Mantid
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Calculates crystal field spectra. More...
#include <CrystalFieldMultiSpectrum.h>
Public Types | |
enum | PhysicalProperty { HeatCapacity = 1 , Susceptibility = 2 , Magnetisation = 3 , MagneticMoment = 4 } |
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... | |
Public Member Functions | |
void | buildTargetFunction () const override |
Uses source to calculate peak centres and intensities then populates m_spectrum with peaks of type given in PeakShape attribute. More... | |
const std::string | category () const override |
The categories the Fit function belong to. More... | |
std::vector< API::IFunction_sptr > | createEquivalentFunctions () const override |
Split this function (if needed) into a list of independent functions. More... | |
CrystalFieldMultiSpectrum () | |
Constructor. More... | |
size_t | getNumberDomains () const override |
Get number of domains required by this function. More... | |
void | init () override |
overwrite IFunction base class method, which declare function parameters More... | |
std::string | name () const override |
Returns the function's name. More... | |
void | setAttribute (const std::string &name, const Attribute &) override |
Perform custom actions on setting certain attributes. More... | |
Public Member Functions inherited from Mantid::API::FunctionGenerator | |
FunctionGenerator (const IFunction_sptr &source) | |
Constructor. More... | |
size_t | nAttributes () const override |
Returns the number of attributes associated with the function. More... | |
std::vector< std::string > | getAttributeNames () const override |
Returns a list of attribute names. More... | |
Attribute | getAttribute (const std::string &name) const override |
Return a value of attribute attName. More... | |
bool | hasAttribute (const std::string &name) const override |
Check if attribute attName exists. More... | |
std::string | attributeName (size_t i) const override |
Return the name of the ith attribute. More... | |
void | function (const FunctionDomain &domain, FunctionValues &values) const override |
Evaluate the function. More... | |
void | setParameter (size_t, const double &value, bool explicitlySet=true) override |
Set i-th parameter. More... | |
void | setParameterDescription (size_t, const std::string &description) override |
Set i-th parameter description. More... | |
double | getParameter (size_t i) const override |
Get i-th parameter. More... | |
void | setParameter (const std::string &name, const double &value, bool explicitlySet=true) override |
Set parameter by name. More... | |
void | setParameterDescription (const std::string &name, const std::string &description) override |
Set description of parameter by name. More... | |
double | getParameter (const std::string &name) const override |
Get parameter by name. More... | |
bool | hasParameter (const std::string &name) const override |
Check if function has a parameter with this name. More... | |
size_t | nParams () const override |
Total number of parameters. 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... | |
std::string | parameterDescription (size_t i) const override |
Returns the description of parameter i. More... | |
bool | isExplicitlySet (size_t i) const override |
Checks if a parameter has been set explicitly. More... | |
double | getError (size_t i) const override |
Get the fitting error for a parameter. More... | |
double | getError (const std::string &name) const override |
Get 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 | setError (const std::string &name, double err) override |
Set the fitting error for a parameter by name. More... | |
size_t | getParameterIndex (const ParameterReference &ref) const override |
Return parameter index from a parameter reference. More... | |
void | setUpForFit () override |
Set up the function for a fit. More... | |
ParameterTie * | getTie (size_t i) const override |
Get the tie for i-th parameter. More... | |
IConstraint * | getConstraint (size_t i) const override |
Get the i-th constraint. 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 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 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... | |
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 size_t | getValuesSize (const FunctionDomain &domain) const |
Get number of values for a given domain. 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... | |
Protected Member Functions | |
void | updateTargetFunction () const override |
Update m_spectrum function. More... | |
Protected Member Functions inherited from Mantid::API::FunctionGenerator | |
void | setSource (IFunction_sptr source) const |
Set the source function. More... | |
virtual bool | isSourceName (const std::string &aName) const |
Test if a name (parameter's or attribute's) belongs to m_source. More... | |
void | checkTargetFunction () const |
Update target function if necessary. More... | |
void | declareParameter (const std::string &name, double initValue=0, const std::string &description="") override |
Declare a new parameter. More... | |
void | setParameterStatus (size_t i, ParameterStatus status) override |
Change status of parameter. More... | |
ParameterStatus | getParameterStatus (size_t i) const override |
