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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <fitter/SmartFitter.h>
#include <fitter/FitResult.h>
#include <hist/intensity_calculator/ICompositeDistanceHistogramExv.h>
#include <dataset/SimpleDataset.h>
#include <math/CubicSpline.h>
#include <mini/All.h>
#include <settings/FitSettings.h>
#include <constants/ConstantsFitParameters.h>
#include <utility/Console.h>
#include <cassert>
using namespace ausaxs;
using namespace ausaxs::fitter;
SmartFitter::~SmartFitter() = default;
SmartFitter::SmartFitter(SmartFitter&&) noexcept = default;
SmartFitter& SmartFitter::operator=(SmartFitter&&) noexcept = default;
SmartFitter::EnabledFitParameters SmartFitter::EnabledFitParameters::initialize_from_settings() {
return {
.hydration = settings::fit::fit_hydration,
.excluded_volume = settings::fit::fit_excluded_volume,
.solvent_density = settings::fit::fit_solvent_density,
.atomic_debye_waller = settings::fit::fit_atomic_debye_waller,
.exv_debye_waller = settings::fit::fit_exv_debye_waller
};
}
unsigned int SmartFitter::EnabledFitParameters::get_enabled_pars_count() const {return hydration+excluded_volume+solvent_density+atomic_debye_waller+exv_debye_waller;}
void SmartFitter::EnabledFitParameters::apply_pars(const std::vector<double>& params, observer_ptr<hist::DistanceHistogram> model) {
assert(
params.size() == get_enabled_pars_count()
&& "SmartFitter::EnabledFitParameters::apply_pars: Invalid number of parameters."
);
int index = 0;
if (hydration) {static_cast<hist::ICompositeDistanceHistogram*>(model)->apply_water_scaling_factor(params[index++]);}
if (excluded_volume) {static_cast<hist::ICompositeDistanceHistogramExv*>(model)->apply_excluded_volume_scaling_factor(params[index++]);}
if (solvent_density) {static_cast<hist::ICompositeDistanceHistogramExv*>(model)->apply_solvent_density_scaling_factor(params[index++]);}
if (atomic_debye_waller) {static_cast<hist::ICompositeDistanceHistogramExv*>(model)->apply_atomic_debye_waller_factor(params[index++]);}
if (exv_debye_waller) {static_cast<hist::ICompositeDistanceHistogramExv*>(model)->apply_exv_debye_waller_factor(params[index++]);}
}
void SmartFitter::EnabledFitParameters::validate_model(observer_ptr<hist::DistanceHistogram> h) {
if (h == nullptr) {throw except::invalid_argument("SmartFitter::EnabledFitParameters::validate_model: Cannot fit without a model.");}
if (hydration && dynamic_cast<hist::ICompositeDistanceHistogram*>(h) == nullptr) {
console::print_warning("SmartFitter::EnabledFitParameters::validate_model: Hydration shell fitting is enabled, but the model does not support hydration shell operations. Disabling hydration shell fitting.");
hydration = false;
}
if ((excluded_volume || solvent_density) && dynamic_cast<hist::ICompositeDistanceHistogramExv*>(h) == nullptr) {
console::print_warning("SmartFitter::EnabledFitParameters::validate_model: Excluded volume fitting is enabled, but the model does not support excluded volume operations. Disabling excluded volume fitting.");
excluded_volume = false;
solvent_density = false;
}
if ((atomic_debye_waller || exv_debye_waller) && dynamic_cast<hist::ICompositeDistanceHistogramExv*>(h) == nullptr) {
console::print_warning("SmartFitter::EnabledFitParameters::validate_model: Debye-Waller fitting is enabled, but the model does not support Debye-Waller operations. Disabling Debye-Waller fitting.");
atomic_debye_waller = false;
exv_debye_waller = false;
}
}
SmartFitter::SmartFitter(const SimpleDataset& data) : data(data) {enabled_fit_parameters = EnabledFitParameters::initialize_from_settings();}
