Holds pair of simulation/experimental data to fit. More...

Collaboration diagram for SimDataPair:

Public Member Functions
	SimDataPair (SimDataPair &&other)

	SimDataPair (simulation_builder_t builder, const OutputData< double > &data, std::unique_ptr< OutputData< double >> uncertainties, double user_weight=1.0)

	SimDataPair (simulation_builder_t builder, const OutputData< double > &data, std::unique_ptr< OutputData< double >> uncertainties, std::unique_ptr< OutputData< double >> user_weights)

	~SimDataPair ()

SimulationResult	absoluteDifference () const
	Returns the absolute difference between simulated and experimental data cut to the ROI area. More...

bool	containsUncertainties () const

std::vector< double >	experimental_array () const
	Returns the flattened experimental data cut to the ROI area. More...

SimulationResult	experimentalData () const
	Returns the experimental data cut to the ROI area. More...

size_t	numberOfFitElements () const
	Returns the number of elements in the fit area. More...

SimulationResult	relativeDifference () const
	Returns the relative difference between simulated and experimental data cut to the ROI area. More...

void	runSimulation (const mumufit::Parameters &params)

std::vector< double >	simulation_array () const
	Returns the flattened simulated intensities cut to the ROI area. More...

SimulationResult	simulationResult () const
	Returns the result of last computed simulation. More...

SimulationResult	uncertainties () const
	Returns the data uncertainties cut to the ROI area If no uncertainties present, returns zero-filled SimulationResult. More...

std::vector< double >	uncertainties_array () const
	Returns the flattened experimental uncertainties cut to the ROI area. More...

std::vector< double >	user_weights_array () const
	Returns a flat array of user weights cut to the ROI area. More...

SimulationResult	userWeights () const
	Returns the user uncertainties cut to the ROI area. More...

Private Member Functions
void	initResultArrays ()

void	validate () const

Private Attributes
SimulationResult	m_exp_data
	Experimental data cut to the ROI. Masked areas are nullified. More...

std::unique_ptr< OutputData< double > >	m_raw_data
	Raw experimental data as obtained from the user. More...

std::unique_ptr< OutputData< double > >	m_raw_uncertainties
	Data uncertainties as provided by the user. More...

std::unique_ptr< OutputData< double > >	m_raw_user_weights
	User-defined weights. More...

SimulationResult	m_sim_data
	Current simulation results. Masked areas are nullified. More...

std::unique_ptr< ISimulation >	m_simulation
	Current simulation for given set of parameters. More...

simulation_builder_t	m_simulation_builder
	ISimulation builder from the user to construct simulation for given set of parameters. More...

SimulationResult	m_uncertainties
	Weights from experimental data uncertainties. Masked areas are nullified. More...

SimulationResult	m_user_weights
	Manually defined (user) weights. Masked areas are nullified. More...

Detailed Description

Holds pair of simulation/experimental data to fit.

Definition at line 30 of file SimDataPair.h.

Constructor & Destructor Documentation

◆ SimDataPair() [1/3]

SimDataPair::SimDataPair	(	simulation_builder_t	builder,
		const OutputData< double > &	data,
		std::unique_ptr< OutputData< double >>	uncertainties,
		double	user_weight = `1.0`
	)

Definition at line 38 of file SimDataPair.cpp.

     : m_simulation_builder(builder)
     , m_raw_data(data.clone())
     , m_raw_uncertainties(std::move(uncertainties))
 {
     m_raw_user_weights = initUserWeights(*m_raw_data, user_weight);
     validate();
 }

References m_raw_data, m_raw_user_weights, and validate().

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◆ SimDataPair() [2/3]

SimDataPair::SimDataPair	(	simulation_builder_t	builder,
		const OutputData< double > &	data,
		std::unique_ptr< OutputData< double >>	uncertainties,
		std::unique_ptr< OutputData< double >>	user_weights
	)

Definition at line 48 of file SimDataPair.cpp.

     : m_simulation_builder(builder)
     , m_raw_data(data.clone())
     , m_raw_uncertainties(std::move(uncertainties))
     , m_raw_user_weights(std::move(user_weights))
 {
     if (!m_raw_user_weights)
         m_raw_user_weights = initUserWeights(*m_raw_data, 1.0);
     validate();
 }

References m_raw_data, m_raw_user_weights, and validate().

