Collaboration diagram for RealSpaceMesoCrystal:

[legend]

Public Member Functions
	RealSpaceMesoCrystal (const MesoCrystalItem *mesoCrystalItem, double total_abundance, const QVector3D &origin)

	~RealSpaceMesoCrystal ()

Particle3DContainer	populateMesoCrystal ()

Private Attributes
const MesoCrystalItem *	m_mesoCrystalItem

QVector3D	m_origin

double	m_total_abundance

Detailed Description

Definition at line 26 of file RealSpaceMesoCrystalUtils.h.

Constructor & Destructor Documentation

◆ ~RealSpaceMesoCrystal()

RealSpaceMesoCrystal::~RealSpaceMesoCrystal ( )

default

◆ RealSpaceMesoCrystal()

RealSpaceMesoCrystal::RealSpaceMesoCrystal	(	const MesoCrystalItem *	mesoCrystalItem,
		double	total_abundance,
		const QVector3D &	origin
	)

Definition at line 347 of file RealSpaceMesoCrystalUtils.cpp.

 {
     m_mesoCrystalItem = mesoCrystalItem;
     m_total_abundance = total_abundance;
     m_origin = origin;
 }

References m_mesoCrystalItem, m_origin, and m_total_abundance.

Member Function Documentation

◆ populateMesoCrystal()

Particle3DContainer RealSpaceMesoCrystal::populateMesoCrystal ( )

Definition at line 355 of file RealSpaceMesoCrystalUtils.cpp.

 {
     auto mesoCrystal = m_mesoCrystalItem->createMesoCrystal();
  
     std::unique_ptr<MesoCrystal> M_clone(mesoCrystal->clone()); // clone of the mesoCrystal
  
     // These methods DO NOT add rotation/translation of the mesoCrystal to its children
     // and hence they need to be added manually
     auto lattice = m_mesoCrystalItem->getLattice();
     auto particleBasis = m_mesoCrystalItem->getBasis();
     auto outerShapeff = m_mesoCrystalItem->getOuterShape();
  
     auto mesoCrystal_rotation = M_clone->rotation();
     auto mesoCrystal_translation = M_clone->position();
  
     Particle3DContainer mesoCrystalBasis3DContainer;
  
     if (dynamic_cast<const ParticleComposition*>(particleBasis.get())) {
         auto particleComposition = dynamic_cast<const ParticleComposition*>(particleBasis.get());
         mesoCrystalBasis3DContainer = RealSpaceBuilderUtils::particleComposition3DContainer(
             *particleComposition, 1.0, m_origin);
     } else if (dynamic_cast<const ParticleCoreShell*>(particleBasis.get())) {
         auto particleCoreShell = dynamic_cast<const ParticleCoreShell*>(particleBasis.get());
         mesoCrystalBasis3DContainer =
             RealSpaceBuilderUtils::particleCoreShell3DContainer(*particleCoreShell, 1.0, m_origin);
     } else if (dynamic_cast<const MesoCrystal*>(particleBasis.get())) {
         // TODO: Implement method to populate MesoCrystal from CORE and NOT from MesoCrystalItem
         // as it is done currently in RealSpaceBuilderUtils::mesoCrystal3DContainer
         std::ostringstream ostr;
         ostr << "Sorry, MesoCrystal inside MesoCrystal not yet implemented";
         ostr << "\n\nStay tuned!";
         throw std::runtime_error(ostr.str());
     } else {
         auto particle = dynamic_cast<const Particle*>(particleBasis.get());
         mesoCrystalBasis3DContainer =
             RealSpaceBuilderUtils::singleParticle3DContainer(*particle, 1.0, m_origin);
     }
  
     Particle3DContainer mesoCrystal3DContainer;
  
     for (int k = -n; k <= n; k++) {
         for (int j = -n; j <= n; j++) {
             for (int i = -n; i <= n; i++) {
                 auto positionInside = i * lattice.getBasisVectorA() + j * lattice.getBasisVectorB()
                                       + k * lattice.getBasisVectorC();
  
                 if (isPositionInsideMesoCrystal(outerShapeff.get(), positionInside)) {
                     for (size_t it = 0; it < mesoCrystalBasis3DContainer.containerSize(); ++it) {
                         auto particle3D = mesoCrystalBasis3DContainer.createParticle(it);
                         particle3D->addTranslation(
                             QVector3D(static_cast<float>(positionInside.x()),
                                       static_cast<float>(positionInside.y()),
                                       static_cast<float>(positionInside.z())));
  
                         particle3D->addExtrinsicRotation(
                             RealSpaceBuilderUtils::implementParticleRotationfromIRotation(
                                 mesoCrystal_rotation));
  
                         particle3D->addTranslation(
                             QVector3D(static_cast<float>(mesoCrystal_translation.x()),
                                       static_cast<float>(mesoCrystal_translation.y()),
                                       static_cast<float>(mesoCrystal_translation.z())));
  
                         mesoCrystal3DContainer.addParticle(
                             particle3D.release(), mesoCrystalBasis3DContainer.particle3DBlend(it));
                     }
                 }
             }
         }
     }
  
     // Add outer shape for visualisation
     auto outerShape3D = TransformTo3D::createParticlefromIFormFactor(outerShapeff.get());
     outerShape3D->addTransform(
         RealSpaceBuilderUtils::implementParticleRotationfromIRotation(mesoCrystal_rotation),
         QVector3D(static_cast<float>(mesoCrystal_translation.x()),
                   static_cast<float>(mesoCrystal_translation.y()),
                   static_cast<float>(mesoCrystal_translation.z())));
  
     // assign grey (default) color to the outer shape
     QColor color = {};
     color.setAlphaF(0.3);
     outerShape3D->color = color;
     mesoCrystal3DContainer.addParticle(outerShape3D.release(), true);
  
     // set the correct abundance for the MesoCrystal
     mesoCrystal3DContainer.setCumulativeAbundance(M_clone->abundance() / m_total_abundance);
     mesoCrystal3DContainer.setParticleType("MesoCrystal");
  
     return mesoCrystal3DContainer;
 }