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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Sim/Fitting/SimDataPair.cpp
//! @brief Defines class SimDataPair.
//!
//! @homepage http://www.bornagainproject.org
//! @license GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************************************
#include "Sim/Fitting/SimDataPair.h"
#include "Base/Axis/Frame.h"
#include "Base/Axis/Scale.h"
#include "Base/Math/Numeric.h"
#include "Base/Util/Assert.h"
#include "Device/Data/Datafield.h"
#include "Device/Detector/IDetector.h"
#include "Sim/Simulation/ScatteringSimulation.h"
#include <utility>
namespace {
bool haveSameSizes(const IDetector& detector, const Datafield& data)
{
if (data.rank() != 2)
return false;
for (size_t i = 0; i < 2; ++i)
if (data.axis(i).size() != detector.axis(i).size())
return false;
return true;
}
//! Convert user data to Datafield object for later drawing in various axes units.
//! User data will be cropped to the ROI defined in the simulation, amplitudes in areas
//! corresponding to the masked areas of the detector will be set to zero.
Datafield repositionData(const ScatteringSimulation& simulation, const Datafield& data)
{
auto frame = std::make_unique<Frame>(simulation.detector().clippedFrame());
std::vector<double> values(frame->size(), 0.);
std::vector<double> errors;
if (data.hasErrorSigmas())
errors = std::vector<double>(frame->size(), 0.);
const IDetector& det = simulation.detector();
std::vector<size_t> ai = det.activeIndices();
if (frame->hasSameSizes(data.frame())) {
for (unsigned long i : ai) {
values[i] = data[i];
if (data.hasErrorSigmas())
errors[i] = data.errorSigmas()[i];
}
} else if (haveSameSizes(simulation.detector(), data)) {
// experimental data has same shape as the detector, we have to copy the original
// data to a smaller roi map
for (unsigned long i : ai) {
values[i] = data[det.roiToFullIndex(i)];
if (data.hasErrorSigmas())
errors[i] = data.errorSigmas()[det.roiToFullIndex(i)];
}
} else
throw std::runtime_error(
"FitObject::init_dataset: Detector and experimental data have different shape");
return {*frame, values, errors};
}
} // namespace
// ************************************************************************************************
// class implementation
// ************************************************************************************************
SimDataPair::SimDataPair(const SimulationWrapper& sim, const Datafield& raw_data,
const double weight)
: m_simulation_builder(sim)
, m_raw_data(raw_data.clone())
, m_weight(weight)
{
validate();
}
SimDataPair::SimDataPair(SimDataPair&& other) noexcept = default;
SimDataPair::~SimDataPair() = default;
void SimDataPair::execSimulation(const mumufit::Parameters& params)
{
m_sim_data = std::make_unique<Datafield>(m_simulation_builder.simulate(params));
ASSERT(!m_sim_data->empty());
if (m_exp_data) {
if (!m_exp_data->empty()) {
// discard the simulation artifacts (if any)
m_simulation_builder.discard();
// TODO: why this early return?
return;
}
}
// TODO: why experimental data is replaced in this case?
auto* const sim2d = dynamic_cast<ScatteringSimulation*>(m_simulation_builder.simulation.get());
if (sim2d)
m_exp_data = std::make_unique<Datafield>(repositionData(*sim2d, *m_raw_data));
else
m_exp_data = std::make_unique<Datafield>(*m_raw_data);
}
bool SimDataPair::containsUncertainties() const
{
return m_raw_data->hasErrorSigmas();
}
Datafield SimDataPair::simulationResult() const
{
ASSERT(m_sim_data);
ASSERT(!m_sim_data->empty());
return *m_sim_data;
}
Datafield SimDataPair::experimentalData() const
{
ASSERT(m_exp_data);
ASSERT(!m_exp_data->empty());
return *m_exp_data;
}
std::vector<double> SimDataPair::simulation_array() const
{
return simulationResult().flatVector();
}
std::vector<double> SimDataPair::experimental_array() const
{
return experimentalData().flatVector();
}
std::vector<double> SimDataPair::uncertainties_array() const
{
ASSERT(m_exp_data);
return m_exp_data->errorSigmas();
}
//! Returns relative difference between simulation and experimental data.
Datafield SimDataPair::relativeDifference() const
{
size_t N = m_sim_data->size();
if (N == 0)
throw std::runtime_error("Empty simulation data => won't compute relative difference");
if (!m_exp_data || m_exp_data->size() != N)
throw std::runtime_error("Different data shapes => won't compute relative difference");
std::vector<double> data(N, 0.);
for (size_t i = 0; i < N; ++i)
data[i] = Numeric::relativeDifference((*m_sim_data)[i], (*m_exp_data)[i]);
return {Datafield(m_sim_data->frame(), data)};
}
Datafield SimDataPair::absoluteDifference() const
{
size_t N = m_sim_data->size();
if (N == 0)
throw std::runtime_error("Empty simulation data => won't compute absolute difference");
if (!m_exp_data || m_exp_data->size() != N)
throw std::runtime_error("Different data shapes => won't compute absolute difference");
std::vector<double> data(N, 0.);
for (size_t i = 0; i < N; ++i)
data[i] = std::abs((*m_sim_data)[i] - (*m_exp_data)[i]);
return {Datafield(m_sim_data->frame(), data)};
}
void SimDataPair::validate() const
{
m_simulation_builder.check();
if (!m_raw_data)
throw std::runtime_error("Error in SimDataPair: passed experimental data array is empty");
}
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