Material.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
 
//------------------------------------------------------------------------------
// Includes
//------------------------------------------------------------------------------
#include "MantidKernel/AttenuationProfile.h"
#include "MantidKernel/NeutronAtom.h"
#include "MantidKernel/PhysicalConstants.h"
#include <memory>
#include <optional>
#include <string>
#include <vector>
 
// Forward Declares
namespace Mantid::Nexus {
class File;
}
 
namespace Mantid {
 
namespace PhysicalConstants {
class Atom;
}
 
namespace Kernel {
 
class AttenuationProfile;
 
class MANTID_KERNEL_DLL Material final {
public:
  struct FormulaUnit final {
    std::shared_ptr<PhysicalConstants::Atom> atom;
    double multiplicity;
    FormulaUnit(std::shared_ptr<PhysicalConstants::Atom> atom, const double multiplicity);
    FormulaUnit(const PhysicalConstants::Atom &atom, const double multiplicity);
  };
 
  using ChemicalFormula = std::vector<FormulaUnit>;
 
  static ChemicalFormula parseChemicalFormula(const std::string &chemicalSymbol);
 
  Material();
 
  explicit Material(std::string name, const ChemicalFormula &formula, const double numberDensity,
                    const double packingFraction = 1, const double temperature = 300,
                    const double pressure = PhysicalConstants::StandardAtmosphere);
  explicit Material(std::string name, const PhysicalConstants::NeutronAtom &atom, const double numberDensity,
                    const double packingFraction = 1, const double temperature = 300,
                    const double pressure = PhysicalConstants::StandardAtmosphere);
  virtual ~Material() = default;
 
  void setAttenuationProfile(AttenuationProfile attenuationOverride);
  void setXRayAttenuationProfile(AttenuationProfile attenuationProfile);
 
  const std::string &name() const;
  const Material::ChemicalFormula &chemicalFormula() const;
 
  double numberDensity() const;
  double numberDensityEffective() const;
  double packingFraction() const;
  double totalAtoms() const;
  double temperature() const;
  double pressure() const;
  double cohScatterXSection() const;
  double incohScatterXSection() const;
  double totalScatterXSection() const;
  double absorbXSection(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double attenuationCoefficient(const double lambda) const;
  double attenuation(const double distance,
                     const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double xRayAttenuation(const double distance, const double energy) const;
 
  double linearAbsorpCoef(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  std::vector<double> linearAbsorpCoef(std::vector<double>::const_iterator lambdaBegin,
                                       std::vector<double>::const_iterator lambdaEnd) const;
 
  double cohScatterLength(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double incohScatterLength(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double totalScatterLength(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  double cohScatterLengthReal(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double cohScatterLengthImg(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double incohScatterLengthReal(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
  double incohScatterLengthImg(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  double cohScatterLengthSqrd(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  double incohScatterLengthSqrd(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  double totalScatterLengthSqrd(const double lambda = PhysicalConstants::NeutronAtom::ReferenceLambda) const;
 
  void saveNexus(Nexus::File *file, const std::string &group) const;
  void loadNexus(Nexus::File *file, const std::string &group);
 
  bool hasValidXRayAttenuationProfile();
 
private:
  void countAtoms();
  void calculateLinearAbsorpXSectionByWL();
  void calculateTotalScatterXSection();
 
  std::string m_name;
  ChemicalFormula m_chemicalFormula;
  double m_atomTotal;
  double m_numberDensity;
  double m_packingFraction;
  double m_temperature;
  double m_pressure;
  double m_linearAbsorpXSectionByWL;
  double m_totalScatterXSection;
 
  std::optional<AttenuationProfile> m_attenuationOverride;
  std::optional<AttenuationProfile> m_xRayAttenuationProfile;
};
 
using Material_sptr = std::shared_ptr<Material>;
using Material_const_sptr = std::shared_ptr<const Material>;
} // namespace Kernel
} // namespace Mantid