Description

Interference function of radial paracrystal.

Definition at line 26 of file InterferenceRadialParaCrystal.h.

Inheritance diagram for InterferenceRadialParaCrystal:

Collaboration diagram for InterferenceRadialParaCrystal:

Public Member Functions
	InterferenceRadialParaCrystal (double peak_distance, double damping_length)
	Constructor of interference function of radial paracrystal. More...

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...

InterferenceRadialParaCrystal *	clone () const override

double	dampingLength () const

double	domainSize () const

double	DWfactor (R3 q) const
	structureFactors the Debye-Waller factor for a given wavevector transfer More...

complex_t	FTPDF (double qpar) const

double	kappa () 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	peakDistance () const

double	positionVariance () const
	Returns the position variance. More...

double	randomSample () const

void	setDomainSize (double size)
	Sets domain size (finite size corrections). More...

void	setKappa (double kappa)
	Sets size spacing coupling parameter of the Size Spacing Correlation Approximation. More...

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	setProbabilityDistribution (const IProfile1D &pdf)
	Sets one-dimensional probability distribution. 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...

void	init_parameters ()

Private Attributes
double	m_damping_length
	damping length of paracrystal Fourier transformed probability distribution of the nearest particle More...

double	m_domain_size
	Size of coherence domain. More...

double	m_kappa
	Size-spacing coupling parameter. More...

std::unique_ptr< IProfile1D >	m_pdf

double	m_peak_distance
	the distance to the first neighbor peak More...

bool	m_use_damping_length

Constructor & Destructor Documentation

◆ InterferenceRadialParaCrystal()

InterferenceRadialParaCrystal::InterferenceRadialParaCrystal	(	double	peak_distance,
		double	damping_length
	)

Constructor of interference function of radial paracrystal.

Parameters

peak_distance	average distance to the next neighbor in nanometers
damping_length	the damping (coherence) length of the paracrystal in nanometers

Definition at line 22 of file InterferenceRadialParaCrystal.cpp.

     : IInterference(0)
     , m_peak_distance(peak_distance)
     , m_damping_length(damping_length)
     , m_use_damping_length(true)
     , m_kappa(0.0)
     , m_domain_size(0.0)
 {
     if (m_damping_length == 0.0)
         m_use_damping_length = false;
  
     RealLimits::nonnegative().check("PeakDistance", m_peak_distance);
     RealLimits::nonnegative().check("DampingLength", m_damping_length);
     RealLimits::nonnegative().check("SizeSpaceCoupling", m_kappa);
     RealLimits::nonnegative().check("DomainSize", m_domain_size);
 }

References RealLimits::check(), m_damping_length, m_domain_size, m_kappa, m_peak_distance, m_use_damping_length, and RealLimits::nonnegative().

Referenced by clone().

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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 InterferenceRadialParaCrystal::className ( ) const

inlinefinalvirtual

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

Implements INode.

Definition at line 30 of file InterferenceRadialParaCrystal.h.

30 { return "InterferenceRadialParaCrystal"; }

◆ clone()

InterferenceRadialParaCrystal * InterferenceRadialParaCrystal::clone ( ) const

overridevirtual

Implements IInterference.

Definition at line 40 of file InterferenceRadialParaCrystal.cpp.

 {
     auto* result = new InterferenceRadialParaCrystal(m_peak_distance, m_damping_length);
     result->setPositionVariance(m_position_var);
     if (m_pdf)
         result->setProbabilityDistribution(*m_pdf);
     result->setKappa(m_kappa);
     result->setDomainSize(m_domain_size);
     return result;
 }

References InterferenceRadialParaCrystal(), m_damping_length, m_domain_size, m_kappa, m_pdf, m_peak_distance, and IInterference::m_position_var.

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◆ dampingLength()

double InterferenceRadialParaCrystal::dampingLength ( ) const

inline

Definition at line 49 of file InterferenceRadialParaCrystal.h.

49 { return m_damping_length; }

References m_damping_length.

◆ domainSize()

double InterferenceRadialParaCrystal::domainSize ( ) const

inline

Definition at line 41 of file InterferenceRadialParaCrystal.h.

41 { return m_domain_size; }

References m_domain_size.

◆ 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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◆ FTPDF()

complex_t InterferenceRadialParaCrystal::FTPDF ( double qpar ) const

Definition at line 70 of file InterferenceRadialParaCrystal.cpp.

