ReMesocrystal Class Reference

Description

A reprocessed MesoCrystal.

Definition at line 29 of file ReMesocrystal.h.

Inheritance diagram for ReMesocrystal:

Collaboration diagram for ReMesocrystal:

Public Member Functions
	ReMesocrystal (const Lattice3D &lattice, const IReParticle &basis, const ReParticle &outer_shape, double position_variance=0.0)
	~ReMesocrystal () override
double	bottomZ (const IRotation *rotation) const override
	Returns the z-coordinate of the lowest point in this shape after a given rotation. More...
ReMesocrystal *	clone () const override
double	radialExtension () const override
	Returns the (approximate in some cases) radial size of the particle of this form factor's shape. This is used for SSCA calculations. More...
void	setAmbientMaterial (const Material &material) override
	Passes the material in which this particle is embedded. More...
complex_t	theFF (const WavevectorInfo &wavevectors) const override
	Returns scattering amplitude for complex wavevectors ki, kf. More...
SpinMatrix	thePolFF (const WavevectorInfo &wavevectors) const override
	Returns scattering amplitude for matrix interactions. More...
double	topZ (const IRotation *rotation) const override
	Returns the z-coordinate of the lowest point in this shape after a given rotation. More...
virtual void	transferToCPP ()
	Used for Python overriding of clone (see swig/tweaks.py) More...
double	volume () const override
	Returns the total volume of the particle of this form factor's shape. More...

Private Member Functions
void	calculateLargestReciprocalDistance ()
complex_t	debyeWallerFactor (const R3 &q_i) const

Private Attributes
IReParticle *	m_basis
Lattice3D	m_lattice
double	m_max_rec_length
ReParticle *	m_outer_shape
	The outer shape of this mesocrystal. More...
double	m_position_variance

Constructor & Destructor Documentation

ReMesocrystal()

ReMesocrystal::ReMesocrystal	(	const Lattice3D &	lattice,
		const IReParticle &	basis,
		const ReParticle &	outer_shape,
		double	position_variance = 0.0
	)

Definition at line 21 of file ReMesocrystal.cpp.

    : m_lattice(lattice)
    , m_basis(basis.clone())
    , m_outer_shape(outer_shape.clone())
    , m_position_variance(position_variance)
{
    calculateLargestReciprocalDistance();
}

References calculateLargestReciprocalDistance().

Referenced by clone().

Here is the call graph for this function:

~ReMesocrystal()

ReMesocrystal::~ReMesocrystal ( )

override

Definition at line 31 of file ReMesocrystal.cpp.

{
    delete m_basis;
    delete m_outer_shape;
}

References m_basis, and m_outer_shape.

Member Function Documentation

bottomZ()

double ReMesocrystal::bottomZ ( const IRotation *  rotation ) const

overridevirtual

Returns the z-coordinate of the lowest point in this shape after a given rotation.

Implements IReParticle.

Definition at line 47 of file ReMesocrystal.cpp.

{
    return m_outer_shape->bottomZ(rotation);
}

References ReParticle::bottomZ(), and m_outer_shape.

Here is the call graph for this function:

calculateLargestReciprocalDistance()

void ReMesocrystal::calculateLargestReciprocalDistance ( )

private

Definition at line 101 of file ReMesocrystal.cpp.

{
    R3 a1 = m_lattice.basisVectorA();
    R3 a2 = m_lattice.basisVectorB();
    R3 a3 = m_lattice.basisVectorC();
 
    m_max_rec_length = std::max(M_PI / a1.mag(), M_PI / a2.mag());
    m_max_rec_length = std::max(m_max_rec_length, M_PI / a3.mag());
}

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

Referenced by ReMesocrystal().

Here is the call graph for this function:

clone()

ReMesocrystal* ReMesocrystal::clone ( ) const

inlineoverridevirtual

Implements IReParticle.

Definition at line 35 of file ReMesocrystal.h.

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

References ReMesocrystal(), m_basis, m_lattice, m_outer_shape, and m_position_variance.

Here is the call graph for this function:

debyeWallerFactor()

complex_t ReMesocrystal::debyeWallerFactor ( const R3 &  q_i ) const

private

Definition at line 111 of file ReMesocrystal.cpp.

{
    auto q2 = q_i.mag2();
    return std::exp(-q2 * m_position_variance / 2.0);
}

References m_position_variance.

Referenced by theFF(), and thePolFF().

radialExtension()

double ReMesocrystal::radialExtension ( ) const

overridevirtual

Returns the (approximate in some cases) radial size of the particle of this form factor's shape. This is used for SSCA calculations.

Implements IReParticle.

Definition at line 42 of file ReMesocrystal.cpp.

{
    return m_outer_shape->radialExtension();
}

References m_outer_shape, and ReParticle::radialExtension().

Here is the call graph for this function:

setAmbientMaterial()

void ReMesocrystal::setAmbientMaterial ( const Material &  )

inlineoverridevirtual

Passes the material in which this particle is embedded.

Reimplemented from IReParticle.

Definition at line 40 of file ReMesocrystal.h.

    {
        m_basis->setAmbientMaterial(material);
    }

References m_basis, and IReParticle::setAmbientMaterial().

Here is the call graph for this function:

theFF()

complex_t ReMesocrystal::theFF ( const WavevectorInfo &  wavevectors ) const

overridevirtual

Returns scattering amplitude for complex wavevectors ki, kf.

Implements IReParticle.

Definition at line 57 of file ReMesocrystal.cpp.