SmartFitter::SmartFitter(const SimpleDataset& saxs, std::unique_ptr<hist::DistanceHistogram> h) : SmartFitter(saxs) {
enabled_fit_parameters = EnabledFitParameters::initialize_from_settings();
set_model(std::move(h));
}
observer_ptr<hist::ICompositeDistanceHistogramExv> cast_exv(observer_ptr<hist::DistanceHistogram> hist) {
return static_cast<hist::ICompositeDistanceHistogramExv*>(hist);
}
observer_ptr<hist::ICompositeDistanceHistogram> cast_h(observer_ptr<hist::DistanceHistogram> hist) {
return static_cast<hist::ICompositeDistanceHistogram*>(hist);
}
std::vector<mini::Parameter> SmartFitter::get_default_guess() const {
std::vector<mini::Parameter> guess;
if (enabled_fit_parameters.hydration) {
guess.emplace_back(
mini::Parameter{
constants::fit::to_string(constants::fit::Parameters::SCALING_WATER),
1,
cast_h(model.get())->get_water_scaling_factor_limits()
}
);
}
if (enabled_fit_parameters.excluded_volume) {
guess.emplace_back(
mini::Parameter{
constants::fit::to_string(constants::fit::Parameters::SCALING_EXV),
1,
cast_exv(model.get())->get_excluded_volume_scaling_factor_limits()
}
);
}
if (enabled_fit_parameters.solvent_density) {
guess.emplace_back(
mini::Parameter{
constants::fit::to_string(constants::fit::Parameters::SCALING_RHO),
1,
cast_exv(model.get())->get_solvent_density_scaling_factor_limits()
}
);
}
if (enabled_fit_parameters.atomic_debye_waller) {
guess.emplace_back(
mini::Parameter{
constants::fit::to_string(constants::fit::Parameters::DEBYE_WALLER_ATOMIC),
0,
cast_exv(model.get())->get_debye_waller_factor_limits()
}
);
}
if (enabled_fit_parameters.exv_debye_waller) {
guess.emplace_back(
mini::Parameter{
constants::fit::to_string(constants::fit::Parameters::DEBYE_WALLER_EXV),
0,
cast_exv(model.get())->get_debye_waller_factor_limits()
}
);
}
return guess;
}
fitter::detail::LinearLeastSquares SmartFitter::prepare_linear_fitter(const std::vector<double>& params) {
assert(
params.size() == enabled_fit_parameters.get_enabled_pars_count()
&& "SmartFitter::get_model_curve: Invalid number of parameters."
);
enabled_fit_parameters.apply_pars(params, model.get());
return detail::LinearLeastSquares(splice(model->debye_transform().get_counts()), data.y(), data.yerr());
}
std::unique_ptr<FitResult> SmartFitter::fit() {
enabled_fit_parameters = EnabledFitParameters::initialize_from_settings();
enabled_fit_parameters.validate_model(model.get());
if (guess.empty()) {guess = get_default_guess();}
if (enabled_fit_parameters.get_enabled_pars_count() == 0) {
auto linear_fitter = prepare_linear_fitter({});
return linear_fitter.fit();
}
auto f = std::bind(&SmartFitter::chi2, this, std::placeholders::_1);
auto mini = mini::create_minimizer(algorithm, std::move(f), guess);
auto res = mini->minimize();
auto linear_fitter = prepare_linear_fitter(res.get_parameter_values());
auto linear_fit = linear_fitter.fit();
assert(std::abs(linear_fit->fval - res.fval) < 1e-6 && "SmartFitter::fit: Linear fit and minimizer results do not match.");
auto fit_result = std::make_unique<FitResult>(res, res.fval, dof()+2); // start with the fit performed here
fit_result->add_fit(linear_fit.get(), true); // add the a,b inner fit
fit_result->set_data_curves(
data.x(), // q
data.y(), // I
data.yerr(), // I_err
linear_fitter.get_model_curve(linear_fit->get_parameter_values()), // I_fit
linear_fitter.get_residuals(linear_fit->get_parameter_values()) // residuals
);
fit_result->evaluated_points = mini->get_evaluated_points(); // add the evaluated points
return fit_result;
}
std::vector<double> SmartFitter::fit_params_only() {
enabled_fit_parameters = EnabledFitParameters::initialize_from_settings();
