Crystal.cpp

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//  ************************************************************************************************
//
//  BornAgain: simulate and fit reflection and scattering
//
//! @file      Sample/Particle/Crystal.cpp
//! @brief     Implements class Crystal.
//!
//! @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/Particle/Crystal.h"
#include "Base/Vector/Transform3D.h"
#include "Sample/Particle/FormFactorCrystal.h"
#include "Sample/Particle/Particle.h"
#include "Sample/Particle/ParticleComposition.h"
#include "Sample/Particle/SlicedParticle.h"
#include "Sample/Scattering/Rotations.h"
 
Crystal::Crystal(const IParticle& basis, const Lattice3D& lattice, double position_variance)
    : m_lattice(lattice), m_position_variance(position_variance)
{
    setName("Crystal");
    m_basis.reset(basis.clone());
    m_basis->registerAbundance(false);
    registerChild(m_basis.get());
    registerChild(&m_lattice);
}
 
Crystal::Crystal(IParticle* p_basis, const Lattice3D& lattice, double position_variance)
    : m_lattice(lattice), m_position_variance(position_variance)
{
    setName("Crystal");
    m_basis.reset(p_basis);
    registerChild(m_basis.get());
    registerChild(&m_lattice);
}
 
Crystal::~Crystal() = default;
 
Crystal* Crystal::clone() const
{
    return new Crystal(*m_basis, m_lattice, m_position_variance);
}
 
IFormFactor* Crystal::createTotalFormFactor(const IFormFactor& meso_crystal_form_factor,
                                            const IRotation* rot,
                                            const kvector_t& translation) const
{
    Lattice3D transformed_lattice = transformedLattice(rot);
    std::unique_ptr<IParticle> basis_clone{m_basis->clone()};
    if (rot)
        basis_clone->rotate(*rot);
    basis_clone->translate(translation);
    const std::unique_ptr<IFormFactor> basis_ff(basis_clone->createFormFactor());
    return new FormFactorCrystal(transformed_lattice, *basis_ff, meso_crystal_form_factor,
                                 m_position_variance);
}
 
std::vector<HomogeneousRegion> Crystal::homogeneousRegions() const
{
    std::vector<HomogeneousRegion> result;
    double unit_cell_volume = m_lattice.unitCellVolume();
    if (unit_cell_volume <= 0)
        return {};
    auto particles = m_basis->decompose();
    ZLimits limits;
    for (const auto* particle : particles) {
        auto sliced_particle = particle->createSlicedParticle(limits);
        result.insert(result.end(), sliced_particle.m_regions.begin(),
                      sliced_particle.m_regions.end());
    }
    for (auto& region : result)
        region.m_volume /= unit_cell_volume;
    return result;
}
 
Lattice3D Crystal::transformedLattice(const IRotation* rot) const
{
    if (!rot)
        return m_lattice;
    return m_lattice.transformed(rot->getTransform3D());
}
 
std::vector<const INode*> Crystal::getChildren() const
{
    return std::vector<const INode*>() << m_basis << &m_lattice;
}