{
    // retrieve reciprocal lattice vectors within reasonable radius
    C3 q = wavevectors.getQ();
    double radius = 2.1 * m_max_rec_length;
    std::vector<R3> rec_vectors = m_lattice.reciprocalLatticeVectorsWithinRadius(q.real(), radius);
 
    // perform convolution on these lattice vectors
    complex_t result(0.0, 0.0);
    for (const auto& rec : rec_vectors) {
        auto dw_factor = debyeWallerFactor(rec);
        WavevectorInfo basis_wavevectors(R3(), -rec, wavevectors.vacuumLambda());
        complex_t basis_factor = m_basis->theFF(basis_wavevectors);
        WavevectorInfo meso_wavevectors(C3(), rec.complex() - q, wavevectors.vacuumLambda());
        complex_t meso_factor = m_outer_shape->theFF(meso_wavevectors);
        result += dw_factor * basis_factor * meso_factor;
    }
    // the transformed delta train gets a factor of (2pi)^3/V, but the (2pi)^3
    // is canceled by the convolution of Fourier transforms :
    return result / m_lattice.unitCellVolume();
}

References debyeWallerFactor(), WavevectorInfo::getQ(), m_basis, m_lattice, m_max_rec_length, m_outer_shape, Lattice3D::reciprocalLatticeVectorsWithinRadius(), IReParticle::theFF(), ReParticle::theFF(), Lattice3D::unitCellVolume(), and WavevectorInfo::vacuumLambda().

Here is the call graph for this function:

thePolFF()

SpinMatrix ReMesocrystal::thePolFF ( const WavevectorInfo &  wavevectors ) const

overridevirtual

Returns scattering amplitude for matrix interactions.

Reimplemented from IReParticle.

Definition at line 79 of file ReMesocrystal.cpp.

{
    // retrieve reciprocal lattice vectors within reasonable radius
    C3 q = wavevectors.getQ();
    double radius = 2.1 * m_max_rec_length;
    std::vector<R3> rec_vectors = m_lattice.reciprocalLatticeVectorsWithinRadius(q.real(), radius);
 
    // perform convolution on these lattice vectors
    SpinMatrix result;
    for (const auto& rec : rec_vectors) {
        auto dw_factor = debyeWallerFactor(rec);
        WavevectorInfo basis_wavevectors(R3(), -rec, wavevectors.vacuumLambda());
        SpinMatrix basis_factor = m_basis->thePolFF(basis_wavevectors);
        WavevectorInfo meso_wavevectors(C3(), rec.complex() - q, wavevectors.vacuumLambda());
        complex_t meso_factor = m_outer_shape->theFF(meso_wavevectors);
        result += dw_factor * basis_factor * meso_factor;
    }
    // the transformed delta train gets a factor of (2pi)^3/V, but the (2pi)^3
    // is canceled by the convolution of Fourier transforms :
    return result / m_lattice.unitCellVolume();
}

References debyeWallerFactor(), WavevectorInfo::getQ(), m_basis, m_lattice, m_max_rec_length, m_outer_shape, Lattice3D::reciprocalLatticeVectorsWithinRadius(), ReParticle::theFF(), IReParticle::thePolFF(), Lattice3D::unitCellVolume(), and WavevectorInfo::vacuumLambda().

Here is the call graph for this function:

topZ()

double ReMesocrystal::topZ ( const IRotation *  rotation ) const

overridevirtual

Returns the z-coordinate of the lowest point in this shape after a given rotation.

Implements IReParticle.

Definition at line 52 of file ReMesocrystal.cpp.

{
    return m_outer_shape->topZ(rotation);
}

References m_outer_shape, and ReParticle::topZ().

Here is the call graph for this function:

transferToCPP()

virtual void ICloneable::transferToCPP ( )

inlinevirtualinherited

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

Definition at line 32 of file ICloneable.h.

volume()

double ReMesocrystal::volume ( ) const

overridevirtual

Returns the total volume of the particle of this form factor's shape.

Reimplemented from IReParticle.

Definition at line 37 of file ReMesocrystal.cpp.

{
    return m_outer_shape->volume();
}

References m_outer_shape, and ReParticle::volume().

Here is the call graph for this function:

Member Data Documentation

m_basis

IReParticle* ReMesocrystal::m_basis

private

Definition at line 60 of file ReMesocrystal.h.

Referenced by ~ReMesocrystal(), clone(), setAmbientMaterial(), theFF(), and thePolFF().

m_lattice

Lattice3D ReMesocrystal::m_lattice

private

Definition at line 59 of file ReMesocrystal.h.

Referenced by calculateLargestReciprocalDistance(), clone(), theFF(), and thePolFF().

m_max_rec_length

double ReMesocrystal::m_max_rec_length

private

Definition at line 63 of file ReMesocrystal.h.

Referenced by calculateLargestReciprocalDistance(), theFF(), and thePolFF().

m_outer_shape

ReParticle* ReMesocrystal::m_outer_shape

private

The outer shape of this mesocrystal.

Definition at line 61 of file ReMesocrystal.h.

Referenced by ~ReMesocrystal(), bottomZ(), clone(), radialExtension(), theFF(), thePolFF(), topZ(), and volume().

m_position_variance

double ReMesocrystal::m_position_variance

private

Definition at line 62 of file ReMesocrystal.h.

Referenced by clone(), and debyeWallerFactor().

---

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

• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Resample/Particle/ReMesocrystal.h
• /home/build/builds/o5h8MZZm/0/mlz/bornagain/Resample/Particle/ReMesocrystal.cpp