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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <hist/detail/SimpleExvModel.h>
#include <hist/detail/data/CompactCoordinatesXYZW.h>
#include <utility/Exceptions.h>
#include <utility/Console.h>
#include <constants/Constants.h>
#include <settings/HistogramSettings.h>
#include <settings/GeneralSettings.h>
#include <settings/ExvSettings.h>
#include <settings/FitSettings.h>
#include <settings/Flags.h>
#include <settings/SettingsIORegistry.h>
using namespace ausaxs;
unsigned int settings::axes::skip = 0;
bool settings::hist::weighted_bins = true;
// qmin
settings::detail::Setting<double> settings::axes::qmin = {
constants::axes::q_axis.min,
[](double& new_qmin) {
if (new_qmin < 0. || new_qmin > constants::axes::q_axis.max) {
console::print_warning(
"settings::axes::qmin: qmin must be in the range "
"[" + std::to_string(constants::axes::q_axis.min) + ", " + std::to_string(settings::axes::qmax) + "]. "
"Clamping to closest value."
);
new_qmin = std::clamp(new_qmin, constants::axes::q_axis.min, settings::axes::qmax.value);
}
}
};
// qmax
settings::detail::Setting<double> settings::axes::qmax = {
0.5,
[](double& new_qmax) {
if (new_qmax < 0. || new_qmax > constants::axes::q_axis.max) {
console::print_warning(
"settings::axes::qmax: qmax must be in the range"
"[" + std::to_string(settings::axes::qmin) + ", " + std::to_string(constants::axes::q_axis.max) + "]. "
"Clamping to closest value."
);
new_qmax = std::clamp(new_qmax, settings::axes::qmin.value, constants::axes::q_axis.max);
}
}
};
auto small_d_range_warning = [] (double bin_width, unsigned int bin_count) {
static bool warned = false;
if (warned) {return;}
warned = true;
console::print_warning(
"settings::axes::bin_width: The specified bin width (" + std::to_string(bin_width) + "\u212B) and bin count (" + std::to_string(bin_count) + ") "
"result in a maximum d-value of less than the recommended " + std::to_string(int(constants::axes::d_axis.max)) + "\u212B. "
"Structures larger than the new minimum of " + std::to_string(int(bin_width*bin_count)) + "\u212B will trigger segmentation faults. "
"Consider increasing the bin count or bin width to cover a longer range."
);
};
// bin_width
settings::detail::Setting<double> settings::axes::bin_width = {
constants::axes::d_axis.width(),
[](double& new_width) {
if (new_width*settings::axes::bin_count < constants::axes::d_axis.max) {small_d_range_warning(new_width, settings::axes::bin_count);}
if (std::abs(constants::axes::d_axis.width() - new_width) < 1e-6) {
settings::flags::custom_bin_width = false;
} else {
settings::flags::custom_bin_width = true;
}
settings::flags::inv_bin_width = 1./new_width;
}
};
// bin_count
settings::detail::Setting<unsigned int> settings::axes::bin_count = {
constants::axes::d_axis.bins,
[](unsigned int& new_count) {
if (new_count*settings::axes::bin_width < constants::axes::d_axis.max) {small_d_range_warning(settings::axes::bin_width, new_count);}
}
};
namespace ausaxs::settings::io {
settings::io::SettingSection axes_section("Axes", {
settings::io::create(axes::skip, "skip"),
settings::io::create(axes::qmin, "qmin"),
settings::io::create(axes::qmax, "qmax"),
});
settings::io::SettingSection hist_section("Histogram", {
settings::io::create(settings::hist::weighted_bins, "weighted_bins"),
settings::io::create(settings::axes::bin_width, "bin_width"),
settings::io::create(settings::axes::bin_count, "bin_count"),
});
}
settings::hist::HistogramManagerChoice settings::hist::get_histogram_manager() {
switch (settings::exv::exv_method) {
case settings::exv::ExvMethod::Simple:
// if no multi-threading is enabled, switch to the single-threaded manager
return settings::general::threads == 1
? settings::hist::HistogramManagerChoice::HistogramManager
: settings::hist::HistogramManagerChoice::HistogramManagerMT;
case settings::exv::ExvMethod::Average:
return settings::hist::HistogramManagerChoice::HistogramManagerMTFFAvg;
case settings::exv::ExvMethod::Fraser:
return settings::hist::HistogramManagerChoice::HistogramManagerMTFFExplicit;
case settings::exv::ExvMethod::Grid:
case settings::exv::ExvMethod::WAXSiS:
return settings::hist::HistogramManagerChoice::HistogramManagerMTFFGrid;
case settings::exv::ExvMethod::GridScalable:
// if no exv fitting is performed, switch to the faster grid manager
return settings::fit::fit_excluded_volume
? settings::hist::HistogramManagerChoice::HistogramManagerMTFFGridScalableExv
: settings::hist::HistogramManagerChoice::HistogramManagerMTFFGrid;
case settings::exv::ExvMethod::GridSurface:
return settings::fit::fit_excluded_volume
? settings::hist::HistogramManagerChoice::HistogramManagerMTFFGridSurface
: settings::hist::HistogramManagerChoice::HistogramManagerMTFFGrid;
case settings::exv::ExvMethod::CRYSOL:
return settings::hist::HistogramManagerChoice::CrysolManager;
case settings::exv::ExvMethod::FoXS:
return settings::hist::HistogramManagerChoice::FoXSManager;
case settings::exv::ExvMethod::Pepsi:
return settings::hist::HistogramManagerChoice::PepsiManager;
case settings::exv::ExvMethod::None:
ausaxs::hist::detail::SimpleExvModel::disable();
return settings::general::threads == 1
? settings::hist::HistogramManagerChoice::HistogramManager
: settings::hist::HistogramManagerChoice::HistogramManagerMT;
default:
throw except::unexpected("settings::hist::get_histogram_manager: Unknown ExvMethod. Did you forget to add it to the switch statement?");
}
}
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