1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25
|
// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <form_factor/ExvTable.h>
#include <settings/MoleculeSettings.h>
#include <stdexcept>
#include <string>
using namespace ausaxs;
constants::exv::detail::ExvSet constants::exv::get_exv_set() {
switch (settings::molecule::exv_set) {
case settings::molecule::ExvSet::Traube: return Traube;
case settings::molecule::ExvSet::Voronoi_explicit_H: return Voronoi_explicit_H;
case settings::molecule::ExvSet::Voronoi_implicit_H: return Voronoi_implicit_H;
case settings::molecule::ExvSet::MinimumFluctutation_explicit_H: return MinimumFluctuation_explicit_H;
case settings::molecule::ExvSet::MinimumFluctutation_implicit_H: return MinimumFluctuation_implicit_H;
case settings::molecule::ExvSet::vdw: return vdw;
default:
throw std::runtime_error(
"constants::displaced_volume::get_exv_set: Invalid displaced volume set"
"(enum " + std::to_string(static_cast<int>(settings::molecule::exv_set)) + ")");
}
}
|