Interference2DSuperLattice Class Reference

Description

Interference function of a 2D superlattice with a configurable interference function for each lattice site.

Definition at line 25 of file Interference2DSuperLattice.h.

Inheritance diagram for Interference2DSuperLattice:

Collaboration diagram for Interference2DSuperLattice:

Public Member Functions
	Interference2DSuperLattice (const Lattice2D &lattice, unsigned size_1, unsigned size_2)
	Interference2DSuperLattice (double length_1, double length_2, double alpha, double xi, unsigned size_1, unsigned size_2)
	Constructor of two-dimensional interference function. More...
	~Interference2DSuperLattice () override
void	checkNodeArgs () const
	Raises exception if a parameter value is invalid. More...
std::string	className () const final
	Returns the class name, to be hard-coded in each leaf class that inherits from INode. More...
Interference2DSuperLattice *	clone () const override
unsigned	domainSize1 () const
unsigned	domainSize2 () const
double	DWfactor (R3 q) const
	structureFactors the Debye-Waller factor for a given wavevector transfer More...
bool	integrationOverXi () const
const Lattice2D &	lattice () const
std::vector< const INode * >	nodeChildren () const override
	Returns all children. More...
std::vector< const INode * >	nodeOffspring () const
	Returns all descendants. More...
std::vector< ParaMeta >	parDefs () const final
	Returns the parameter definitions, to be hard-coded in each leaf class. More...
virtual double	particleDensity () const
	If defined by this interference function's parameters, returns the particle density (per area). Otherwise, returns zero or a user-defined value. More...
double	positionVariance () const
	Returns the position variance. More...
void	setIntegrationOverXi (bool integrate_xi)
void	setPositionVariance (double var)
	Sets the variance of the position for the calculation of the DW factor It is defined as the variance in each relevant dimension. More...
void	setSubstructureIFF (const IInterference &sub_iff)
double	structureFactor (R3 q, double outer_iff=1.0) const override
	The interference function for a given wavevector transfer. More...
const IInterference &	substructureIFF () const
virtual bool	supportsMultilayer () const
	Indicates if this interference function can be used with a sample (DWBA mode) More...
virtual void	transferToCPP ()
	Used for Python overriding of clone (see swig/tweaks.py) More...

Protected Member Functions
double	iff_no_inner (R3 q, double outer_iff) const
	Calculates the structure factor in the absence of extra inner structure. More...

Protected Attributes
std::vector< double >	m_P
double	m_position_var

Private Member Functions
double	iff_without_dw (R3 q) const override
	Calculates the structure factor without Debye-Waller factor. More...
double	iff_without_dw (R3 q, double xi) const
double	interferenceForXi (double xi, double qx, double qy, double outer_iff) const

Private Attributes
bool	m_integrate_xi
	Integrate over the orientation xi. More...
std::unique_ptr< Lattice2D >	m_lattice
unsigned	m_size_1
unsigned	m_size_2
	Size of the finite lattice in lattice units. More...
std::unique_ptr< IInterference >	m_substructure
	IFF of substructure. More...

Constructor & Destructor Documentation

Interference2DSuperLattice() [1/2]

Interference2DSuperLattice::Interference2DSuperLattice	(	const Lattice2D &	lattice,
		unsigned	size_1,
		unsigned	size_2
	)

Definition at line 24 of file Interference2DSuperLattice.cpp.

    : IInterference(0)
    , m_integrate_xi(false)
    , m_substructure(nullptr)
    , m_size_1(size_1)
    , m_size_2(size_2)
{
    m_lattice.reset(lattice.clone());
    setSubstructureIFF(InterferenceNone());
}

References Lattice2D::clone(), lattice(), m_lattice, and setSubstructureIFF().

Referenced by clone().

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Interference2DSuperLattice() [2/2]

Interference2DSuperLattice::Interference2DSuperLattice	(	double	length_1,
		double	length_2,
		double	alpha,
		double	xi,
		unsigned	size_1,
		unsigned	size_2
	)

Constructor of two-dimensional interference function.

Parameters

length_1	length of first lattice vector in nanometers
length_2	length of second lattice vector in nanometers
alpha	angle between lattice vectors in radians
xi	rotation of lattice with respect to x-axis (beam direction) in radians
size_1	correlation length in direction 1
size_2	correlation length in direction 2

Definition at line 43 of file Interference2DSuperLattice.cpp.