Get 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... | |
Private Member Functions | |
API::IFunction_sptr | buildPhysprop (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, double temperature, size_t iSpec) const |
API::IFunction_sptr | buildSpectrum (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature, double fwhm, size_t i) const |
Build a function for a single spectrum. More... | |
void | calcExcitations (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature, API::FunctionValues &values, size_t iSpec) const |
Calculate excitations at given temperature. More... | |
void | updateSpectrum (API::IFunction &spectrum, int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, double temperature, double fwhm, size_t i) const |
Update a function for a single spectrum. More... | |
Private Attributes | |
std::vector< double > | m_FWHMs |
Cache the default peak FWHMs. More... | |
std::vector< std::vector< double > > | m_fwhmX |
Caches of the width functions. More... | |
std::vector< std::vector< double > > | m_fwhmY |
std::vector< size_t > | m_nPeaks |
Cache number of fitted peaks. More... | |
std::vector< int > | m_physprops |
Cache the list of "spectra" corresponding to physical properties. More... | |
std::vector< double > | m_temperatures |
Cache the temperatures. More... | |
Additional Inherited Members | |
Protected Attributes inherited from Mantid::API::FunctionGenerator | |
IFunction_sptr | m_source |
Function that calculates parameters of the target function. More... | |
IFunction_sptr | m_target |
Function that actually calculates the output. More... | |
size_t | m_nOwnParams |
Cached number of parameters in m_source. More... | |
bool | m_dirty |
Flag indicating that updateTargetFunction() is required. 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... | |
Calculates crystal field spectra.
Definition at line 20 of file CrystalFieldMultiSpectrum.h.
Definition at line 31 of file CrystalFieldMultiSpectrum.h.
Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::CrystalFieldMultiSpectrum | ( | ) |
Constructor.
Definition at line 103 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::declareAttribute().
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private |
Definition at line 364 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::FunctionGenerator::getAttribute(), HeatCapacity, m_physprops, MagneticMoment, Magnetisation, Mantid::CurveFitting::Functions::CrystalFieldSusceptibility::setEigensystem(), Mantid::CurveFitting::Functions::CrystalFieldHeatCapacity::setEnergy(), Mantid::CurveFitting::Functions::CrystalFieldMagnetisation::setHamiltonian(), Mantid::CurveFitting::Functions::CrystalFieldMoment::setHamiltonian(), Susceptibility, and std::to_string().
Referenced by buildTargetFunction().
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Build a function for a single spectrum.
Definition at line 335 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asInt(), Mantid::API::IFunction::Attribute::asString(), Mantid::API::IFunction::Attribute::asUnquotedString(), Mantid::CurveFitting::Functions::CrystalFieldUtils::buildSpectrumFunction(), calcExcitations(), Mantid::CurveFitting::Functions::CrystalFieldUtils::calculateNPeaks(), Mantid::API::IFunction::getAttribute(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_fwhmX, m_fwhmY, and m_nPeaks.
Referenced by buildTargetFunction().
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Uses source to calculate peak centres and intensities then populates m_spectrum with peaks of type given in PeakShape attribute.
Implements Mantid::API::FunctionGenerator.
Definition at line 229 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::Attribute::asVector(), buildPhysprop(), buildSpectrum(), Mantid::API::IFunction::getAttribute(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::API::FunctionGenerator::m_dirty, m_FWHMs, m_fwhmX, m_fwhmY, m_nPeaks, m_physprops, Mantid::API::FunctionGenerator::m_target, m_temperatures, and std::to_string().
Referenced by getNumberDomains(), init(), and updateTargetFunction().
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Calculate excitations at given temperature.
Definition at line 305 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::Attribute::asDouble(), Mantid::CurveFitting::Functions::calculateExcitations(), Mantid::CurveFitting::Functions::calculateIntensities(), Mantid::API::FunctionValues::expand(), Mantid::CurveFitting::EigenVector::get(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::API::FunctionGenerator::getParameter(), Mantid::API::FunctionGenerator::m_nOwnParams, m_nPeaks, Mantid::API::FunctionValues::setCalculated(), and Mantid::CurveFitting::EigenVector::size().
Referenced by buildSpectrum(), and updateSpectrum().
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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 26 of file CrystalFieldMultiSpectrum.h.
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overridevirtual |
Split this function (if needed) into a list of independent functions.
The number of functions must be the number of domains this function is working on (== getNumberDomains()). The result of evaluation of the created functions on their domains must be the same as if this function was evaluated on the composition of those domains.
