Crystal Class Reference

Description

A crystal structure, defined by a Bravais lattice, a basis, and a position variance.

Computations are delegated to class ReMesocrystal.

Used in MesoCrystal, where it is given an outer shape.

Definition at line 34 of file Crystal.h.

Inheritance diagram for Crystal:

Collaboration diagram for Crystal:

Public Member Functions
	Crystal (const IParticle &basis, const Lattice3D &lattice, double position_variance=0)
	~Crystal () override
const IParticle *	basis () const
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...
Crystal *	clone () const override
	Returns a clone of this ISampleNode object. More...
std::vector< const Material * >	containedMaterials () const
	Returns set of unique materials contained in this ISampleNode. More...
bool	isMagnetic () const
	Returns true if there is any magnetic material in this ISampleNode. More...
const Lattice3D *	lattice () const
virtual const Material *	material () const
	Returns nullptr, unless overwritten to return a specific material. More...
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...
double	position_variance () const
virtual void	transferToCPP ()
	Used for Python overriding of clone (see swig/tweaks.py) More...
Crystal *	transformed (const IRotation *rotation, const R3 &translation) const

Protected Attributes
std::vector< double >	m_P

Private Member Functions
	Crystal (IParticle *basis, const Lattice3D &lattice, double position_variance=0)

Private Attributes
std::unique_ptr< IParticle >	m_basis
std::unique_ptr< Lattice3D >	m_lattice
const double	m_position_variance

Constructor & Destructor Documentation

Crystal() [1/2]

Crystal::Crystal	(	const IParticle &	basis,
		const Lattice3D &	lattice,
		double	position_variance = 0
	)

Definition at line 22 of file Crystal.cpp.

    : Crystal(basis.clone(), lattice, position_variance)
{
}

Referenced by clone(), and transformed().

~Crystal()

Crystal::~Crystal ( )

overridedefault

Crystal() [2/2]

Crystal::Crystal ( IParticle *  basis, const Lattice3D &  lattice, double  position_variance = 0  )

private

Definition at line 27 of file Crystal.cpp.

    : m_basis(basis)
    , m_lattice(std::make_unique<Lattice3D>(lattice))
    , m_position_variance(position_variance)
{
}

Member Function Documentation

basis()

const IParticle* Crystal::basis ( ) const

inline

Definition at line 47 of file Crystal.h.

{ return m_basis.get(); }

References m_basis.

Referenced by Compute::Slicing::createParticleInSlice().

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 Crystal::className ( ) const

inlinefinalvirtual

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

Implements INode.

Definition at line 40 of file Crystal.h.

{ return "Crystal"; }

clone()

Crystal * Crystal::clone ( ) const

overridevirtual

Returns a clone of this ISampleNode object.

Implements ISampleNode.

Definition at line 36 of file Crystal.cpp.

{
    return new Crystal(*m_basis, *m_lattice, m_position_variance);
}

References Crystal(), m_basis, m_lattice, and m_position_variance.

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containedMaterials()

std::vector< const Material * > ISampleNode::containedMaterials ( ) const

inherited

Returns set of unique materials contained in this ISampleNode.

Definition at line 25 of file ISampleNode.cpp.

{
    std::vector<const Material*> result;
    if (const Material* p_material = material())
        result.push_back(p_material);
    for (const auto* child : nodeChildren()) {
        if (const auto* sample = dynamic_cast<const ISampleNode*>(child)) {
            for (const Material* p_material : sample->containedMaterials())
                result.push_back(p_material);
        }
    }
    return result;
}

References ISampleNode::material(), and INode::nodeChildren().

Referenced by SampleUtils::Multilayer::ContainsCompatibleMaterials(), SampleToPython::initLabels(), and ISampleNode::isMagnetic().

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isMagnetic()

bool ISampleNode::isMagnetic ( ) const

inherited

Returns true if there is any magnetic material in this ISampleNode.

Definition at line 39 of file ISampleNode.cpp.

{
    const auto materials = containedMaterials();
    return std::any_of(materials.cbegin(), materials.cend(),
                       [](const Material* mat) { return mat->isMagneticMaterial(); });
}

References ISampleNode::containedMaterials().

Referenced by reSample::make().

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lattice()

const Lattice3D* Crystal::lattice ( ) const

inline

Definition at line 48 of file Crystal.h.

{ return m_lattice.get(); }

References m_lattice.

Referenced by Compute::Slicing::createParticleInSlice().

material()

virtual const Material* ISampleNode::material ( ) const

inlinevirtualinherited

Returns nullptr, unless overwritten to return a specific material.

Reimplemented in Particle, and Layer.

Definition at line 36 of file ISampleNode.h.

{ return nullptr; }

Referenced by ISampleNode::containedMaterials().

nodeChildren()

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

overridevirtual

Returns all children.

Reimplemented from INode.

Definition at line 41 of file Crystal.cpp.

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

References m_basis, and m_lattice.

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> Crystal::parDefs ( ) const

inlinefinalvirtual

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

Reimplemented from INode.

Definition at line 42 of file Crystal.h.

    {
        return {{"Variance", "nm?", "position variance", 0, +INF, 0}};
    }

References INF.

position_variance()

double Crystal::position_variance ( ) const

inline

Definition at line 49 of file Crystal.h.

{ return m_position_variance; }

References m_position_variance.

transferToCPP()

virtual void ICloneable::transferToCPP ( )

inlinevirtualinherited

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

Definition at line 32 of file ICloneable.h.

transformed()

Crystal * Crystal::transformed	(	const IRotation *	rotation,
		const R3 &	translation
	)		const

Definition at line 46 of file Crystal.cpp.

{
    const Lattice3D new_lattice = rotation ? m_lattice->rotated(rotation->rotMatrix()) : *m_lattice;
    IParticle* new_basis{m_basis->clone()};
    if (rotation)
        new_basis->rotate(*rotation);
    new_basis->translate(translation);
    return new Crystal(new_basis, new_lattice, m_position_variance);
}

References Crystal(), m_basis, m_lattice, m_position_variance, and IRotation::rotMatrix().

Referenced by Compute::Slicing::createParticleInSlice().

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Member Data Documentation

m_basis

std::unique_ptr<IParticle> Crystal::m_basis

private

Definition at line 56 of file Crystal.h.

Referenced by basis(), clone(), nodeChildren(), and transformed().

m_lattice

std::unique_ptr<Lattice3D> Crystal::m_lattice

private

Definition at line 57 of file Crystal.h.

Referenced by clone(), lattice(), nodeChildren(), and transformed().

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_variance

const double Crystal::m_position_variance

private

Definition at line 58 of file Crystal.h.

Referenced by clone(), position_variance(), and transformed().

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

• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Particle/Crystal.h
• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Sample/Particle/Crystal.cpp