    : Interference2DSuperLattice(BasicLattice2D(length_1, length_2, alpha, xi), size_1, size_2)
{
}

~Interference2DSuperLattice()

Interference2DSuperLattice::~Interference2DSuperLattice ( )

overridedefault

Member Function Documentation

checkNodeArgs()

void INode::checkNodeArgs ( ) const

inherited

Raises exception if a parameter value is invalid.

Definition at line 27 of file INode.cpp.

{
    size_t nP = m_P.size();
    if (parDefs().size() != nP) {
        std::cerr << "BUG in class " << className() << std::endl;
        std::cerr << "#m_P = " << nP << std::endl;
        std::cerr << "#PDf = " << parDefs().size() << std::endl;
        for (const ParaMeta& pm : parDefs())
            std::cerr << "  PDf: " << pm.name << std::endl;
        ASSERT(0);
    }
    ASSERT(parDefs().size() == nP);
    for (size_t i = 0; i < nP; ++i) {
        const ParaMeta pm = parDefs()[i];
 
        RealLimits limits = RealLimits::limitless();
        if (pm.vMin == -INF) {
            ASSERT(pm.vMax == +INF);
            // nothing to do
        } else if (pm.vMax == +INF) {
            ASSERT(pm.vMin == 0);
            limits = RealLimits::nonnegative();
        } else {
            limits = RealLimits::limited(pm.vMin, pm.vMax);
        }
        limits.check(pm.name, m_P[i]);
    }
}

References ASSERT, RealLimits::check(), INode::className(), INF, RealLimits::limited(), RealLimits::limitless(), INode::m_P, ParaMeta::name, RealLimits::nonnegative(), INode::parDefs(), ParaMeta::vMax, and ParaMeta::vMin.

Referenced by BarGauss::BarGauss(), BarLorentz::BarLorentz(), Bipyramid4::Bipyramid4(), Box::Box(), CantellatedCube::CantellatedCube(), Cone::Cone(), ConstantBackground::ConstantBackground(), CosineRippleBox::CosineRippleBox(), CosineRippleGauss::CosineRippleGauss(), CosineRippleLorentz::CosineRippleLorentz(), Cylinder::Cylinder(), DistributionCosine::DistributionCosine(), DistributionGate::DistributionGate(), DistributionGaussian::DistributionGaussian(), DistributionLogNormal::DistributionLogNormal(), DistributionLorentz::DistributionLorentz(), DistributionTrapezoid::DistributionTrapezoid(), Dodecahedron::Dodecahedron(), EllipsoidalCylinder::EllipsoidalCylinder(), FootprintGauss::FootprintGauss(), FootprintSquare::FootprintSquare(), FuzzySphere::FuzzySphere(), GaussSphere::GaussSphere(), HemiEllipsoid::HemiEllipsoid(), HollowSphere::HollowSphere(), HorizontalCylinder::HorizontalCylinder(), Icosahedron::Icosahedron(), LongBoxGauss::LongBoxGauss(), LongBoxLorentz::LongBoxLorentz(), PlatonicOctahedron::PlatonicOctahedron(), PlatonicTetrahedron::PlatonicTetrahedron(), Prism3::Prism3(), Prism6::Prism6(), Profile1DCauchy::Profile1DCauchy(), Profile1DCosine::Profile1DCosine(), Profile1DGate::Profile1DGate(), Profile1DGauss::Profile1DGauss(), Profile1DTriangle::Profile1DTriangle(), Profile1DVoigt::Profile1DVoigt(), Profile2DCauchy::Profile2DCauchy(), Profile2DCone::Profile2DCone(), Profile2DGate::Profile2DGate(), Profile2DGauss::Profile2DGauss(), Profile2DVoigt::Profile2DVoigt(), Pyramid2::Pyramid2(), Pyramid3::Pyramid3(), Pyramid4::Pyramid4(), Pyramid6::Pyramid6(), RotationEuler::RotationEuler(), RotationX::RotationX(), RotationY::RotationY(), RotationZ::RotationZ(), SawtoothRippleBox::SawtoothRippleBox(), SawtoothRippleGauss::SawtoothRippleGauss(), SawtoothRippleLorentz::SawtoothRippleLorentz(), Sphere::Sphere(), Spheroid::Spheroid(), TruncatedCube::TruncatedCube(), TruncatedSphere::TruncatedSphere(), and TruncatedSpheroid::TruncatedSpheroid().

