Interference3DLattice Class Reference

Description

Interference function of a 3D lattice.

Definition at line 26 of file Interference3DLattice.h.

Inheritance diagram for Interference3DLattice:

Collaboration diagram for Interference3DLattice:

Public Member Functions
	Interference3DLattice (const Lattice3D &lattice)
	~Interference3DLattice () 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...
Interference3DLattice *	clone () const override
double	DWfactor (R3 q) const
	structureFactors the Debye-Waller factor for a given wavevector transfer More...
const Lattice3D &	lattice () const
std::vector< const INode * >	nodeChildren () const override
	Returns all children. More...
std::vector< const INode * >	nodeOffspring () const
	Returns all descendants. More...
virtual std::vector< ParaMeta >	parDefs () const
	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	setPeakShape (const IPeakShape &peak_shape)
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...
virtual double	structureFactor (R3 q, double outer_iff=1.0) const
	The interference function for a given wavevector transfer. More...
bool	supportsMultilayer () const override
	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...

Private Attributes
Lattice3D	m_lattice
std::unique_ptr< IPeakShape >	m_peak_shape
double	m_rec_radius
	radius in reciprocal space defining the nearest q vectors to use More...

Constructor & Destructor Documentation

Interference3DLattice()

Interference3DLattice::Interference3DLattice

(

const Lattice3D &

lattice

)

Definition at line 21 of file Interference3DLattice.cpp.

    : IInterference(0)
    , m_lattice(lattice)
    , m_peak_shape(nullptr)
    , m_rec_radius(0.0)
{
    R3 a1 = m_lattice.basisVectorA();
    R3 a2 = m_lattice.basisVectorB();
    R3 a3 = m_lattice.basisVectorC();
 
    m_rec_radius = std::max(M_PI / a1.mag(), M_PI / a2.mag());
    m_rec_radius = std::max(m_rec_radius, M_PI / a3.mag());
}

References Lattice3D::basisVectorA(), Lattice3D::basisVectorB(), Lattice3D::basisVectorC(), m_lattice, M_PI, and m_rec_radius.

Referenced by clone().

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~Interference3DLattice()

Interference3DLattice::~Interference3DLattice ( )

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 Interference3DLattice::className ( ) const

inlinefinalvirtual

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

Implements INode.

Definition at line 32 of file Interference3DLattice.h.

{ return "Interference3DLattice"; }

clone()

Interference3DLattice * Interference3DLattice::clone ( ) const

overridevirtual

Implements IInterference.

Definition at line 37 of file Interference3DLattice.cpp.

{
    auto* result = new Interference3DLattice(m_lattice);
    result->setPositionVariance(m_position_var);
    if (m_peak_shape)
        result->setPeakShape(*m_peak_shape);
    return result;
}

References Interference3DLattice(), m_lattice, m_peak_shape, and IInterference::m_position_var.

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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 Interference2DSuperLattice::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()

double Interference3DLattice::iff_without_dw ( R3  q ) const

overrideprivatevirtual

Calculates the structure factor without Debye-Waller factor.

Implements IInterference.

Definition at line 61 of file Interference3DLattice.cpp.

{
    ASSERT(m_peak_shape);
    R3 center = q;
    double radius = 2.1 * m_rec_radius;
    //    double inner_radius = 0.0;
    //    if (m_peak_shape->angularDisorder()) {
    //        center = R3(0.0, 0.0, 0.0);
    //        inner_radius = std::max(0.0, q.mag() - radius);
    //        radius += q.mag();
    //    }
    const auto rec_vectors = m_lattice.reciprocalLatticeVectorsWithinRadius(center, radius);
    // std::cout << "IWD: q=" << q << ", r=" << radius << ", ir=" << inner_radius <<
    //    ", disordered=" << m_peak_shape->angularDisorder() << " => nVec=" << rec_vectors.size()
    //          << std::endl;
 
    double result = 0.0;
    for (const auto& q_rec : rec_vectors)
        //        if (!(q_rec.mag() < inner_radius)) {
        // result += m_peak_shape->evaluate(q, q_rec);
        result += exp(-(q - q_rec).mag2() / 2 / pow(.06, 2));
    // std::cout << "  INCR: qr=" << q_rec << " => " << result << std::endl;
    //        }
    return result;
}

References ASSERT, m_lattice, m_peak_shape, m_rec_radius, and Lattice3D::reciprocalLatticeVectorsWithinRadius().

