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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#pragma once
#include <constants/ConstantsSI.h>
#include <constants/vdwTable.h>
#include <math/ConstexprMath.h>
namespace ausaxs::constants::exv {
namespace detail {
struct ExvSet {
double H;
double C, CH, CH2, CH3;
double N, NH, NH2, NH3;
double O, OH;
double S, SH;
};
constexpr double volume(double radius) {
return 4*std::numbers::pi/3*constexpr_math::pow(radius, 3);
}
}
// from original CRYSOL paper, 1995: https://doi.org/10.1107/S0021889895007047
constexpr detail::ExvSet Traube {
.H = 0.00515*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.C = 0.01644*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.CH = 0.02159*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.CH2 = 0.02674*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.CH3 = 0.03189*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.N = 0.00249*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.NH = 0.00764*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.NH2 = 0.01279*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.NH3 = 0.01794*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.O = 0.00913*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.OH = 0.01428*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.S = 0.01986*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3),
.SH = 0.02510*constexpr_math::pow(constants::SI::length::nm/constants::SI::length::A, 3)
};
// table I, V^vor from Schaefer et al, 2001: https://doi.org/10.1002/JCC.1137
constexpr detail::ExvSet Voronoi_implicit_H {
.H = 0,
.C = 8.895,
.CH = 12.430,
.CH2 = 22.033,
.CH3 = 34.092,
.N = 9.558,
.NH = 14.944,
.NH2 = 22.129,
.NH3 = 20.641,
.O = 22.315,
.OH = 23.266,
.S = 26.356,
.SH = 34.192
};
// table I, V^mf from Schaefer et al, 2001: https://doi.org/10.1002/JCC.1137
constexpr detail::ExvSet MinimumFluctuation_implicit_H {
.H = 0,
.C = 12.352,
.CH = 11.640,
.CH2 = 34.583,
.CH3 = 41.851,
.N = 0.027,
.NH = 2.181,
.NH2 = 20.562,
.NH3 = 20.722,
.O = 14.238,
.OH = 20.911,
.S = 15.413,
.SH = 28.529
};
// table I, V^vor_H from Schaefer et al, 2001: https://doi.org/10.1002/JCC.1137
constexpr detail::ExvSet Voronoi_explicit_H {
.H = 12.958,
.C = 8.658,
.CH = 11.784,
.CH2 = 20.682,
.CH3 = 33.175,
.N = 9.144,
.NH = 7.119,
.NH2 = 5.859,
.NH3 = 2.588,
.O = 19.167,
.OH = 13.099,
.S = 25.715,
.SH = 32.333
};
// table I, V^mf_H from Schaefer et al, 2001: https://doi.org/10.1002/JCC.1137
constexpr detail::ExvSet MinimumFluctuation_explicit_H {
.H = 0.347,
.C = 12.734,
.CH = 11.399,
.CH2 = 34.828,
.CH3 = 42.011,
.N = 0.018,
.NH = 1.451,
.NH2 = 19.064,
.NH3 = 17.498,
.O = 14.334,
.OH = 20.312,
.S = 15.242,
.SH = 28.475
};
// based on the van der waals radii of each atom
constexpr detail::ExvSet vdw {
.H = detail::volume(constants::radius::vdw::H),
.C = detail::volume(constants::radius::vdw::C),
.CH = detail::volume(constants::radius::vdw::C) + 1*detail::volume(constants::radius::vdw::H),
.CH2 = detail::volume(constants::radius::vdw::C) + 2*detail::volume(constants::radius::vdw::H),
.CH3 = detail::volume(constants::radius::vdw::C) + 3*detail::volume(constants::radius::vdw::H),
.N = detail::volume(constants::radius::vdw::N),
.NH = detail::volume(constants::radius::vdw::N) + 1*detail::volume(constants::radius::vdw::H),
.NH2 = detail::volume(constants::radius::vdw::N) + 2*detail::volume(constants::radius::vdw::H),
.NH3 = detail::volume(constants::radius::vdw::N) + 3*detail::volume(constants::radius::vdw::H),
.O = detail::volume(constants::radius::vdw::O),
.OH = detail::volume(constants::radius::vdw::O) + detail::volume(constants::radius::vdw::H),
.S = detail::volume(constants::radius::vdw::S),
.SH = detail::volume(constants::radius::vdw::S) + detail::volume(constants::radius::vdw::H)
};
/**
* @brief Get the currently used displaced volume set as specified by the settings.
*/
detail::ExvSet get_exv_set();
//! Remember to update settings::molecule::DisplacedVolumeSet::Default if this is changed
inline constexpr const detail::ExvSet& standard = MinimumFluctuation_implicit_H;
constexpr double OH2 = 2.98*constexpr_math::pow(10., -23)*constexpr_math::pow(constants::SI::length::cm/constants::SI::length::A, 3);
constexpr double Ar = detail::volume(constants::radius::vdw::Ar);
}
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