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◆ SimDataPair() [3/3]

SimDataPair::SimDataPair ( SimDataPair && other )

Definition at line 61 of file SimDataPair.cpp.

     : m_simulation_builder(std::move(other.m_simulation_builder))
     , m_simulation(std::move(other.m_simulation))
     , m_sim_data(std::move(other.m_sim_data))
     , m_exp_data(std::move(other.m_exp_data))
     , m_uncertainties(std::move(other.m_uncertainties))
     , m_user_weights(std::move(other.m_user_weights))
     , m_raw_data(std::move(other.m_raw_data))
     , m_raw_uncertainties(std::move(other.m_raw_uncertainties))
     , m_raw_user_weights(std::move(other.m_raw_user_weights))
 {
     validate();
 }

References validate().

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◆ ~SimDataPair()

SimDataPair::~SimDataPair ( )

default

Member Function Documentation

◆ absoluteDifference()

SimulationResult SimDataPair::absoluteDifference ( ) const

Returns the absolute difference between simulated and experimental data cut to the ROI area.

Definition at line 139 of file SimDataPair.cpp.

 {
     if (m_sim_data.size() == 0 || m_exp_data.size() == 0)
         throwInitializationException("absoluteDifference");
  
     SimulationResult result = m_sim_data;
     for (size_t i = 0, size = result.size(); i < size; ++i)
         result[i] = Numeric::GetAbsoluteDifference(result[i], m_exp_data[i]);
  
     return result;
 }

References Numeric::GetAbsoluteDifference(), m_exp_data, m_sim_data, and SimulationResult::size().

Referenced by FitObjective::absoluteDifference().

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◆ containsUncertainties()

bool SimDataPair::containsUncertainties ( ) const

Definition at line 86 of file SimDataPair.cpp.

 {
     return static_cast<bool>(m_raw_uncertainties);
 }

References m_raw_uncertainties.

Referenced by FitObjective::allPairsHaveUncertainties(), ObjectiveMetric::compute(), FitObjective::containsUncertainties(), and initResultArrays().

◆ experimental_array()

std::vector< double > SimDataPair::experimental_array ( ) const

Returns the flattened experimental data cut to the ROI area.

Definition at line 151 of file SimDataPair.cpp.

 {
     if (m_exp_data.empty())
         throwInitializationException("experimental_array");
     return m_exp_data.data()->getRawDataVector();
 }

References SimulationResult::data(), SimulationResult::empty(), and m_exp_data.

Referenced by ObjectiveMetric::compute(), and FitObjective::experimental_array().

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◆ experimentalData()

SimulationResult SimDataPair::experimentalData ( ) const

Returns the experimental data cut to the ROI area.

Definition at line 103 of file SimDataPair.cpp.

 {
     if (m_exp_data.empty())
         throwInitializationException("experimentalData");
     return m_exp_data;
 }

References SimulationResult::empty(), and m_exp_data.

Referenced by RQ4Metric::compute(), and FitObjective::experimentalData().

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◆ initResultArrays()

void SimDataPair::initResultArrays ( )

private

Definition at line 179 of file SimDataPair.cpp.

 {
     if (m_exp_data.size() != 0 && m_uncertainties.size() != 0 && m_user_weights.size() != 0)
         return;
  
     if (!m_simulation || m_sim_data.size() == 0)
         throwInitializationException("initResultArrays");
  
     m_exp_data = m_simulation->convertData(*m_raw_data, true);
  
     if (containsUncertainties()) {
         m_uncertainties = m_simulation->convertData(*m_raw_uncertainties, true);
     } else {
         const IUnitConverter& converter = m_sim_data.converter();
         std::unique_ptr<OutputData<double>> dummy_array =
             UnitConverterUtils::createOutputData(converter, converter.defaultUnits());
         m_uncertainties = SimulationResult(*dummy_array, converter);
     }
  
     m_user_weights = m_simulation->convertData(*m_raw_user_weights, true);
 }

References containsUncertainties(), SimulationResult::converter(), UnitConverterUtils::createOutputData(), IUnitConverter::defaultUnits(), m_exp_data, m_raw_data, m_raw_uncertainties, m_raw_user_weights, m_sim_data, m_simulation, m_uncertainties, m_user_weights, and SimulationResult::size().

Referenced by runSimulation().

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◆ numberOfFitElements()

size_t SimDataPair::numberOfFitElements ( ) const

Returns the number of elements in the fit area.

