InterferenceHardDisk Class Reference

Description

Percus-Yevick hard disk interference function.

M.S. Ripoll & C.F. Tejero (1995) Approximate analytical expression for the direct correlation function of hard discs within the Percus-Yevick equation, Molecular Physics, 85:2, 423-428, DOI: 10.1080/00268979500101211

Definition at line 27 of file InterferenceHardDisk.h.

Inheritance diagram for InterferenceHardDisk:

Collaboration diagram for InterferenceHardDisk:

Public Member Functions
	InterferenceHardDisk (double radius, double density, double position_var=0)
	~InterferenceHardDisk () override=default
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...
InterferenceHardDisk *	clone () const override
double	density () const
double	DWfactor (R3 q) const
	structureFactors the Debye-Waller factor for a given wavevector transfer More...
virtual std::vector< const INode * >	nodeChildren () const
	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...
double	particleDensity () const override
	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...
double	radius () const
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...
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	packingRatio () const

Private Attributes
double	m_density
double	m_radius

Constructor & Destructor Documentation

InterferenceHardDisk()

InterferenceHardDisk::InterferenceHardDisk	(	double	radius,
		double	density,
		double	position_var = 0
	)

Definition at line 49 of file InterferenceHardDisk.cpp.

    : IInterference(position_var)
    , m_radius(radius)
    , m_density(density)
{
    if (m_radius < 0.0 || m_density < 0.0 || packingRatio() > 0.65)
        throw std::runtime_error("InterferenceHardDisk::validateParameters: "
                                 "radius and density must be positive and packing ratio between "
                                 "0 and 0.65");
    RealLimits::nonnegative().check("Radius", m_radius);
    RealLimits::nonnegative().check("TotalParticleDensity", m_density);
}

References RealLimits::check(), m_density, m_radius, RealLimits::nonnegative(), and packingRatio().

Referenced by clone().

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~InterferenceHardDisk()

InterferenceHardDisk::~InterferenceHardDisk ( )

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 InterferenceHardDisk::className ( ) const

inlinefinalvirtual

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

Implements INode.

Definition at line 39 of file InterferenceHardDisk.h.

{ return "InterferenceHardDisk"; }

clone()

InterferenceHardDisk * InterferenceHardDisk::clone ( ) const

overridevirtual

Implements IInterference.

Definition at line 62 of file InterferenceHardDisk.cpp.

{
    auto* result = new InterferenceHardDisk(m_radius, m_density, m_position_var);
    return result;
}

References InterferenceHardDisk(), m_density, IInterference::m_position_var, and m_radius.

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density()

double InterferenceHardDisk::density

(

)

const

Definition at line 78 of file InterferenceHardDisk.cpp.

{
    return m_density;
}

References m_density.

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 InterferenceHardDisk::iff_without_dw ( R3  q ) const

overrideprivatevirtual

Calculates the structure factor without Debye-Waller factor.

Implements IInterference.

Definition at line 83 of file InterferenceHardDisk.cpp.

{
    const double qx = q.x();
    const double qy = q.y();
    const double q2r = 2.0 * std::sqrt(qx * qx + qy * qy) * m_radius;
    const double packing = packingRatio();
    const double c_zero = Czero(packing);
    const double s2 = S2(packing);
    const double c_q = 2.0 * M_PI
                       * RealIntegrator().integrate(
                           [=](double x) -> double {
                               double cx =
                                   c_zero * (1.0 + 4.0 * packing * (W2(x / 2.0) - 1.0) + s2 * x);
                               return x * cx * Math::Bessel::J0(q2r * x);
                           },
                           0.0, 1.0);
    const double rho = 4.0 * packing / M_PI;
    return 1.0 / (1.0 - rho * c_q);
}

References RealIntegrator::integrate(), Math::Bessel::J0(), M_PI, m_radius, and packingRatio().

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nodeChildren()

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

virtualinherited

Returns all children.

Reimplemented in ISimulation2D, ISimulation, ParticleCoreShell, ParticleComposition, Particle, MesoCrystal, IParticle, Crystal, MultiLayer, Layer, LayerInterface, ParticleLayout, InterferenceRadialParaCrystal, InterferenceFinite3DLattice, InterferenceFinite2DLattice, Interference3DLattice, Interference2DSuperLattice, Interference2DParaCrystal, Interference2DLattice, Interference1DLattice, ConvolutionDetectorResolution, IDetector, and Beam.

Definition at line 56 of file INode.cpp.

{
    return {};
}

Referenced by NodeUtils::AllDescendantsOfType(), NodeUtils::ChildNodesOfType(), ISampleNode::containedMaterials(), and INode::nodeOffspring().

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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packingRatio()

double InterferenceHardDisk::packingRatio ( ) const

private

Definition at line 103 of file InterferenceHardDisk.cpp.

{
    return M_PI * m_radius * m_radius * m_density;
}

References m_density, M_PI, and m_radius.

Referenced by InterferenceHardDisk(), and iff_without_dw().

parDefs()

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

inlinefinalvirtual

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

Reimplemented from INode.

Definition at line 31 of file InterferenceHardDisk.h.

    {
        return {{"Radius", "nm", "particle radius", 0, +INF, 0},
                {"Density", "nm^-2", "particle density", 0, +INF, 0},
                {"Variance", "nm?", "position variance", 0, +INF, 0}};
    }

References INF.

particleDensity()

double InterferenceHardDisk::particleDensity ( ) const

overridevirtual

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

Reimplemented from IInterference.

Definition at line 68 of file InterferenceHardDisk.cpp.

{
    return m_density;
}

References m_density.

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.

radius()

double InterferenceHardDisk::radius

(

)

const

Definition at line 73 of file InterferenceHardDisk.cpp.

{
    return m_radius;
}

References m_radius.

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()

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_density

double InterferenceHardDisk::m_density

private

Definition at line 51 of file InterferenceHardDisk.h.

Referenced by InterferenceHardDisk(), clone(), density(), packingRatio(), and particleDensity().

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(), Interference2DSuperLattice::clone(), Interference3DLattice::clone(), InterferenceFinite2DLattice::clone(), InterferenceFinite3DLattice::clone(), clone(), InterferenceNone::clone(), InterferenceRadialParaCrystal::clone(), InterferenceTwin::clone(), IInterference::DWfactor(), IInterference::positionVariance(), and IInterference::setPositionVariance().

m_radius

double InterferenceHardDisk::m_radius

private

Definition at line 50 of file InterferenceHardDisk.h.

Referenced by InterferenceHardDisk(), clone(), iff_without_dw(), packingRatio(), and radius().

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

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