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className()

std::string Interference2DSuperLattice::className ( ) const

inlinefinalvirtual

Returns the class name, to be hard-coded in each leaf class that inherits from INode.

Implements INode.

Definition at line 33 of file Interference2DSuperLattice.h.

{ return "Interference2DSuperLattice"; }

clone()

Interference2DSuperLattice * Interference2DSuperLattice::clone ( ) const

overridevirtual

Implements IInterference.

Definition at line 52 of file Interference2DSuperLattice.cpp.

{
    auto* result = new Interference2DSuperLattice(*m_lattice, m_size_1, m_size_2);
    result->setPositionVariance(m_position_var);
    result->setSubstructureIFF(*m_substructure);
    result->setIntegrationOverXi(integrationOverXi());
    return result;
}

References Interference2DSuperLattice(), integrationOverXi(), m_lattice, IInterference::m_position_var, m_size_1, m_size_2, and m_substructure.

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domainSize1()

unsigned Interference2DSuperLattice::domainSize1 ( ) const

inline

Definition at line 46 of file Interference2DSuperLattice.h.

{ return m_size_1; }

References m_size_1.

domainSize2()

unsigned Interference2DSuperLattice::domainSize2 ( ) const

inline

Definition at line 47 of file Interference2DSuperLattice.h.

{ return m_size_2; }

References m_size_2.

DWfactor()

double IInterference::DWfactor ( R3  q ) const

inherited

structureFactors the Debye-Waller factor for a given wavevector transfer

Definition at line 48 of file IInterference.cpp.

{
    // remove z component for two-dimensional interference functions:
    if (supportsMultilayer())
        q.setZ(0.0);
    return std::exp(-q.mag2() * m_position_var);
}

References IInterference::m_position_var, and IInterference::supportsMultilayer().

Referenced by IInterference::iff_no_inner(), and interferenceForXi().

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iff_no_inner()

double IInterference::iff_no_inner ( R3  q, double  outer_iff  ) const

protectedinherited

Calculates the structure factor in the absence of extra inner structure.

Definition at line 56 of file IInterference.cpp.

{
    return DWfactor(q) * (iff_without_dw(q) * outer_iff - 1.0) + 1.0;
}

References IInterference::DWfactor(), and IInterference::iff_without_dw().

Referenced by IInterference::structureFactor().

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iff_without_dw() [1/2]

double Interference2DSuperLattice::iff_without_dw ( R3  q ) const

overrideprivatevirtual

Calculates the structure factor without Debye-Waller factor.

Implements IInterference.

Definition at line 100 of file Interference2DSuperLattice.cpp.

{
    ASSERT(0);
}

References ASSERT.

Referenced by interferenceForXi().

iff_without_dw() [2/2]

double Interference2DSuperLattice::iff_without_dw ( R3  q, double  xi  ) const

private

Definition at line 105 of file Interference2DSuperLattice.cpp.

{
    using Math::Laue;
 
    const double a = m_lattice->length1();
    const double b = m_lattice->length2();
    const double xialpha = xi + m_lattice->latticeAngle();
 
    const double qadiv2 = (q.x() * a * std::cos(xi) + q.y() * a * std::sin(xi)) / 2.0;
    const double qbdiv2 = (q.x() * b * std::cos(xialpha) + q.y() * b * std::sin(xialpha)) / 2.0;
    const double ampl = Laue(qadiv2, m_size_1) * Laue(qbdiv2, m_size_2);
    return ampl * ampl / (m_size_1 * m_size_2);
}

References Math::Laue(), m_lattice, m_size_1, and m_size_2.

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integrationOverXi()

bool Interference2DSuperLattice::integrationOverXi ( ) const

inline

Definition at line 50 of file Interference2DSuperLattice.h.

{ return m_integrate_xi; }

References m_integrate_xi.

Referenced by clone().

interferenceForXi()

double Interference2DSuperLattice::interferenceForXi ( double  xi, double  qx, double  qy, double  outer_iff  ) const

private

Definition at line 119 of file Interference2DSuperLattice.cpp.