enabled_fit_parameters.validate_model(model.get());
if (guess.empty()) {guess = get_default_guess();}
std::function<double(std::vector<double>)> f = std::bind(&SmartFitter::chi2, this, std::placeholders::_1);
auto mini = mini::create_minimizer(algorithm, std::move(f), guess);
return mini->minimize().get_parameter_values();
}
std::vector<double> SmartFitter::get_residuals(const std::vector<double>& params) {
auto fitter = prepare_linear_fitter(params);
return fitter.get_residuals();
}
std::vector<double> SmartFitter::get_model_curve(const std::vector<double>& params) {
auto fitter = prepare_linear_fitter(params);
return fitter.get_model_curve();
}
observer_ptr<hist::DistanceHistogram> SmartFitter::get_model() {
return model.get();
}
SimpleDataset SmartFitter::get_data() const {
return data;
}
unsigned int SmartFitter::size() const {
return data.size();
}
unsigned int SmartFitter::dof() const {
return data.size() - 2 - enabled_fit_parameters.get_enabled_pars_count();
}
void SmartFitter::set_guess(std::vector<mini::Parameter>&& guess) {
if (unsigned int N = enabled_fit_parameters.get_enabled_pars_count(); guess.size() != N) {
throw except::invalid_argument("SmartFitter::set_guess: Invalid number of parameters. Got " + std::to_string(guess.size()) + ", expected " + std::to_string(N) + ".");
}
// validate and reorder the parameters
std::vector<int> order;
for (unsigned int i = 0; i < guess.size(); ++i) {
if (guess[i].name == constants::fit::to_string(constants::fit::Parameters::SCALING_WATER)) {
if (!enabled_fit_parameters.hydration) {throw except::invalid_argument("SmartFitter::set_guess: Cannot set hydration scaling factor when hydration is disabled.");}
order.push_back(0);
} else if (guess[i].name == constants::fit::to_string(constants::fit::Parameters::SCALING_EXV)) {
if (!enabled_fit_parameters.excluded_volume) {throw except::invalid_argument("SmartFitter::set_guess: Cannot set excluded volume scaling factor when excluded volume is disabled.");}
order.push_back(1);
} else if (guess[i].name == constants::fit::to_string(constants::fit::Parameters::SCALING_RHO)) {
if (!enabled_fit_parameters.solvent_density) {throw except::invalid_argument("SmartFitter::set_guess: Cannot set solvent density scaling factor when solvent density is disabled.");}
order.push_back(2);
} else if (guess[i].name == constants::fit::to_string(constants::fit::Parameters::DEBYE_WALLER_ATOMIC)) {
if (!enabled_fit_parameters.atomic_debye_waller) {throw except::invalid_argument("SmartFitter::set_guess: Cannot set atomic Debye-Waller factor when atomic Debye-Waller is disabled.");}
order.push_back(3);
} else if (guess[i].name == constants::fit::to_string(constants::fit::Parameters::DEBYE_WALLER_EXV)) {
if (!enabled_fit_parameters.exv_debye_waller) {throw except::invalid_argument("SmartFitter::set_guess: Cannot set excluded volume Debye-Waller factor when excluded volume Debye-Waller is disabled.");}
order.push_back(4);
} else {
throw except::invalid_argument("SmartFitter::set_guess: Unknown parameter name: \"" + guess[i].name + "\"");
}
}
this->guess.clear();
std::for_each(order.begin(), order.end(), [&] (int i) {this->guess.push_back(guess[i]);});
}
void SmartFitter::set_model(std::unique_ptr<hist::DistanceHistogram> h) {
model = std::move(h);
}
std::vector<double> SmartFitter::splice(const std::vector<double>& ym) const {
std::vector<double> Im(data.size()); // spliced model values
math::CubicSpline s(model->get_q_axis(), ym);
for (unsigned int i = 0; i < data.size(); ++i) {
Im[i] = s.spline(data.x(i));
}
return Im;
}
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