CrystalFieldFunction.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/CompositeFunction.h"
#include "MantidAPI/FunctionValues.h"
#include "MantidCurveFitting/EigenFortranDefs.h"
#include "MantidCurveFitting/Functions/CrystalFieldControl.h"
 
#include <unordered_map>
 
namespace Mantid {
namespace CurveFitting {
namespace Functions {
class MANTID_CURVEFITTING_DLL CrystalFieldFunction : public API::IFunction {
public:
  CrystalFieldFunction();
  std::string name() const override { return "CrystalFieldFunction"; }
  const std::string category() const override { return "General"; }
  size_t getNumberDomains() const override;
  std::vector<API::IFunction_sptr> createEquivalentFunctions() const override;
  void function(const API::FunctionDomain &domain, API::FunctionValues &values) const override;
 
  //@ Parameters
 
  void setParameter(size_t, const double &value, bool explicitlySet = true) override;
  void setParameterDescription(size_t, const std::string &description) override;
  double getParameter(size_t i) const override;
  void setParameter(const std::string &name, const double &value, bool explicitlySet = true) override;
  void setParameterDescription(const std::string &name, const std::string &description) override;
  double getParameter(const std::string &name) const override;
  bool hasParameter(const std::string &name) const override;
  size_t nParams() const override;
  size_t parameterIndex(const std::string &name) const override;
  std::string parameterName(size_t i) const override;
  std::string parameterDescription(size_t i) const override;
  bool isExplicitlySet(size_t i) const override;
  double getError(size_t i) const override;
  double getError(const std::string &name) const override;
  void setError(size_t i, double err) override;
  void setError(const std::string &name, double err) override;
 
  size_t getParameterIndex(const API::ParameterReference &ref) const override;
  void setUpForFit() override;
  API::ParameterTie *getTie(size_t i) const override;
  bool ignoreTie(const API::ParameterTie &tie) const override;
  API::IConstraint *getConstraint(size_t i) const override;
 
  size_t nAttributes() const override;
  std::vector<std::string> getAttributeNames() const override;
  Attribute getAttribute(const std::string &name) const override;
  void setAttribute(const std::string &name, const Attribute &) override;
  bool hasAttribute(const std::string &name) const override;
 
 
 
  bool isMultiSite() const;
  bool isMultiSpectrum() const;
  bool hasBackground() const;
  bool hasPeaks() const;
  bool hasPhysProperties() const;
 
  void checkSourceFunction() const;
  void buildTargetFunction() const;
  size_t nSpectra() const;
 
protected:
  void declareParameter(const std::string &name, double initValue = 0, const std::string &description = "") override;
  void setParameterStatus(size_t i, ParameterStatus status) override;
  ParameterStatus getParameterStatus(size_t i) const override;
 
  void buildSourceFunction() const;
  void updateTargetFunction() const;
 
private:
  void buildSingleSite() const;
  void buildMultiSite() const;
  void buildSingleSiteSingleSpectrum() const;
  void buildSingleSiteMultiSpectrum() const;
  void buildMultiSiteSingleSpectrum() const;
  void buildMultiSiteMultiSpectrum() const;
 
  void updateSingleSite() const;
  void updateMultiSite() const;
  void updateSingleSiteSingleSpectrum() const;
  void updateSingleSiteMultiSpectrum() const;
  void updateMultiSiteSingleSpectrum() const;
  void updateMultiSiteMultiSpectrum() const;
 
  API::IFunction_sptr buildSpectrum(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                                    double temperature, double fwhm, size_t i, bool addBackground,
                                    double intensityScaling) const;
  void updateSpectrum(API::IFunction &spectrum, int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                      double temperature, double fwhm, size_t iSpec, size_t iFirst, double intensityScaling) const;
  void calcExcitations(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature,
                       API::FunctionValues &values, double intensityScaling) const;
  API::IFunction_sptr buildPhysprop(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                                    const ComplexFortranMatrix &ham, const std::string &propName) const;
  void updatePhysprop(int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf,
                      const ComplexFortranMatrix &ham, API::IFunction &fun) const;
 
  void setSource(API::IFunction_sptr source) const;
  void checkTargetFunction() const;
  API::CompositeFunction &compositeSource() const;
 
  std::pair<API::IFunction *, std::string> getAttributeReference(const std::string &attName) const;
  void buildAttributeNames() const;
 
  void makeMaps() const;
  void makeMapsSingleSiteSingleSpectrum() const;
  void makeMapsSingleSiteMultiSpectrum() const;
  void makeMapsMultiSiteSingleSpectrum() const;
  void makeMapsMultiSiteMultiSpectrum() const;
  size_t makeMapsForFunction(const IFunction &fun, size_t iFirst, const std::string &prefix) const;
  void cacheSourceParameters() const;
  mutable CrystalFieldControl m_control;
  mutable API::IFunction_sptr m_source;
  mutable API::CompositeFunction_sptr m_target;
  mutable size_t m_nControlParams;
  mutable size_t m_nControlSourceParams;
  mutable bool m_dirtyTarget;
  mutable std::unordered_map<std::string, size_t> m_mapNames2Indices;
  mutable std::vector<std::string> m_mapIndices2Names;
  mutable std::vector<std::string> m_attributeNames;
  mutable std::unordered_map<std::string, API::IFunction_sptr> m_mapPrefixes2PhysProps;
  mutable std::vector<double> m_parameterResetCache;
  mutable std::vector<bool> m_fixResetCache;
};
 
} // namespace Functions
} // namespace CurveFitting
} // namespace Mantid