ThermalNeutronBk2BkExpConvPVoigt.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2012 ISIS Rutherford Appleton Laboratory UKRI,
//   NScD Oak Ridge National Laboratory, European Spallation Source,
//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#pragma once
 
#include "MantidAPI/IPowderDiffPeakFunction.h"
#include "MantidCurveFitting/DllConfig.h"
 
#include <complex>
 
namespace Mantid {
namespace CurveFitting {
namespace Functions {
 
class MANTID_CURVEFITTING_DLL ThermalNeutronBk2BkExpConvPVoigt : public API::IPowderDiffPeakFunction {
public:
  ThermalNeutronBk2BkExpConvPVoigt();
 
  std::string name() const override { return "ThermalNeutronBk2BkExpConvPVoigt"; }
  const std::string category() const override { return "General"; }
 
  /*
  virtual double centre()const;
 
  virtual double fwhm()const;
  virtual void setHeight(const double h);
  virtual void setPeakRadius(const int& r);
  */
 
  //--------------- ThermalNeutron peak function special
  //---------------------------------------
  // virtual void setMillerIndex(int h, int k, int l);
 
  // virtual void getMillerIndex(int& h, int &k, int &l);
 
  double getPeakParameter(const std::string &) override;
 
  void calculateParameters(bool explicitoutput) const override;
 
  // void functionLocal(vector<double>& out, const vector<double> &xValues)
  // const;
 
  /*
  void setUnitCellParameterValueChangeFlag(bool changed)
  {
    m_cellParamValueChanged = changed;
  }
  */
 
  void setParameter(size_t i, const double &value, bool explicitlySet = true) override;
 
  void setParameter(const std::string &name, const double &value, bool explicitlySet = true) override;
 
  // virtual void setHeight(const double h);
  // virtual double height()const;
 
  using IFunction1D::function;
  void function(std::vector<double> &out, const std::vector<double> &xValues) const override;
 
  void function1D(double *out, const double *xValues, const size_t nData) const override;
 
private:
  //----- Overwrite IFunction ------------------------------------------------
  void functionLocal(double *out, const double *xValues, const size_t nData) const;
  virtual void functionDerivLocal(API::Jacobian *out, const double *xValues, const size_t nData);
  void functionDeriv(const API::FunctionDomain &domain, API::Jacobian &jacobian) override;
 
  void init() override;
 
  static int s_peakRadius;
 
  //--------  Private Functions -----------------------------------
  void calHandEta(double sigma2, double gamma, double &H, double &eta) const;
 
  double calPeakCenter() const;
 
  double calOmega(const double x, const double eta, const double N, const double alpha, const double beta,
                  const double H, const double sigma2, const double invert_sqrt2sigma,
                  const bool explicitoutput = false) const;
 
  /*
  virtual void setCentre(const double c);
  virtual void setFwhm(const double w);
  */
 
  //------------------------------------------  Variables
  //--------------------------------------
 
  mutable double m_Alpha;
  mutable double m_Beta;
  mutable double m_Sigma2;
  mutable double m_Gamma;
 
  // mutable double m_fwhm;
 
  // mutable double m_centre;
  // mutable double m_dcentre;
 
  mutable double m_eta;
  mutable double m_N;
 
 
  //-----------  For Parallelization -----------------------------------------
  void interruption_point() const;
  mutable bool m_cancel;
  mutable bool m_parallelException;
  mutable bool m_dspaceCalculated;
 
  // mutable bool m_newValueSet;
};
 
using ThermalNeutronBk2BkExpConvPVoigt_sptr = std::shared_ptr<ThermalNeutronBk2BkExpConvPVoigt>;
 
//--- Public inline function --------------------------------------------------
 
// std::complex<double> E1X(std::complex<double> z);
 
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid