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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <settings/SettingsValidation.h>
#include <settings/All.h>
#include <constants/ConstantsAxes.h>
#include <utility/Console.h>
#include <utility/Logging.h>
using namespace ausaxs;
void settings::validate_settings() {
// check for exv fitting support
switch (settings::hist::get_histogram_manager()) {
// the following managers do not support exv fitting
case settings::hist::HistogramManagerChoice::HistogramManager:
case settings::hist::HistogramManagerChoice::HistogramManagerMT:
case settings::hist::HistogramManagerChoice::HistogramSymmetryManagerMT:
case settings::hist::HistogramManagerChoice::PartialHistogramManager:
case settings::hist::HistogramManagerChoice::PartialHistogramManagerMT:
case settings::hist::HistogramManagerChoice::PartialHistogramSymmetryManagerMT:
if (settings::fit::fit_excluded_volume) {
console::print_warning("Warning: The chosen histogram manager does not support excluded volume fitting. Disabling excluded volume fitting.");
settings::fit::fit_excluded_volume = false;
}
// we explicitly write each case to ensure we will get a compiler warning for new managers in the future
case settings::hist::HistogramManagerChoice::HistogramManagerMTFFAvg:
case settings::hist::HistogramManagerChoice::HistogramManagerMTFFExplicit:
case settings::hist::HistogramManagerChoice::FoXSManager:
case settings::hist::HistogramManagerChoice::PepsiManager:
case settings::hist::HistogramManagerChoice::CrysolManager:
case settings::hist::HistogramManagerChoice::HistogramManagerMTFFGrid:
case settings::hist::HistogramManagerChoice::HistogramManagerMTFFGridScalableExv:
case settings::hist::HistogramManagerChoice::HistogramManagerMTFFGridSurface:
case settings::hist::HistogramManagerChoice::Count:
break;
}
// if the pepsi mimic exv method is used, also match the cell widths and hydration strategy to theirs
switch (settings::hydrate::hydration_strategy) {
case settings::hydrate::HydrationStrategy::PepsiStrategy:
if (settings::grid::cell_width < 3) {
console::print_warning("Warning: The Pepsi hydration method requires a specific set of grid options. Setting grid width to 3Å and all atomic radii to 3Å.");
settings::grid::cell_width = 3;
settings::grid::min_exv_radius = 3;
}
break;
default:
break;
}
{ // check for grid cell width compatibility
double grid_ratio = settings::grid::exv::width/settings::grid::cell_width;
if (std::abs(grid_ratio - int(grid_ratio))) {
console::print_warning("Warning: The grid cell width is not a multiple of the excluded volume radius. This may lead to artifacts in the excluded volume calculation.");
}
}
{ // if the user wants to keep hydrogens, they should be treated explicitly
if (settings::general::keep_hydrogens) {
settings::molecule::implicit_hydrogens = false;
} else {
settings::molecule::implicit_hydrogens = true;
}
}
}
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