IPowderDiffPeakFunction.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2009 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/IFunction1D.h"
#include "MantidAPI/ParamFunction.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include <complex>
 
namespace Mantid {
namespace API {
class MANTID_API_DLL IPowderDiffPeakFunction : public virtual API::ParamFunction, public virtual API::IFunction1D {
public:
  IPowderDiffPeakFunction();
 
  // virtual const std::string name() = 0;
  // virtual const std::string category(){ return "General"; }
 
  virtual double centre() const;
  virtual double height() const;
  virtual double fwhm() const;
  virtual void setHeight(const double h);
  // cppcheck-suppress virtualCallInConstructor
  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);
 
  virtual double getPeakParameter(const std::string &) = 0;
 
  virtual void calculateParameters(bool explicitoutput) const = 0;
 
  virtual void setUnitCellParameterValueChangeFlag(bool changed) { m_cellParamValueChanged = changed; }
 
  virtual bool isPhysical() { return m_parameterValid; }
 
  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 bool hasProfileParameter(std::string paramname);
 
  // void functionLocal(double* out, const double* xValues, const size_t
  // nData)const;
 
  using IFunction1D::function;
  virtual void function(std::vector<double> &out, const std::vector<double> &xValues) const = 0;
 
  virtual double getMaximumValue(const std::vector<double> &xValues, size_t &indexmax) const;
 
protected:
  // virtual void functionLocal(double*, const double*, int&) const = 0;
 
  // virtual void functionLocal(vector<double> &out, const vector<double>
  // &xValues) const = 0;
 
 
  // void functionDerivLocal(Jacobian* out, const double* xValues, const size_t
  // nData) const;
 
  static int s_peakRadius;
 
  mutable double m_centre;
  mutable double m_dcentre;
  mutable double m_fwhm;
 
  mutable bool m_hasNewParameterValue;
  mutable bool m_cellParamValueChanged;
 
  std::vector<std::string> m_sortedProfileParameterNames;
 
  mutable Geometry::UnitCell m_unitCell;
 
  double m_unitCellSize;
 
  mutable bool m_parameterValid;
 
  mutable int mH;
  mutable int mK;
  mutable int mL;
  mutable bool mHKLSet;
 
  size_t LATTICEINDEX;
  size_t HEIGHTINDEX;
};
 
using IPowderDiffPeakFunction_sptr = std::shared_ptr<IPowderDiffPeakFunction>;
 
std::complex<double> MANTID_API_DLL E1(std::complex<double> z);
 
} // namespace API
} // namespace Mantid