Lattice3D Class Reference

Description

A Bravais lattice, characterized by three basis vectors, and optionally an ISelectionRule.

Definition at line 30 of file Lattice3D.h.

Inheritance diagram for Lattice3D:

Collaboration diagram for Lattice3D:

Public Member Functions
	Lattice3D (const Lattice3D &lattice)
	Lattice3D (R3 a, R3 b, R3 c)
	~Lattice3D () override
R3	basisVectorA () const
	Returns basis vector a. More...
R3	basisVectorB () const
	Returns basis vector b. More...
R3	basisVectorC () const
	Returns basis vector c. 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...
R3	getMillerDirection (double h, double k, double l) const
	Returns normalized direction corresponding to the given Miller indices. More...
I3	nearestReciprocalLatticeVectorCoordinates (R3 q) const
	Returns the nearest reciprocal lattice point from a given vector. More...
virtual std::vector< const INode * >	nodeChildren () const
	Returns all children. More...
std::vector< const INode * >	nodeOffspring () const
	Returns all descendants. More...
Lattice3D &	operator= (const Lattice3D &)=delete
virtual std::vector< ParaMeta >	parDefs () const
	Returns the parameter definitions, to be hard-coded in each leaf class. More...
void	reciprocalLatticeBasis (R3 &ra, R3 &rb, R3 &rc) const
	Returns the reciprocal basis vectors. More...
std::vector< R3 >	reciprocalLatticeVectorsWithinRadius (R3 q, double dq) const
	Returns a list of reciprocal lattice vectors within distance dq of a vector q. More...
Lattice3D	rotated (const RotMatrix &rotMatrix) const
	Creates rotated lattice. More...
void	setSelectionRule (const ISelectionRule &selection_rule)
	Sets a selection rule for the reciprocal vectors. More...
double	unitCellVolume () const
	Returns the volume of the unit cell. More...

Protected Attributes
std::vector< double >	m_P

Private Member Functions
void	computeReciprocalVectors () const

Private Attributes
R3	m_a
R3	m_b
R3	m_c
	Basis vectors in real space. More...
R3	m_ra
R3	m_rb
R3	m_rc
	Cache of basis vectors in reciprocal space. More...
std::unique_ptr< ISelectionRule >	m_selection_rule

Constructor & Destructor Documentation

Lattice3D() [1/2]

Lattice3D::Lattice3D	(	R3	a,
		R3	b,
		R3	c
	)

Definition at line 21 of file Lattice3D.cpp.

    : m_a(a)
    , m_b(b)
    , m_c(c)
{
    computeReciprocalVectors();
}

References computeReciprocalVectors().

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Lattice3D() [2/2]

Lattice3D::Lattice3D

(

const Lattice3D &

lattice

)

Definition at line 29 of file Lattice3D.cpp.

    : Lattice3D(lattice.m_a, lattice.m_b, lattice.m_c)
{
    if (lattice.m_selection_rule)
        setSelectionRule(*lattice.m_selection_rule);
}

References m_selection_rule, and setSelectionRule().

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~Lattice3D()

Lattice3D::~Lattice3D ( )

overridedefault

Member Function Documentation

basisVectorA()

R3 Lattice3D::basisVectorA ( ) const

inline

Returns basis vector a.

Definition at line 43 of file Lattice3D.h.

{ return m_a; }

References m_a.

Referenced by Interference3DLattice::Interference3DLattice(), and ReMesocrystal::calculateLargestReciprocalDistance().

basisVectorB()

R3 Lattice3D::basisVectorB ( ) const

inline

Returns basis vector b.

Definition at line 46 of file Lattice3D.h.

{ return m_b; }

References m_b.

Referenced by Interference3DLattice::Interference3DLattice(), and ReMesocrystal::calculateLargestReciprocalDistance().

basisVectorC()

R3 Lattice3D::basisVectorC ( ) const

inline

Returns basis vector c.

Definition at line 49 of file Lattice3D.h.