Definition at line 91 of file SimDataPair.cpp.

 {
     return m_simulation ? m_simulation->intensityMapSize() : 0;
 }

References m_simulation.

◆ relativeDifference()

SimulationResult SimDataPair::relativeDifference ( ) const

Returns the relative difference between simulated and experimental data cut to the ROI area.

Returns relative difference between simulation and experimental data.

Definition at line 127 of file SimDataPair.cpp.

 {
     if (m_sim_data.size() == 0 || m_exp_data.size() == 0)
         throwInitializationException("relativeDifference");
  
     SimulationResult result = m_sim_data;
     for (size_t i = 0, size = result.size(); i < size; ++i)
         result[i] = Numeric::GetRelativeDifference(result[i], m_exp_data[i]);
  
     return result;
 }

References Numeric::GetRelativeDifference(), m_exp_data, m_sim_data, and SimulationResult::size().

Referenced by FitObjective::relativeDifference().

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◆ runSimulation()

void SimDataPair::runSimulation ( const mumufit::Parameters & params )

Definition at line 77 of file SimDataPair.cpp.

 {
     m_simulation = m_simulation_builder(params);
     m_simulation->runSimulation();
     m_sim_data = m_simulation->result();
  
     initResultArrays();
 }

References initResultArrays(), m_sim_data, m_simulation, and m_simulation_builder.

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◆ simulation_array()

std::vector< double > SimDataPair::simulation_array ( ) const

Returns the flattened simulated intensities cut to the ROI area.

Definition at line 158 of file SimDataPair.cpp.

 {
     if (m_sim_data.empty())
         throwInitializationException("simulation_array");
     return m_sim_data.data()->getRawDataVector();
 }

References SimulationResult::data(), SimulationResult::empty(), and m_sim_data.

Referenced by ObjectiveMetric::compute(), and FitObjective::simulation_array().

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◆ simulationResult()

SimulationResult SimDataPair::simulationResult ( ) const

Returns the result of last computed simulation.

Definition at line 96 of file SimDataPair.cpp.

 {
     if (m_sim_data.empty())
         throwInitializationException("simulationResult");
     return m_sim_data;
 }

References SimulationResult::empty(), and m_sim_data.

Referenced by RQ4Metric::compute(), FitObjective::simulationResult(), and GUIFitObserver::update().

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◆ uncertainties()

SimulationResult SimDataPair::uncertainties ( ) const

Returns the data uncertainties cut to the ROI area If no uncertainties present, returns zero-filled SimulationResult.

Definition at line 110 of file SimDataPair.cpp.

 {
     if (m_uncertainties.empty())
         throwInitializationException("uncertainties");
     return m_uncertainties;
 }

References SimulationResult::empty(), and m_uncertainties.

Referenced by FitObjective::uncertaintyData().

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◆ uncertainties_array()

std::vector< double > SimDataPair::uncertainties_array ( ) const

Returns the flattened experimental uncertainties cut to the ROI area.

If no uncertainties are available, returns a zero-filled array sized to the ROI area.

Definition at line 165 of file SimDataPair.cpp.

 {
     if (m_uncertainties.empty())
         throwInitializationException("uncertainties_array");
     return m_uncertainties.data()->getRawDataVector();
 }

References SimulationResult::data(), SimulationResult::empty(), and m_uncertainties.

Referenced by ObjectiveMetric::compute(), and FitObjective::uncertainties().

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◆ user_weights_array()

std::vector< double > SimDataPair::user_weights_array ( ) const

Returns a flat array of user weights cut to the ROI area.

Definition at line 172 of file SimDataPair.cpp.

 {
     if (m_user_weights.empty())
         throwInitializationException("user_weights_array");
     return m_user_weights.data()->getRawDataVector();
 }

References SimulationResult::data(), SimulationResult::empty(), and m_user_weights.

Referenced by ObjectiveMetric::compute(), RQ4Metric::compute(), and FitObjective::weights_array().

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◆ userWeights()

SimulationResult SimDataPair::userWeights ( ) const

Returns the user uncertainties cut to the ROI area.

Definition at line 118 of file SimDataPair.cpp.

 {
     if (m_user_weights.empty())
         throwInitializationException("userWeights");
     return m_user_weights;
 }

References SimulationResult::empty(), and m_user_weights.