Reimplemented from Mantid::API::IFunction.
Definition at line 136 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::FunctionGenerator::checkTargetFunction().
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overridevirtual |
Get number of domains required by this function.
If it returns a number greater than 1 then the domain passed to function(domain, values) method must have a CompositeDomain type with the same number of parts.
Reimplemented from Mantid::API::IFunction.
Definition at line 124 of file CrystalFieldMultiSpectrum.cpp.
References buildTargetFunction(), and Mantid::API::FunctionGenerator::m_target.
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overridevirtual |
overwrite IFunction base class method, which declare function parameters
Reimplemented from Mantid::API::FunctionGenerator.
Definition at line 116 of file CrystalFieldMultiSpectrum.cpp.
References buildTargetFunction(), Mantid::Kernel::Logger::error(), and Mantid::API::g_log.
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inlineoverridevirtual |
Returns the function's name.
Implements Mantid::API::IFunction.
Definition at line 25 of file CrystalFieldMultiSpectrum.h.
Referenced by setAttribute().
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overridevirtual |
Perform custom actions on setting certain attributes.
Reimplemented from Mantid::API::FunctionGenerator.
Definition at line 147 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::Attribute::asVector(), Mantid::API::IFunction::declareAttribute(), Mantid::API::FunctionGenerator::getAttribute(), m_fwhmX, m_fwhmY, Mantid::API::FunctionGenerator::m_nOwnParams, Mantid::API::FunctionGenerator::m_source, MagneticMoment, Magnetisation, name(), Mantid::API::FunctionGenerator::setAttribute(), setAttribute(), Mantid::API::IFunction::Attribute::setVector(), Susceptibility, and std::to_string().
Referenced by setAttribute().
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private |
Update a function for a single spectrum.
Definition at line 444 of file CrystalFieldMultiSpectrum.cpp.
References Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asString(), calcExcitations(), Mantid::API::IFunction::getAttribute(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::API::FunctionGenerator::getParameter(), HeatCapacity, m_fwhmX, m_fwhmY, m_nPeaks, m_physprops, MagneticMoment, Magnetisation, Mantid::CurveFitting::Functions::CrystalFieldSusceptibility::setEigensystem(), Mantid::CurveFitting::Functions::CrystalFieldHeatCapacity::setEnergy(), Mantid::CurveFitting::Functions::CrystalFieldMagnetisation::setHamiltonian(), Mantid::CurveFitting::Functions::CrystalFieldMoment::setHamiltonian(), Susceptibility, and Mantid::CurveFitting::Functions::CrystalFieldUtils::updateSpectrumFunction().
Referenced by updateTargetFunction().
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overrideprotectedvirtual |
Update m_spectrum function.
Implements Mantid::API::FunctionGenerator.
Definition at line 415 of file CrystalFieldMultiSpectrum.cpp.
References buildTargetFunction(), Mantid::API::FunctionGenerator::m_dirty, m_FWHMs, Mantid::API::FunctionGenerator::m_target, m_temperatures, and updateSpectrum().
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mutableprivate |
Cache the default peak FWHMs.
Definition at line 63 of file CrystalFieldMultiSpectrum.h.
Referenced by buildTargetFunction(), and updateTargetFunction().
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mutableprivate |
Caches of the width functions.
Definition at line 58 of file CrystalFieldMultiSpectrum.h.
Referenced by buildSpectrum(), buildTargetFunction(), setAttribute(), and updateSpectrum().
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mutableprivate |
Definition at line 59 of file CrystalFieldMultiSpectrum.h.
Referenced by buildSpectrum(), buildTargetFunction(), setAttribute(), and updateSpectrum().
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mutableprivate |
Cache number of fitted peaks.
Definition at line 54 of file CrystalFieldMultiSpectrum.h.
Referenced by buildSpectrum(), buildTargetFunction(), calcExcitations(), and updateSpectrum().
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mutableprivate |
Cache the list of "spectra" corresponding to physical properties.
Definition at line 56 of file CrystalFieldMultiSpectrum.h.
Referenced by buildPhysprop(), buildTargetFunction(), and updateSpectrum().
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mutableprivate |
Cache the temperatures.
Definition at line 61 of file CrystalFieldMultiSpectrum.h.
Referenced by buildTargetFunction(), and updateTargetFunction().