{ return m_c; }

References m_c.

Referenced by Interference3DLattice::Interference3DLattice(), and ReMesocrystal::calculateLargestReciprocalDistance().

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 Lattice3D::className ( ) const

inlinefinalvirtual

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

Implements INode.

Definition at line 37 of file Lattice3D.h.

{ return "Lattice3D"; }

computeReciprocalVectors()

void Lattice3D::computeReciprocalVectors ( ) const

private

Definition at line 99 of file Lattice3D.cpp.

{
    R3 q23 = m_b.cross(m_c);
    R3 q31 = m_c.cross(m_a);
    R3 q12 = m_a.cross(m_b);
    m_ra = M_TWOPI / m_a.dot(q23) * q23;
    m_rb = M_TWOPI / m_b.dot(q31) * q31;
    m_rc = M_TWOPI / m_c.dot(q12) * q12;
}

References m_a, m_b, m_c, m_ra, m_rb, m_rc, and M_TWOPI.

Referenced by Lattice3D().

getMillerDirection()

R3 Lattice3D::getMillerDirection	(	double	h,
		double	k,
		double	l
	)		const

Returns normalized direction corresponding to the given Miller indices.

Currently unused but may be useful for checks.

Definition at line 50 of file Lattice3D.cpp.

{
    R3 direction = h * m_ra + k * m_rb + l * m_rc;
    return direction.unit();
}

References m_ra, m_rb, and m_rc.

nearestReciprocalLatticeVectorCoordinates()

I3 Lattice3D::nearestReciprocalLatticeVectorCoordinates

(

R3

q

)

const

Returns the nearest reciprocal lattice point from a given vector.

Definition at line 69 of file Lattice3D.cpp.

{
    return {(int)std::lround(q.dot(m_a) / M_TWOPI), (int)std::lround(q.dot(m_b) / M_TWOPI),
            (int)std::lround(q.dot(m_c) / M_TWOPI)};
}

References m_a, m_b, m_c, and M_TWOPI.

Referenced by reciprocalLatticeVectorsWithinRadius().

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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operator=()

Lattice3D& Lattice3D::operator= ( const Lattice3D &  )

delete

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().

reciprocalLatticeBasis()

void Lattice3D::reciprocalLatticeBasis	(	R3 &	ra,
		R3 &	rb,
		R3 &	rc
	)		const

Returns the reciprocal basis vectors.

Currently only used in tests.

Definition at line 62 of file Lattice3D.cpp.

{
    ra = m_ra;
    rb = m_rb;
    rc = m_rc;
}

References m_ra, m_rb, and m_rc.

reciprocalLatticeVectorsWithinRadius()

std::vector< R3 > Lattice3D::reciprocalLatticeVectorsWithinRadius	(	R3	q,
		double	dq
	)		const

Returns a list of reciprocal lattice vectors within distance dq of a vector q.

Definition at line 75 of file Lattice3D.cpp.

{
    I3 nearest_coords = nearestReciprocalLatticeVectorCoordinates(q);
 
    int max_X = std::lround(m_a.mag() * dq / M_TWOPI);
    int max_Y = std::lround(m_b.mag() * dq / M_TWOPI);
    int max_Z = std::lround(m_c.mag() * dq / M_TWOPI);
 
    std::vector<R3> result;
    for (int index_X = -max_X; index_X <= max_X; ++index_X) {
        for (int index_Y = -max_Y; index_Y <= max_Y; ++index_Y) {
            for (int index_Z = -max_Z; index_Z <= max_Z; ++index_Z) {
                I3 coords = I3(index_X, index_Y, index_Z) + nearest_coords;
                if (m_selection_rule && !m_selection_rule->coordinateSelected(coords))
                    continue;
                R3 latticePoint = coords.x() * m_ra + coords.y() * m_rb + coords.z() * m_rc;
                if ((latticePoint - q).mag() <= dq)
                    result.push_back(latticePoint);
            }
        }
    }
    return result;
}

References m_a, m_b, m_c, m_ra, m_rb, m_rc, m_selection_rule, M_TWOPI, and nearestReciprocalLatticeVectorCoordinates().

Referenced by Interference3DLattice::iff_without_dw(), ReMesocrystal::theFF(), and ReMesocrystal::thePolFF().

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rotated()

Lattice3D Lattice3D::rotated

(

const RotMatrix &

rotMatrix

)

const

Creates rotated lattice.

Definition at line 38 of file Lattice3D.cpp.

{
    R3 q1 = rotMatrix.transformed(m_a);
    R3 q2 = rotMatrix.transformed(m_b);
    R3 q3 = rotMatrix.transformed(m_c);
    Lattice3D result = {q1, q2, q3};
    if (m_selection_rule)
        result.setSelectionRule(*m_selection_rule);
    return result;
}

References m_a, m_b, m_c, m_selection_rule, setSelectionRule(), and RotMatrix::transformed().

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setSelectionRule()

void Lattice3D::setSelectionRule

(

const ISelectionRule &

selection_rule

)

Sets a selection rule for the reciprocal vectors.

Definition at line 109 of file Lattice3D.cpp.

{
    m_selection_rule.reset(selection_rule.clone());
}

References ISelectionRule::clone(), and m_selection_rule.

Referenced by Lattice3D(), and rotated().

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unitCellVolume()

double Lattice3D::unitCellVolume

(

)

const

Returns the volume of the unit cell.

Definition at line 56 of file Lattice3D.cpp.

{
    return std::abs(m_a.dot(m_b.cross(m_c)));
}

References m_a, m_b, and m_c.

Referenced by Compute::Slicing::createParticleInSlice(), ReMesocrystal::theFF(), and ReMesocrystal::thePolFF().

Member Data Documentation

m_a

R3 Lattice3D::m_a

private

Definition at line 72 of file Lattice3D.h.

Referenced by basisVectorA(), computeReciprocalVectors(), nearestReciprocalLatticeVectorCoordinates(), reciprocalLatticeVectorsWithinRadius(), rotated(), and unitCellVolume().

m_b

R3 Lattice3D::m_b

private

Definition at line 72 of file Lattice3D.h.

Referenced by basisVectorB(), computeReciprocalVectors(), nearestReciprocalLatticeVectorCoordinates(), reciprocalLatticeVectorsWithinRadius(), rotated(), and unitCellVolume().

m_c

R3 Lattice3D::m_c

private

Basis vectors in real space.

Definition at line 72 of file Lattice3D.h.

Referenced by basisVectorC(), computeReciprocalVectors(), nearestReciprocalLatticeVectorCoordinates(), reciprocalLatticeVectorsWithinRadius(), rotated(), and unitCellVolume().

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_ra

R3 Lattice3D::m_ra

mutableprivate

Definition at line 75 of file Lattice3D.h.

Referenced by computeReciprocalVectors(), getMillerDirection(), reciprocalLatticeBasis(), and reciprocalLatticeVectorsWithinRadius().

m_rb

R3 Lattice3D::m_rb

private

Definition at line 75 of file Lattice3D.h.

Referenced by computeReciprocalVectors(), getMillerDirection(), reciprocalLatticeBasis(), and reciprocalLatticeVectorsWithinRadius().

m_rc

R3 Lattice3D::m_rc

private

Cache of basis vectors in reciprocal space.

Definition at line 75 of file Lattice3D.h.

Referenced by computeReciprocalVectors(), getMillerDirection(), reciprocalLatticeBasis(), and reciprocalLatticeVectorsWithinRadius().

m_selection_rule

std::unique_ptr<ISelectionRule> Lattice3D::m_selection_rule

private

Definition at line 73 of file Lattice3D.h.

Referenced by Lattice3D(), reciprocalLatticeVectorsWithinRadius(), rotated(), and setSelectionRule().

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

• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Lattice/Lattice3D.h
• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Lattice/Lattice3D.cpp