 {
     complex_t phase = exp_I(qpar * m_peak_distance);
     double amplitude = m_pdf->standardizedFT(qpar);
     complex_t result = phase * amplitude;
     if (m_use_damping_length)
         result *= std::exp(-m_peak_distance / m_damping_length);
     return result;
 }

References m_damping_length, m_pdf, m_peak_distance, and m_use_damping_length.

Referenced by iff_without_dw().

◆ 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 InterferenceRadialParaCrystal::iff_without_dw ( R3 q ) const

overrideprivatevirtual

Calculates the structure factor without Debye-Waller factor.

Implements IInterference.

Definition at line 93 of file InterferenceRadialParaCrystal.cpp.

 {
     if (!m_pdf)
         throw std::runtime_error("InterferenceRadialParaCrystal::"
                                  "evaluate() -> Error! Probability distribution for "
                                  "interference function not properly initialized");
     double result = 0.0;
     double qxr = q.x();
     double qyr = q.y();
     double qpar = std::sqrt(qxr * qxr + qyr * qyr);
     int n = static_cast<int>(std::abs(m_domain_size / m_peak_distance));
     auto nd = static_cast<double>(n);
     complex_t fp = FTPDF(qpar);
     if (n < 1) {
         if (std::abs(1.0 - fp) < 10. * std::numeric_limits<double>::epsilon())
             result = m_pdf->qSecondDerivative() / m_peak_distance / m_peak_distance;
         else
             result = ((1.0 + fp) / (1.0 - fp)).real();
     } else {
         if (std::norm(1.0 - fp) < 10. * std::numeric_limits<double>::epsilon())
             result = nd;
         // for (1-fp)*nd small, take the series expansion to second order in nd*(1-fp)
         else if (std::abs(1.0 - fp) * nd < 2e-4) {
             complex_t intermediate =
                 (nd - 1.0) / 2.0 + (nd * nd - 1.0) * (fp - 1.0) / 6.0
                 + (nd * nd * nd - 2.0 * nd * nd - nd + 2.0) * (fp - 1.0) * (fp - 1.0) / 24.0;
             result = 1.0 + 2.0 * intermediate.real();
         } else {
             complex_t tmp;
             if (std::abs(fp) == 0.0
                 || std::log(std::abs(fp)) * nd < std::log(std::numeric_limits<double>::min())) {
                 tmp = 0.0;
             } else {
                 tmp = std::pow(fp, n);
             }
             complex_t intermediate =
                 fp / (1.0 - fp) - fp * (1.0 - tmp) / nd / (1.0 - fp) / (1.0 - fp);
             result = 1.0 + 2.0 * intermediate.real();
         }
     }
     return result;
 }

References FTPDF(), m_domain_size, m_pdf, and m_peak_distance.

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◆ init_parameters()

void InterferenceRadialParaCrystal::init_parameters ( )

private

◆ kappa()

double InterferenceRadialParaCrystal::kappa ( ) const

Definition at line 57 of file InterferenceRadialParaCrystal.cpp.

 {
     return m_kappa;
 }

References m_kappa.

Referenced by setKappa().

◆ nodeChildren()

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

overridevirtual

Returns all children.

Reimplemented from INode.

Definition at line 88 of file InterferenceRadialParaCrystal.cpp.

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

References m_pdf.

◆ 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> InterferenceRadialParaCrystal::parDefs ( ) const

inlinefinalvirtual

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

Reimplemented from INode.

Definition at line 31 of file InterferenceRadialParaCrystal.h.

     {
         return {{"PeakDistance", "nm", "peak distance", 0, +INF, 0},
                 {"DampingLength", "nm", "damping length", 0, +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.

44 { return 0.0; }

◆ peakDistance()

double InterferenceRadialParaCrystal::peakDistance ( ) const

inline

Definition at line 47 of file InterferenceRadialParaCrystal.h.

47 { return m_peak_distance; }

References m_peak_distance.

◆ positionVariance()

double IInterference::positionVariance ( ) const

inlineinherited

Returns the position variance.

Definition at line 40 of file IInterference.h.

40 { return m_position_var; }

References IInterference::m_position_var.

◆ randomSample()

double InterferenceRadialParaCrystal::randomSample ( ) const

inline

Definition at line 53 of file InterferenceRadialParaCrystal.h.

53 { return m_pdf->createSampler()->randomSample(); }

References m_pdf.

◆ setDomainSize()

void InterferenceRadialParaCrystal::setDomainSize ( double size )

Sets domain size (finite size corrections).