{
    const R3 q = R3(qx, qy, 0.0);
    const double sub_iff = DWfactor(q) * (iff_without_dw(q, xi) * outer_iff - 1.0) + 1.0;
    const double delta_xi = xi - m_lattice->rotationAngle();
    return m_substructure->structureFactor(q.rotatedZ(-delta_xi), sub_iff);
}

References IInterference::DWfactor(), iff_without_dw(), m_lattice, and m_substructure.

Referenced by structureFactor().

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lattice()

const Lattice2D & Interference2DSuperLattice::lattice

(

)

const

Definition at line 87 of file Interference2DSuperLattice.cpp.

{
    if (!m_lattice)
        throw std::runtime_error("InterferenceFinite2DLattice::lattice() -> Error. "
                                 "No lattice defined.");
    return *m_lattice;
}

References m_lattice.

Referenced by Interference2DSuperLattice().

nodeChildren()

std::vector< const INode * > Interference2DSuperLattice::nodeChildren ( ) const

overridevirtual

Returns all children.

Reimplemented from INode.

Definition at line 95 of file Interference2DSuperLattice.cpp.

{
    return std::vector<const INode*>() << m_lattice << m_substructure;
}

References m_lattice, and m_substructure.

nodeOffspring()

std::vector< const INode * > INode::nodeOffspring ( ) const

inherited

Returns all descendants.

Definition at line 61 of file INode.cpp.

{
    std::vector<const INode*> result;
    result.push_back(this);
    for (const auto* child : nodeChildren()) {
        for (const auto* p : child->nodeOffspring())
            result.push_back(p);
    }
    return result;
}

References INode::nodeChildren().

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parDefs()

std::vector<ParaMeta> Interference2DSuperLattice::parDefs ( ) const

inlinefinalvirtual

Returns the parameter definitions, to be hard-coded in each leaf class.

Reimplemented from INode.

Definition at line 34 of file Interference2DSuperLattice.h.

    {
        return {{"Length1", "nm", "lattice constant 1", 0, +INF, 0},
                {"Length2", "nm", "lattice constant 2", 0, +INF, 0},
                {"Alpha", "rad", "angle between lattice vectors 1 and 2", -INF, +INF, 0},
                {"Xi", "rad", "angle between x axis and lattice vector 1", -INF, +INF, 0}};
    }

References INF.

particleDensity()

virtual double IInterference::particleDensity ( ) const

inlinevirtualinherited

If defined by this interference function's parameters, returns the particle density (per area). Otherwise, returns zero or a user-defined value.

Reimplemented in InterferenceHardDisk, InterferenceFinite2DLattice, Interference2DParaCrystal, and Interference2DLattice.

Definition at line 44 of file IInterference.h.

{ return 0.0; }

positionVariance()

double IInterference::positionVariance ( ) const

inlineinherited

Returns the position variance.

Definition at line 40 of file IInterference.h.

{ return m_position_var; }

References IInterference::m_position_var.

setIntegrationOverXi()

void Interference2DSuperLattice::setIntegrationOverXi

(

bool

integrate_xi

)

Definition at line 81 of file Interference2DSuperLattice.cpp.

{
    m_integrate_xi = integrate_xi;
    m_lattice->setRotationEnabled(!m_integrate_xi); // deregister Xi in the case of integration
}

References m_integrate_xi, and m_lattice.

setPositionVariance()

void IInterference::setPositionVariance ( double  var )

inherited

Sets the variance of the position for the calculation of the DW factor It is defined as the variance in each relevant dimension.

Definition at line 40 of file IInterference.cpp.

{
    if (var < 0.0)
        throw std::runtime_error("IInterference::setPositionVariance: "
                                 "variance should be positive.");
    m_position_var = var;
}

References IInterference::m_position_var.

Referenced by ExemplarySamples::createFiniteSquareLattice2D(), and ExemplarySamples::createSuperLattice().

setSubstructureIFF()

void Interference2DSuperLattice::setSubstructureIFF

(

const IInterference &

sub_iff

)

Definition at line 61 of file Interference2DSuperLattice.cpp.

{
    m_substructure.reset(sub_iff.clone());
}

References IInterference::clone(), and m_substructure.

