CrystalFieldMultiSpectrum.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2007 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/FunctionGenerator.h"
#include "MantidAPI/FunctionValues.h"
#include "MantidCurveFitting/DllConfig.h"
#include "MantidCurveFitting/EigenFortranDefs.h"
 
namespace Mantid {
namespace CurveFitting {
namespace Functions {
class MANTID_CURVEFITTING_DLL CrystalFieldMultiSpectrum : public API::FunctionGenerator {
public:
  CrystalFieldMultiSpectrum();
 
  void init() override;
  std::string name() const override { return "CrystalFieldMultiSpectrum"; }
  size_t getNumberDomains() const override;
  void setAttribute(const std::string &name, const Attribute &) override;
  std::vector<API::IFunction_sptr> createEquivalentFunctions() const override;
  void buildTargetFunction() const override;
  enum PhysicalProperty {
    HeatCapacity = 1,   
    Susceptibility = 2, 
    Magnetisation = 3,  
    MagneticMoment = 4  
  };
 
protected:
  void updateTargetFunction() const override;
 
private:
  API::IFunction_sptr buildSpectrum(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                                    double temperature, double fwhm, size_t i) const;
  API::IFunction_sptr buildPhysprop(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                                    const ComplexFortranMatrix &ham, double temperature, size_t iSpec) const;
  void updateSpectrum(API::IFunction &spectrum, int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                      const ComplexFortranMatrix &ham, double temperature, double fwhm, size_t i) const;
  void calcExcitations(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature,
                       API::FunctionValues &values, size_t iSpec) const;
  mutable std::vector<size_t> m_nPeaks;
  mutable std::vector<int> m_physprops;
  mutable std::vector<std::vector<double>> m_fwhmX;
  mutable std::vector<std::vector<double>> m_fwhmY;
  mutable std::vector<double> m_temperatures;
  mutable std::vector<double> m_FWHMs;
};
 
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid