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// SPDX-License-Identifier: LGPL-3.0-or-later
// Author: Kristian Lytje
#include <crystal/Fval.h>
#include <utility/Basis3D.h>
#include <data/Molecule.h>
#include <data/Body.h>
#include <data/atoms/AtomFF.h>
#include <constants/Constants.h>
using namespace ausaxs;
using namespace ausaxs::crystal;
Fval::Fval() = default;
Fval::Fval(int h, int k, int l) : hkl(h, k, l) {
q = Q();
qlength = q.norm();
fval = F();
}
void Fval::set_points(std::vector<Vector3<double>>&& points) {
Fval::points = std::move(points);
}
void Fval::set_basis(const Basis3D& basis) {
ap = {2*std::numbers::pi/basis.x.x(), 0, 0};
bp = {0, 2*std::numbers::pi/basis.y.y(), 0};
cp = {0, 0, 2*std::numbers::pi/basis.z.z()};
}
std::vector<Vector3<double>>& Fval::get_points() {
return points;
}
Basis3D Fval::get_basis() {
return Basis3D(ap, bp, cp);
}
double Fval::I() const {
return std::norm(fval);
}
data::Molecule Fval::as_protein() {
std::vector<data::Atom> atoms(points.size());
for (unsigned int i = 0; i < points.size(); i++) {
atoms[i] = data::Atom(points[i], 1);
}
return data::Molecule(std::vector{data::Body(atoms)});
}
// #include <settings/CrystalSettings.h>
// std::vector<std::complex<double>> x_factors;
// std::vector<std::complex<double>> y_factors;
// std::vector<std::complex<double>> z_factors;
// std::vector<std::complex<double>> int_factors;
// void Fval::precompute_factors() {
// x_factors.reserve(points.size());
// y_factors.reserve(points.size());
// z_factors.reserve(points.size());
// for (const Vector3<double>& point : points) {
// std::complex<double> x_factor = std::polar(1.0, -2*std::numbers::pi*ap.x()*point.x());
// std::complex<double> y_factor = std::polar(1.0, -2*std::numbers::pi*bp.y()*point.y());
// std::complex<double> z_factor = std::polar(1.0, -2*std::numbers::pi*cp.z()*point.z());
// x_factors.push_back(x_factor);
// y_factors.push_back(y_factor);
// z_factors.push_back(z_factor);
// }
// auto max = std::max({settings::crystal::h, settings::crystal::k, settings::crystal::l});
// int_factors.reserve(2*max+1);
// for (double i = -max; i <= max; ++i) {
// int_factors.push_back(std::polar(1.0, i));
// }
// }
std::complex<double> Fval::F() {
std::complex<double> result = 0;
for (const Vector3<double>& point : points) {
result += std::polar(1.0, -q.dot(point));
}
return result;
}
Vector3<double> Fval::Q() const {
return Q(hkl);
}
Vector3<double> Fval::Q(const Miller& miller) {
return miller.h*ap + miller.k*bp + miller.l*cp;
}
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