InterferenceFunctionFinite2DLattice.cpp

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// ************************************************************************** //
//
//  BornAgain: simulate and fit scattering at grazing incidence
//
//! @file      Sample/Aggregate/InterferenceFunctionFinite2DLattice.cpp
//! @brief     Implements class InterferenceFunctionFinite2DLattice.
//!
//! @homepage  http://www.bornagainproject.org
//! @license   GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors   Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************** //
 
#include "Sample/Aggregate/InterferenceFunctionFinite2DLattice.h"
#include "Base/Const/MathConstants.h"
#include "Base/Types/Exceptions.h"
#include "Base/Utils/Integrator.h"
#include "Base/Utils/MathFunctions.h"
#include "Param/Base/RealParameter.h"
 
#include <limits>
 
using MathFunctions::Laue;
 
//! Constructor of two-dimensional finite lattice interference function.
//! @param lattice: object specifying a 2d lattice structure
//! @param N_1: number of lattice cells in the first lattice direction
//! @param N_2: number of lattice cells in the second lattice direction
InterferenceFunctionFinite2DLattice::InterferenceFunctionFinite2DLattice(const Lattice2D& lattice,
                                                                         unsigned N_1, unsigned N_2)
    : IInterferenceFunction(0), m_integrate_xi(false), m_N_1(N_1), m_N_2(N_2)
{
    setName("InterferenceFinite2DLattice");
    setLattice(lattice);
}
 
//! Constructor of two-dimensional finite lattice interference function.
//! @param length_1: length of first lattice vector in nanometers
//! @param length_2: length of second lattice vector  in nanometers
//! @param alpha: angle between lattice vectors in radians
//! @param xi: rotation of lattice with respect to x-axis (beam direction) in radians
//! @param N_1: number of lattice cells in the first lattice direction
//! @param N_2: number of lattice cells in the second lattice direction
InterferenceFunctionFinite2DLattice::InterferenceFunctionFinite2DLattice(double length_1,
                                                                         double length_2,
                                                                         double alpha, double xi,
                                                                         unsigned N_1, unsigned N_2)
    : InterferenceFunctionFinite2DLattice(BasicLattice(length_1, length_2, alpha, xi), N_1, N_2)
{
}
 
InterferenceFunctionFinite2DLattice::~InterferenceFunctionFinite2DLattice() = default;
 
InterferenceFunctionFinite2DLattice* InterferenceFunctionFinite2DLattice::clone() const
{
    auto* ret = new InterferenceFunctionFinite2DLattice(*mP_lattice, m_N_1, m_N_2);
    ret->setPositionVariance(m_position_var);
    ret->setIntegrationOverXi(integrationOverXi());
    return ret;
}
 
//! Creates square lattice.
//! @param lattice_length: length of first and second lattice vectors in nanometers
//! @param xi: rotation of lattice with respect to x-axis in radians
//! @param N_1: number of lattice cells in the first lattice direction
//! @param N_2: number of lattice cells in the second lattice direction
InterferenceFunctionFinite2DLattice*
InterferenceFunctionFinite2DLattice::createSquare(double lattice_length, double xi, unsigned N_1,
                                                  unsigned N_2)
{
    return new InterferenceFunctionFinite2DLattice(SquareLattice(lattice_length, xi), N_1, N_2);
}
 
//! Creates hexagonal lattice.
//! @param lattice_length: length of first and second lattice vectors in nanometers
//! @param xi: rotation of lattice with respect to x-axis in radians
//! @param N_1: number of lattice cells in the first lattice direction
//! @param N_2: number of lattice cells in the second lattice direction
InterferenceFunctionFinite2DLattice*
InterferenceFunctionFinite2DLattice::createHexagonal(double lattice_length, double xi, unsigned N_1,
                                                     unsigned N_2)
{
    return new InterferenceFunctionFinite2DLattice(HexagonalLattice(lattice_length, xi), N_1, N_2);
}
 
void InterferenceFunctionFinite2DLattice::setIntegrationOverXi(bool integrate_xi)
{
    m_integrate_xi = integrate_xi;
    mP_lattice->setRotationEnabled(!m_integrate_xi); // deregister Xi in the case of integration
}
 
const Lattice2D& InterferenceFunctionFinite2DLattice::lattice() const
{
    if (!mP_lattice)
        throw std::runtime_error("InterferenceFunctionFinite2DLattice::lattice() -> Error. "
                                 "No lattice defined.");
    return *mP_lattice;
}
 
double InterferenceFunctionFinite2DLattice::getParticleDensity() const
{
    double area = mP_lattice->unitCellArea();
    return area == 0.0 ? 0.0 : 1.0 / area;
}
 
std::vector<const INode*> InterferenceFunctionFinite2DLattice::getChildren() const
{
    return std::vector<const INode*>() << mP_lattice;
}
 
double InterferenceFunctionFinite2DLattice::iff_without_dw(const kvector_t q) const
{
    m_qx = q.x();
    m_qy = q.y();
    if (!m_integrate_xi)
        return interferenceForXi(mP_lattice->rotationAngle());
    return RealIntegrator().integrate([&](double xi) -> double { return interferenceForXi(xi); },
                                      0.0, M_TWOPI)
           / M_TWOPI;
}
 
void InterferenceFunctionFinite2DLattice::setLattice(const Lattice2D& lattice)
{
    mP_lattice.reset(lattice.clone());
    registerChild(mP_lattice.get());
}
 
double InterferenceFunctionFinite2DLattice::interferenceForXi(double xi) const
{
    double a = mP_lattice->length1();
    double b = mP_lattice->length2();
    double xialpha = xi + mP_lattice->latticeAngle();
 
    double qadiv2 = (m_qx * a * std::cos(xi) + m_qy * a * std::sin(xi)) / 2.0;
    double qbdiv2 = (m_qx * b * std::cos(xialpha) + m_qy * b * std::sin(xialpha)) / 2.0;
    double ampl = Laue(qadiv2, m_N_1) * Laue(qbdiv2, m_N_2);
    double lattice_factor = ampl * ampl / (m_N_1 * m_N_2);
 
    return lattice_factor;
}