Referenced by Interference2DSuperLattice(), and ExemplarySamples::createSuperLattice().

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structureFactor()

double Interference2DSuperLattice::structureFactor ( R3  q, double  outer_iff = 1.0  ) const

overridevirtual

The interference function for a given wavevector transfer.

Reimplemented from IInterference.

Definition at line 71 of file Interference2DSuperLattice.cpp.

{
    if (!m_integrate_xi)
        return interferenceForXi(m_lattice->rotationAngle(), q.x(), q.y(), outer_iff);
    return RealIntegrator().integrate(
               [&](double xi) -> double { return interferenceForXi(xi, q.x(), q.y(), outer_iff); },
               0.0, M_TWOPI)
           / M_TWOPI;
}

References RealIntegrator::integrate(), interferenceForXi(), m_integrate_xi, m_lattice, and M_TWOPI.

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substructureIFF()

const IInterference & Interference2DSuperLattice::substructureIFF

(

)

const

Definition at line 66 of file Interference2DSuperLattice.cpp.

{
    return *m_substructure;
}

References m_substructure.

supportsMultilayer()

virtual bool IInterference::supportsMultilayer ( ) const

inlinevirtualinherited

Indicates if this interference function can be used with a sample (DWBA mode)

Reimplemented in InterferenceFinite3DLattice, and Interference3DLattice.

Definition at line 47 of file IInterference.h.

{ return true; }

Referenced by IInterference::DWfactor().

transferToCPP()

virtual void ICloneable::transferToCPP ( )

inlinevirtualinherited

Used for Python overriding of clone (see swig/tweaks.py)

Definition at line 32 of file ICloneable.h.

Member Data Documentation

m_integrate_xi

bool Interference2DSuperLattice::m_integrate_xi

private

Integrate over the orientation xi.

Definition at line 62 of file Interference2DSuperLattice.h.

Referenced by integrationOverXi(), setIntegrationOverXi(), and structureFactor().

m_lattice

std::unique_ptr<Lattice2D> Interference2DSuperLattice::m_lattice

private

Definition at line 63 of file Interference2DSuperLattice.h.

Referenced by Interference2DSuperLattice(), clone(), iff_without_dw(), interferenceForXi(), lattice(), nodeChildren(), setIntegrationOverXi(), and structureFactor().

m_P

std::vector<double> INode::m_P

protectedinherited

Definition at line 63 of file INode.h.

Referenced by IFootprintFactor::IFootprintFactor(), INode::checkNodeArgs(), IProfile1D::pythonConstructor(), IProfile2D::pythonConstructor(), IFormFactor::pythonConstructor(), Profile1DVoigt::pythonConstructor(), and Profile2DVoigt::pythonConstructor().

m_position_var

double IInterference::m_position_var

protectedinherited

Definition at line 53 of file IInterference.h.

Referenced by IInterference::IInterference(), Interference1DLattice::clone(), Interference2DLattice::clone(), Interference2DParaCrystal::clone(), clone(), Interference3DLattice::clone(), InterferenceFinite2DLattice::clone(), InterferenceFinite3DLattice::clone(), InterferenceHardDisk::clone(), InterferenceNone::clone(), InterferenceRadialParaCrystal::clone(), InterferenceTwin::clone(), IInterference::DWfactor(), IInterference::positionVariance(), and IInterference::setPositionVariance().

m_size_1

unsigned Interference2DSuperLattice::m_size_1

private

Definition at line 65 of file Interference2DSuperLattice.h.

Referenced by clone(), domainSize1(), and iff_without_dw().

m_size_2

unsigned Interference2DSuperLattice::m_size_2

private

Size of the finite lattice in lattice units.

Definition at line 65 of file Interference2DSuperLattice.h.

Referenced by clone(), domainSize2(), and iff_without_dw().

m_substructure

std::unique_ptr<IInterference> Interference2DSuperLattice::m_substructure

private

IFF of substructure.

Definition at line 64 of file Interference2DSuperLattice.h.

Referenced by clone(), interferenceForXi(), nodeChildren(), setSubstructureIFF(), and substructureIFF().

---

The documentation for this class was generated from the following files:

• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Aggregate/Interference2DSuperLattice.h
• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Aggregate/Interference2DSuperLattice.cpp