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lattice()

const Lattice3D & Interference3DLattice::lattice

(

)

const

Definition at line 51 of file Interference3DLattice.cpp.

{
    return m_lattice;
}

References m_lattice.

nodeChildren()

std::vector< const INode * > Interference3DLattice::nodeChildren ( ) const

overridevirtual

Returns all children.

Reimplemented from INode.

Definition at line 56 of file Interference3DLattice.cpp.

{
    return {};
}

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()

virtual std::vector<ParaMeta> INode::parDefs ( ) const

inlinevirtualinherited

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

Reimplemented in ConstantBackground, GaussSphere, FuzzySphere, RotationEuler, RotationZ, RotationY, RotationX, Crystal, Layer, HexagonalLattice2D, SquareLattice2D, BasicLattice2D, LayerRoughness, TruncatedSpheroid, TruncatedSphere, TruncatedCube, Spheroid, Sphere, SawtoothRippleLorentz, SawtoothRippleGauss, SawtoothRippleBox, Pyramid6, Pyramid4, Pyramid3, Pyramid2, Prism6, Prism3, PlatonicTetrahedron, PlatonicOctahedron, LongBoxLorentz, LongBoxGauss, Icosahedron, HorizontalCylinder, HollowSphere, HemiEllipsoid, EllipsoidalCylinder, Dodecahedron, Cylinder, CosineRippleLorentz, CosineRippleGauss, CosineRippleBox, Cone, CantellatedCube, Box, Bipyramid4, BarLorentz, BarGauss, Profile2DVoigt, Profile2DCone, Profile2DGate, Profile2DGauss, Profile2DCauchy, Profile1DVoigt, Profile1DCosine, Profile1DTriangle, Profile1DGate, Profile1DGauss, Profile1DCauchy, MisesGaussPeakShape, MisesFisherGaussPeakShape, LorentzFisherPeakShape, GaussFisherPeakShape, IsotropicLorentzPeakShape, IsotropicGaussPeakShape, ParticleLayout, InterferenceTwin, InterferenceRadialParaCrystal, InterferenceHardDisk, Interference2DSuperLattice, Interference2DParaCrystal, Interference1DLattice, DistributionTrapezoid, DistributionCosine, DistributionLogNormal, DistributionGaussian, DistributionLorentz, DistributionGate, ResolutionFunction2DGaussian, PolFilter, FootprintSquare, and FootprintGauss.

Definition at line 51 of file INode.h.

{ return {}; }

Referenced by INode::checkNodeArgs(), and IFormFactor::pythonConstructor().

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.

setPeakShape()

void Interference3DLattice::setPeakShape

(

const IPeakShape &

peak_shape

)

Definition at line 46 of file Interference3DLattice.cpp.

{
    m_peak_shape.reset(peak_shape.clone());
}

References IPeakShape::clone(), and m_peak_shape.

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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().

structureFactor()

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

virtualinherited

The interference function for a given wavevector transfer.

Reimplemented in Interference2DSuperLattice.

Definition at line 35 of file IInterference.cpp.

{
    return iff_no_inner(q, outer_iff);
}

References IInterference::iff_no_inner().

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supportsMultilayer()

bool Interference3DLattice::supportsMultilayer ( ) const

inlineoverridevirtual

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

Reimplemented from IInterference.

Definition at line 38 of file Interference3DLattice.h.

{ return false; }

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_lattice

Lattice3D Interference3DLattice::m_lattice

private

Definition at line 45 of file Interference3DLattice.h.

Referenced by Interference3DLattice(), clone(), iff_without_dw(), and lattice().

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_peak_shape

std::unique_ptr<IPeakShape> Interference3DLattice::m_peak_shape

private

Definition at line 46 of file Interference3DLattice.h.

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

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(), Interference2DSuperLattice::clone(), clone(), InterferenceFinite2DLattice::clone(), InterferenceFinite3DLattice::clone(), InterferenceHardDisk::clone(), InterferenceNone::clone(), InterferenceRadialParaCrystal::clone(), InterferenceTwin::clone(), IInterference::DWfactor(), IInterference::positionVariance(), and IInterference::setPositionVariance().

m_rec_radius

double Interference3DLattice::m_rec_radius

private

radius in reciprocal space defining the nearest q vectors to use

Definition at line 47 of file Interference3DLattice.h.

Referenced by Interference3DLattice(), and iff_without_dw().

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

• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Aggregate/Interference3DLattice.h
• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Aggregate/Interference3DLattice.cpp