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// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file GUI/Model/Sample/MesocrystalItem.cpp
//! @brief Implements class MesocrystalItem.
//!
//! @homepage http://www.bornagainproject.org
//! @license GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2021
//! @authors Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************************************
#include "GUI/Model/Sample/MesocrystalItem.h"
#include "Base/Util/Vec.h"
#include "GUI/Model/Sample/CompoundItem.h"
#include "GUI/Model/Sample/CoreAndShellItem.h"
#include "GUI/Model/Sample/ParticleItem.h"
#include "Sample/Particle/Compound.h"
#include "Sample/Particle/CoreAndShell.h"
#include "Sample/Particle/Crystal.h"
#include "Sample/Particle/IFormfactor.h"
#include "Sample/Particle/Mesocrystal.h"
#include "Sample/Particle/Particle.h"
#include "Sample/Scattering/Rotations.h"
namespace {
namespace Tag {
const QString VectorA("VectorA");
const QString VectorB("VectorB");
const QString VectorC("VectorC");
const QString OuterShape("OuterShape");
const QString BasisParticle("BasisParticle");
const QString BaseData("BaseData");
const QString ExpandMesocrystalGroupbox("ExpandMesocrystalGroupbox");
} // namespace Tag
const QString abundance_tooltip = "Proportion of this type of mesocrystal normalized to the \n"
"total number of particles in the layout";
const QString position_tooltip = "Relative position of the mesocrystal's reference point \n"
"in the coordinate system of the parent (nm)";
} // namespace
MesocrystalItem::MesocrystalItem(const MaterialsSet* materials)
: ItemWithParticles(abundance_tooltip, position_tooltip)
, m_basis_particle(materials)
, m_materials(materials)
{
m_vectorA.init("First lattice vector", "nm", "Coordinates of the first lattice vector",
R3(5, 0, 0), 3, true, 0.01, RealLimits::limitless(), "vectorA");
m_vectorB.init("Second lattice vector", "nm", "Coordinates of the second lattice vector",
R3(0, 5, 0), 3, true, 0.01, RealLimits::limitless(), "vectorB");
m_vectorC.init("Third lattice vector", "nm", "Coordinates of the third lattice vector",
R3(0, 0, 5), 3, true, 0.01, RealLimits::limitless(), "vectorC");
m_outer_shape.simpleInit("Outer Shape", "", FormfactorCatalog::Type::Box);
m_basis_particle.simpleInit("Basis", "", ParticleCatalog::Type::Particle);
}
void MesocrystalItem::writeTo(QXmlStreamWriter* w) const
{
XML::writeBaseElement<ItemWithParticles>(w, XML::Tag::BaseData, this);
XML::writeTaggedElement(w, Tag::VectorA, m_vectorA);
XML::writeTaggedElement(w, Tag::VectorB, m_vectorB);
XML::writeTaggedElement(w, Tag::VectorC, m_vectorC);
XML::writeTaggedElement(w, Tag::OuterShape, m_outer_shape);
XML::writeTaggedElement(w, Tag::BasisParticle, m_basis_particle);
XML::writeTaggedValue(w, Tag::ExpandMesocrystalGroupbox, expandMesocrystal);
}
void MesocrystalItem::readFrom(QXmlStreamReader* r)
{
while (r->readNextStartElement()) {
QString tag = r->name().toString();
if (tag == Tag::BaseData)
XML::readBaseElement<ItemWithParticles>(r, tag, this);
else if (tag == Tag::VectorA)
XML::readTaggedElement(r, tag, m_vectorA);
else if (tag == Tag::VectorB)
XML::readTaggedElement(r, tag, m_vectorB);
else if (tag == Tag::VectorC)
XML::readTaggedElement(r, tag, m_vectorC);
else if (tag == Tag::OuterShape)
XML::readTaggedElement(r, tag, m_outer_shape);
else if (tag == Tag::BasisParticle) {
m_basis_particle.readFrom(r, m_materials);
XML::gotoEndElementOfTag(r, tag);
} else if (tag == Tag::ExpandMesocrystalGroupbox)
expandMesocrystal = XML::readTaggedBool(r, tag);
else
r->skipCurrentElement();
}
}
std::unique_ptr<Mesocrystal> MesocrystalItem::createMesocrystal() const
{
const Lattice3D& lattice = getLattice();
if (!(lattice.unitCellVolume() > 0.0))
throw std::runtime_error("MesocrystalItem::createMesocrystal(): "
"Lattice volume not strictly positive");
std::unique_ptr<IParticle> basis = getBasis();
if (!basis)
throw std::runtime_error("MesocrystalItem::createMesocrystal(): "
"No basis particle defined");
Crystal crystal(*basis, lattice);
std::unique_ptr<IFormfactor> ff = getOuterShape();
if (!ff)
throw std::runtime_error("MesocrystalItem::createMesocrystal(): "
"No outer shape defined");
auto result = std::make_unique<Mesocrystal>(crystal, *ff);
if (auto r = createRotation(); r && !r->isIdentity())
result->rotate(*r);
result->translate(position());
return result;
}
Lattice3D MesocrystalItem::getLattice() const
{
return Lattice3D(m_vectorA, m_vectorB, m_vectorC);
}
std::unique_ptr<IParticle> MesocrystalItem::getBasis() const
{
if (auto* p = dynamic_cast<ParticleItem*>(m_basis_particle.certainItem()))
return p->createParticle();
if (auto* p = dynamic_cast<CoreAndShellItem*>(m_basis_particle.certainItem()))
return p->createCoreAndShell();
if (auto* p = dynamic_cast<CompoundItem*>(m_basis_particle.certainItem()))
return p->createCompound();
if (auto* p = dynamic_cast<MesocrystalItem*>(m_basis_particle.certainItem()))
return p->createMesocrystal();
return {};
}
std::unique_ptr<IFormfactor> MesocrystalItem::getOuterShape() const
{
return m_outer_shape.certainItem()->createFormfactor();
}
std::vector<ItemWithParticles*> MesocrystalItem::containedItemsWithParticles() const
{
std::vector<ItemWithParticles*> result;
if (basisItem()) {
result.push_back(basisItem());
Vec::concat(result, basisItem()->containedItemsWithParticles());
}
return result;
}
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