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◆ validate()

void SimDataPair::validate ( ) const

private

Definition at line 201 of file SimDataPair.cpp.

 {
     if (!m_simulation_builder)
         throw std::runtime_error("Error in SimDataPair: simulation builder is empty");
  
     if (!m_raw_data)
         throw std::runtime_error("Error in SimDataPair: passed experimental data array is empty");
  
     if (m_raw_uncertainties && !m_raw_uncertainties->hasSameShape(*m_raw_data))
         throw std::runtime_error(
             "Error in SimDataPair: experimental data and uncertainties have different shape.");
  
     if (!m_raw_user_weights || !m_raw_user_weights->hasSameShape(*m_raw_data))
         throw std::runtime_error(
             "Error in SimDataPair: user weights are not initialized or have invalid shape");
 }

References m_raw_data, m_raw_uncertainties, m_raw_user_weights, and m_simulation_builder.

Referenced by SimDataPair().

Member Data Documentation

◆ m_exp_data

SimulationResult SimDataPair::m_exp_data

private

Experimental data cut to the ROI. Masked areas are nullified.

Definition at line 98 of file SimDataPair.h.

Referenced by absoluteDifference(), experimental_array(), experimentalData(), initResultArrays(), and relativeDifference().

◆ m_raw_data

std::unique_ptr<OutputData<double> > SimDataPair::m_raw_data

private

Raw experimental data as obtained from the user.

Definition at line 105 of file SimDataPair.h.

Referenced by SimDataPair(), initResultArrays(), and validate().

◆ m_raw_uncertainties

std::unique_ptr<OutputData<double> > SimDataPair::m_raw_uncertainties

private

Data uncertainties as provided by the user.

Definition at line 107 of file SimDataPair.h.

Referenced by containsUncertainties(), initResultArrays(), and validate().

◆ m_raw_user_weights

std::unique_ptr<OutputData<double> > SimDataPair::m_raw_user_weights

private

User-defined weights.

Definition at line 109 of file SimDataPair.h.

Referenced by SimDataPair(), initResultArrays(), and validate().

◆ m_sim_data

SimulationResult SimDataPair::m_sim_data

private

Current simulation results. Masked areas are nullified.

Definition at line 96 of file SimDataPair.h.

Referenced by absoluteDifference(), initResultArrays(), relativeDifference(), runSimulation(), simulation_array(), and simulationResult().

◆ m_simulation

std::unique_ptr<ISimulation> SimDataPair::m_simulation

private

Current simulation for given set of parameters.

Definition at line 93 of file SimDataPair.h.

Referenced by initResultArrays(), numberOfFitElements(), and runSimulation().

◆ m_simulation_builder

simulation_builder_t SimDataPair::m_simulation_builder

private

ISimulation builder from the user to construct simulation for given set of parameters.

Definition at line 90 of file SimDataPair.h.

Referenced by runSimulation(), and validate().

◆ m_uncertainties

SimulationResult SimDataPair::m_uncertainties

private

Weights from experimental data uncertainties. Masked areas are nullified.

Definition at line 100 of file SimDataPair.h.

Referenced by initResultArrays(), uncertainties(), and uncertainties_array().

◆ m_user_weights

SimulationResult SimDataPair::m_user_weights

private

Manually defined (user) weights. Masked areas are nullified.

Definition at line 102 of file SimDataPair.h.

Referenced by initResultArrays(), user_weights_array(), and userWeights().

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

/home/www/ba/Core/Fitting/SimDataPair.h
/home/www/ba/Core/Fitting/SimDataPair.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ SimDataPair() [1/3]

◆ SimDataPair() [2/3]

◆ SimDataPair() [3/3]

◆ ~SimDataPair()

Member Function Documentation

◆ absoluteDifference()

◆ containsUncertainties()

◆ experimental_array()

◆ experimentalData()

◆ initResultArrays()

◆ numberOfFitElements()

◆ relativeDifference()

◆ runSimulation()

◆ simulation_array()

◆ simulationResult()

◆ uncertainties()

◆ uncertainties_array()

◆ user_weights_array()

◆ userWeights()

◆ validate()

Member Data Documentation

◆ m_exp_data

◆ m_raw_data

◆ m_raw_uncertainties

◆ m_raw_user_weights

◆ m_sim_data

◆ m_simulation

◆ m_simulation_builder

◆ m_uncertainties

◆ m_user_weights