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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Sample/SoftParticle/Gauss.cpp
//! @brief Implements class GaussSphere.
//!
//! @homepage http://www.bornagainproject.org
//! @license GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************************************
#include "Sample/SoftParticle/Gauss.h"
#include "Base/Util/Assert.h"
#include "Sample/Shape/BoxNet.h"
#include "Sample/Shape/TruncatedEllipsoidNet.h"
#include <limits>
#include <numbers>
using std::numbers::pi;
GaussSphere::GaussSphere(const std::vector<double> P)
: IFormfactor(P)
, m_mean_radius(m_P[0])
{
validateOrThrow();
}
GaussSphere::GaussSphere(double mean_radius)
: GaussSphere(std::vector<double>{mean_radius})
{
}
complex_t GaussSphere::formfactor(C3 q) const
{
ASSERT(m_validated);
const double max_ql = std::sqrt(-4 * pi * std::log(std::numeric_limits<double>::min()) / 3);
double qzh = q.z().real() * m_mean_radius;
if (std::abs(qzh) > max_ql)
return 0.0;
double qxr = q.x().real() * m_mean_radius;
if (std::abs(qxr) > max_ql)
return 0.0;
double qyr = q.y().real() * m_mean_radius;
if (std::abs(qyr) > max_ql)
return 0.0;
return pow(m_mean_radius, 3) * std::exp(-(qxr * qxr + qyr * qyr + qzh * qzh) / 4.0 / pi);
}
std::string GaussSphere::validate() const
{
std::vector<std::string> errs;
requestGt0(errs, m_mean_radius, "mean_radius");
if (!errs.empty())
return jointError(errs);
const double R = m_mean_radius;
m_shape3D = std::make_unique<TruncatedEllipsoidNet>(R, R, R, 2 * R, 0);
m_validated = true;
return "";
}
bool GaussSphere::contains(const R3&) const
{
throw std::runtime_error("Soft particle cannot be used as mesocrystal outer shape");
}
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