Parameters

size	size of coherence domain along the lattice main axis in nanometers

Definition at line 65 of file InterferenceRadialParaCrystal.cpp.

 {
     m_domain_size = size;
 }

References m_domain_size.

◆ setKappa()

void InterferenceRadialParaCrystal::setKappa ( double kappa )

Sets size spacing coupling parameter of the Size Spacing Correlation Approximation.

Definition at line 52 of file InterferenceRadialParaCrystal.cpp.

 {
     m_kappa = kappa;
 }

References kappa(), and m_kappa.

Referenced by ExemplarySamples::createSizeDistributionSSCAModel().

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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().

◆ setProbabilityDistribution()

void InterferenceRadialParaCrystal::setProbabilityDistribution ( const IProfile1D & pdf )

Sets one-dimensional probability distribution.

Parameters

pdf	probability distribution (Fourier transform of probability density)

Definition at line 83 of file InterferenceRadialParaCrystal.cpp.

 {
     m_pdf.reset(pdf.clone());
 }

References IProfile1D::clone(), and m_pdf.

Referenced by ExemplarySamples::createCosineRipple(), ExemplarySamples::createRadialParaCrystal(), ExemplarySamples::createSizeDistributionDAModel(), ExemplarySamples::createSizeDistributionLMAModel(), ExemplarySamples::createSizeDistributionSSCAModel(), and ExemplarySamples::createTriangularRipple().

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◆ 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.

47 { 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_damping_length

double InterferenceRadialParaCrystal::m_damping_length

private

damping length of paracrystal Fourier transformed probability distribution of the nearest particle

Definition at line 60 of file InterferenceRadialParaCrystal.h.

Referenced by InterferenceRadialParaCrystal(), clone(), dampingLength(), and FTPDF().

◆ m_domain_size

double InterferenceRadialParaCrystal::m_domain_size

private

Size of coherence domain.

Definition at line 65 of file InterferenceRadialParaCrystal.h.

Referenced by InterferenceRadialParaCrystal(), clone(), domainSize(), iff_without_dw(), and setDomainSize().

◆ m_kappa

double InterferenceRadialParaCrystal::m_kappa

private

Size-spacing coupling parameter.

Definition at line 64 of file InterferenceRadialParaCrystal.h.

Referenced by InterferenceRadialParaCrystal(), clone(), kappa(), and setKappa().

◆ 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_pdf

std::unique_ptr<IProfile1D> InterferenceRadialParaCrystal::m_pdf

private

Definition at line 62 of file InterferenceRadialParaCrystal.h.

Referenced by clone(), FTPDF(), iff_without_dw(), nodeChildren(), randomSample(), and setProbabilityDistribution().

◆ m_peak_distance

double InterferenceRadialParaCrystal::m_peak_distance

private

the distance to the first neighbor peak

Definition at line 59 of file InterferenceRadialParaCrystal.h.

Referenced by InterferenceRadialParaCrystal(), clone(), FTPDF(), iff_without_dw(), and peakDistance().

◆ 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(), InterferenceHardDisk::clone(), InterferenceNone::clone(), clone(), InterferenceTwin::clone(), IInterference::DWfactor(), IInterference::positionVariance(), and IInterference::setPositionVariance().

◆ m_use_damping_length

bool InterferenceRadialParaCrystal::m_use_damping_length

private

Definition at line 63 of file InterferenceRadialParaCrystal.h.

Referenced by InterferenceRadialParaCrystal(), and FTPDF().

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

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

Description

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ InterferenceRadialParaCrystal()

Member Function Documentation

◆ checkNodeArgs()

◆ className()

◆ clone()

◆ dampingLength()

◆ domainSize()

◆ DWfactor()

◆ FTPDF()

◆ iff_no_inner()

◆ iff_without_dw()

◆ init_parameters()

◆ kappa()

◆ nodeChildren()

◆ nodeOffspring()

◆ parDefs()

◆ particleDensity()

◆ peakDistance()

◆ positionVariance()

◆ randomSample()

◆ setDomainSize()

◆ setKappa()

◆ setPositionVariance()

◆ setProbabilityDistribution()

◆ structureFactor()

◆ supportsMultilayer()

◆ transferToCPP()

Member Data Documentation

◆ m_damping_length

◆ m_domain_size

◆ m_kappa

◆ m_P

◆ m_pdf

◆ m_peak_distance

◆ m_position_var

◆ m_use_damping_length