IPeakShape.h

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//  ************************************************************************************************
//
//  BornAgain: simulate and fit reflection and scattering
//
//! @file      Sample/Correlations/IPeakShape.h
//! @brief     Defines the interface IPeakShape and subclasses.
//!
//! @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)
//
//  ************************************************************************************************
 
#ifndef USER_API
#ifndef BORNAGAIN_SAMPLE_CORRELATIONS_IPEAKSHAPE_H
#define BORNAGAIN_SAMPLE_CORRELATIONS_IPEAKSHAPE_H
 
#include "Base/Types/ICloneable.h"
#include "Param/Node/INode.h"
#include <heinz/Vectors3D.h>
 
//! Abstract base class class that defines the peak shape of a Bragg peak.
 
class IPeakShape : public ICloneable, public INode {
public:
    IPeakShape() = default;
    IPeakShape(const std::vector<double>& PValues);
 
    ~IPeakShape() override;
 
    IPeakShape* clone() const override = 0;
 
    //! Peak shape at q from a reciprocal lattice point at q_lattice_point
    virtual double peakDistribution(R3 q, R3 q_lattice_point) const = 0;
 
    //! Indicates if the peak shape encodes angular disorder, in which case all peaks in a
    //! spherical shell are needed
    virtual bool angularDisorder() const { return false; }
};
 
//! Class that implements an isotropic Gaussian peak shape of a Bragg peak.
 
class IsotropicGaussPeakShape : public IPeakShape {
public:
    IsotropicGaussPeakShape(double max_intensity, double domainsize);
    ~IsotropicGaussPeakShape() override;
 
    IsotropicGaussPeakShape* clone() const override;
    std::string className() const final { return "IsotropicGaussPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"DomainSize", "nm", "domain size", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
private:
    double peakDistribution(R3 q) const;
    double m_max_intensity;
    double m_domainsize;
};
 
//! An isotropic Lorentzian peak shape of a Bragg peak.
 
class IsotropicLorentzPeakShape : public IPeakShape {
public:
    IsotropicLorentzPeakShape(double max_intensity, double domainsize);
    ~IsotropicLorentzPeakShape() override;
 
    IsotropicLorentzPeakShape* clone() const override;
    std::string className() const final { return "IsotropicLorentzPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"DomainSize", "nm", "domain size", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
private:
    double peakDistribution(R3 q) const;
    double m_max_intensity;
    double m_domainsize;
};
 
//! A peak shape that is Gaussian in the radial direction and
//! uses the Mises-Fisher distribution in the angular direction.
 
class GaussFisherPeakShape : public IPeakShape {
public:
    GaussFisherPeakShape(double max_intensity, double radial_size, double kappa);
    ~GaussFisherPeakShape() override;
 
    GaussFisherPeakShape* clone() const override;
    std::string className() const final { return "GaussFisherPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"DomainSize", "nm", "domain size", 0, +INF, -1},
                {"Kappa", "", "?", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
    bool angularDisorder() const override { return true; }
 
private:
    double m_max_intensity;
    double m_radial_size;
    double m_kappa;
};
 
//! A peak shape that is Lorentzian in the radial direction and uses the
//! Mises-Fisher distribution in the angular direction.
 
class LorentzFisherPeakShape : public IPeakShape {
public:
    LorentzFisherPeakShape(double max_intensity, double radial_size, double kappa);
    ~LorentzFisherPeakShape() override;
 
    LorentzFisherPeakShape* clone() const override;
    std::string className() const final { return "LorentzFisherPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"DomainSize", "nm", "domain size", 0, +INF, -1},
                {"Kappa", "", "?", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
    bool angularDisorder() const override { return true; }
 
private:
    double m_max_intensity;
    double m_radial_size;
    double m_kappa;
};
 
//! A peak shape that is Gaussian in the radial direction and a convolution of a
//! Mises-Fisher distribution with a Mises distribution on the two-sphere.
 
class MisesFisherGaussPeakShape : public IPeakShape {
public:
    MisesFisherGaussPeakShape(double max_intensity, double radial_size, R3 zenith, double kappa_1,
                              double kappa_2);
    ~MisesFisherGaussPeakShape() override;
 
    MisesFisherGaussPeakShape* clone() const override;
    std::string className() const final { return "MisesFisherGaussPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"Radial Size", "nm", "radial size", 0, +INF, -1},
                {"Kappa1", "", "?", 0, +INF, -1},
                {"Kappa2", "", "?", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
    bool angularDisorder() const override { return true; }
 
private:
    double m_max_intensity;
    double m_radial_size;
    R3 m_zenith;
    double m_kappa_1, m_kappa_2;
};
 
//! A peak shape that is a convolution of a Mises-Fisher distribution with a 3d Gaussian.
 
class MisesGaussPeakShape : public IPeakShape {
public:
    MisesGaussPeakShape(double max_intensity, double radial_size, R3 zenith, double kappa);
    ~MisesGaussPeakShape() override;
 
    MisesGaussPeakShape* clone() const override;
    std::string className() const final { return "MisesGaussPeakShape"; }
    std::vector<ParaMeta> parDefs() const final
    {
        return {{"MaxIntensity", "", "maximum intensity", 0, +INF, -1},
                {"Radial Size", "nm", "radial size", 0, +INF, -1},
                {"Kappa", "", "?", 0, +INF, -1}};
    }
 
    double peakDistribution(R3 q, R3 q_lattice_point) const override;
 
    bool angularDisorder() const override { return true; }
 
private:
    double m_max_intensity;
    double m_radial_size;
    R3 m_zenith;
    double m_kappa;
};
 
#endif // BORNAGAIN_SAMPLE_CORRELATIONS_IPEAKSHAPE_H
#endif // USER_API