size_t | getNumberDomainColumns () const =0 |
| Get number of columns that the domain must have. More... | |
| virtual size_t | getNumberValuesPerArgument () const =0 |
| Get number of values per argument in the domain. More... | |
| size_t | getValuesSize (const FunctionDomain &domain) const override |
| Get number of values for a given domain. More... | |
Private Attributes | |
| size_t | m_defaultDomainSize |
| Store the default domain size after first function evaluation. More... | |
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 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 | |
| virtual void | init () |
| Function initialization. Declare function parameters in this method. More... | |
| 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 Attributes inherited from Mantid::CurveFitting::Functions::CrystalFieldPeaksBase | |
| size_t | m_defaultDomainSize |
| Store the default domain size after first function evaluation. 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::IFunctionGeneral | |
| static Kernel::Logger | g_log |
Detailed Description
CrystalFieldPeaks is a function that calculates crystal field peak positions and intensities.
Definition at line 20 of file CrystalFieldPeaks.h.
Constructor & Destructor Documentation
◆ CrystalFieldPeaks()
| Mantid::CurveFitting::Functions::CrystalFieldPeaks::CrystalFieldPeaks | ( | ) |
Constructor.
Definition at line 19 of file CrystalFieldPeaks.cpp.
Member Function Documentation
◆ functionGeneral()
|
overridevirtual |
Provide a concrete function in an implementation that operates on a FunctionDomainGeneral.
Implements Mantid::API::IFunctionGeneral.
Definition at line 33 of file CrystalFieldPeaks.cpp.
References Mantid::API::IFunction::Attribute::asDouble(), Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), Mantid::CurveFitting::Functions::calculateExcitations(), Mantid::CurveFitting::Functions::calculateIntensities(), Mantid::API::FunctionValues::expand(), Mantid::CurveFitting::EigenVector::get(), Mantid::API::IFunction::getAttribute(), Mantid::API::IFunction::getParameter(), m_defaultDomainSize, n, Mantid::API::FunctionValues::setCalculated(), Mantid::API::FunctionValues::size(), and Mantid::CurveFitting::EigenVector::size().
◆ getDefaultDomainSize()
|
overridevirtual |
Get the default size of a domain.
If a function is given an empty domain then it must output a values object of the size: getDefaultDomainSize() * getNumberValuesPerArgument() The default size must not be infinite (max of size_t).
Reimplemented from Mantid::API::IFunctionGeneral.
Definition at line 31 of file CrystalFieldPeaks.cpp.
References m_defaultDomainSize.
◆ getNumberDomainColumns()
|
overridevirtual |
Get number of columns that the domain must have.
If consider the collection of these columns as a table then a row corresponds to a single (multi-valued) argument.
Implements Mantid::API::IFunctionGeneral.
Definition at line 27 of file CrystalFieldPeaks.cpp.
◆ getNumberValuesPerArgument()
|
overridevirtual |
Get number of values per argument in the domain.
Implements Mantid::API::IFunctionGeneral.
Definition at line 29 of file CrystalFieldPeaks.cpp.
◆ name()
|
overridevirtual |
Returns the function's name.
Implements Mantid::API::IFunction.
Definition at line 25 of file CrystalFieldPeaks.cpp.
Member Data Documentation
◆ m_defaultDomainSize
|
mutableprivate |
Store the default domain size after first function evaluation.
Definition at line 32 of file CrystalFieldPeaks.h.
Referenced by functionGeneral(), and getDefaultDomainSize().
The documentation for this class was generated from the following files:
- Framework/CurveFitting/inc/MantidCurveFitting/Functions/CrystalFieldPeaks.h
- Framework/CurveFitting/src/Functions/CrystalFieldPeaks.cpp
