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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <settings/MoleculeSettings.h>
#include <settings/SettingsIORegistry.h>
#include <utility/StringUtils.h>
#include <utility/Exceptions.h>
using namespace ausaxs;
bool settings::molecule::center = true;
bool settings::molecule::implicit_hydrogens = true;
bool settings::molecule::use_occupancy = true;
settings::molecule::ExvSet settings::molecule::exv_set = settings::molecule::ExvSet::Default;
#if DEBUG
bool settings::molecule::throw_on_unknown_atom = true;
#else
bool settings::molecule::throw_on_unknown_atom = false;
#endif
namespace ausaxs::settings::io {
settings::io::SettingSection molecule_section("Molecule", {
settings::io::create(molecule::center, "center"),
settings::io::create(molecule::throw_on_unknown_atom, "throw_on_unknown_atom"),
settings::io::create(molecule::implicit_hydrogens, "implicit_hydrogens"),
settings::io::create(molecule::use_occupancy, "use_occupancy"),
settings::io::create(molecule::exv_set, "exv_volume")
});
settings::io::SettingSection hydrate_section("Hydrate", {
settings::io::create(hydrate::hydration_strategy, "hydration_strategy"),
settings::io::create(hydrate::culling_strategy, "culling_strategy")
});
}
settings::hydrate::HydrationStrategy settings::hydrate::hydration_strategy = HydrationStrategy::RadialStrategy;
settings::hydrate::CullingStrategy settings::hydrate::culling_strategy = CullingStrategy::NoStrategy;
double settings::hydrate::shell_correction = -0.35;
template<> std::string settings::io::detail::SettingRef<settings::hydrate::HydrationStrategy>::get() const {
switch (settingref) {
case settings::hydrate::HydrationStrategy::RadialStrategy: return "radial";
case settings::hydrate::HydrationStrategy::AxesStrategy: return "axes";
case settings::hydrate::HydrationStrategy::JanStrategy: return "jan";
case settings::hydrate::HydrationStrategy::PepsiStrategy: return "pepsi";
case settings::hydrate::HydrationStrategy::NoStrategy: return "none";
default: return std::to_string(static_cast<int>(settingref));
}
}
template<> void settings::io::detail::SettingRef<settings::hydrate::HydrationStrategy>::set(const std::vector<std::string>& val) {
auto str = utility::to_lowercase(val[0]);
if (str == "radial") {settingref = settings::hydrate::HydrationStrategy::RadialStrategy;}
else if (str == "axes") {settingref = settings::hydrate::HydrationStrategy::AxesStrategy;}
else if (str == "jan") {settingref = settings::hydrate::HydrationStrategy::JanStrategy;}
else if (str == "pepsi") {settingref = settings::hydrate::HydrationStrategy::PepsiStrategy;}
else if (str == "none") {settingref = settings::hydrate::HydrationStrategy::NoStrategy;}
else if (!val[0].empty() && std::isdigit(val[0][0])) {settingref = static_cast<settings::hydrate::HydrationStrategy>(std::stoi(val[0]));}
else {
throw except::io_error("settings::hydrate::placement_strategy: Unkown HydrationStrategy \"" + str + "\". Did you forget to add parsing support for it in MoleculeSettings.cpp?");
}
}
template<> std::string settings::io::detail::SettingRef<settings::hydrate::CullingStrategy>::get() const {return std::to_string(static_cast<int>(settingref));}
template<> void settings::io::detail::SettingRef<settings::hydrate::CullingStrategy>::set(const std::vector<std::string>& val) {
settingref = static_cast<settings::hydrate::CullingStrategy>(std::stoi(val[0]));
}
template<> std::string settings::io::detail::SettingRef<settings::molecule::ExvSet>::get() const {
switch (settingref) {
case settings::molecule::ExvSet::Traube: return "traube";
case settings::molecule::ExvSet::Voronoi_implicit_H: return "voronoi_implicit_h";
case settings::molecule::ExvSet::Voronoi_explicit_H: return "voronoi_explicit_h";
case settings::molecule::ExvSet::MinimumFluctutation_implicit_H: return "minimum_fluctuation_implicit_h";
case settings::molecule::ExvSet::MinimumFluctutation_explicit_H: return "minimum_fluctuation_explicit_h";
case settings::molecule::ExvSet::vdw: return "vdw";
default: return std::to_string(static_cast<int>(settingref));
}
}
template<> void settings::io::detail::SettingRef<settings::molecule::ExvSet>::set(const std::vector<std::string>& val) {
auto str = utility::to_lowercase(val[0]);
if (str == "traube") {settingref = settings::molecule::ExvSet::Traube;}
else if (str == "voronoi_implicit_h" || str == "voronoi") {settingref = settings::molecule::ExvSet::Voronoi_implicit_H;}
else if (str == "voronoi_explicit_h") {settingref = settings::molecule::ExvSet::Voronoi_explicit_H;}
else if (str == "minimum_fluctuation_implicit_h" || str == "mf") {settingref = settings::molecule::ExvSet::MinimumFluctutation_implicit_H;}
else if (str == "minimum_fluctuation_explicit_h") {settingref = settings::molecule::ExvSet::MinimumFluctutation_explicit_H;}
else if (str == "vdw") {settingref = settings::molecule::ExvSet::vdw;}
else if (!val[0].empty() && std::isdigit(val[0][0])) {settingref = static_cast<settings::molecule::ExvSet>(std::stoi(val[0]));}
else {
throw except::io_error("settings::molecule::displaced_volume_set: Unkown DisplacedVolumeSet \"" + str + "\". Did you forget to add parsing support for it in MoleculeSettings.cpp?");
}
}
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