ReadMaterial.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 "MantidDataHandling/DllConfig.h"
#include "MantidKernel/EmptyValues.h"
#include "MantidKernel/MaterialBuilder.h"
#include <map>
namespace Mantid {
namespace Kernel {
class Material;
}
namespace DataHandling {
using ValidationErrors = std::map<std::string, std::string>;
 
class MANTID_DATAHANDLING_DLL ReadMaterial {
public:
  struct MaterialParameters {
    std::string chemicalSymbol = "";
    int atomicNumber = 0;
    int massNumber = 0;
    double numberDensity = EMPTY_DBL();
    double numberDensityEffective = EMPTY_DBL();
    double packingFraction = EMPTY_DBL();
    double zParameter = EMPTY_DBL();
    double unitCellVolume = EMPTY_DBL();
    double massDensity = EMPTY_DBL();
    double mass = EMPTY_DBL();
    double volume = EMPTY_DBL();
    double coherentXSection = EMPTY_DBL();
    double incoherentXSection = EMPTY_DBL();
    double attenuationXSection = EMPTY_DBL();
    double scatteringXSection = EMPTY_DBL();
    std::string attenuationProfileFileName = "";
    std::string xRayAttenuationProfileFileName = "";
    Kernel::MaterialBuilder::NumberDensityUnit numberDensityUnit = Kernel::MaterialBuilder::NumberDensityUnit::Atoms;
  };
  static ValidationErrors validateInputs(const MaterialParameters &params);
  void setMaterialParameters(const MaterialParameters &params);
  std::unique_ptr<Kernel::Material> buildMaterial();
 
private:
  Kernel::MaterialBuilder builder;
 
  void setMaterial(const std::string &chemicalSymbol, const int atomicNumber, const int massNumber);
 
  void setNumberDensity(const double rho_m, const double rho, const double rho_eff, const double pFrac,
                        const Kernel::MaterialBuilder::NumberDensityUnit rhoUnit, const double zParameter,
                        const double unitCellVolume);
  void setScatteringInfo(double coherentXSection, double incoherentXSection, double attenuationXSection,
                         double scatteringXSection, std::string attenuationProfileFileName,
                         std::string xRayAttenuationProfileFileName);
 
  static bool isEmpty(const double toCheck);
};
} // namespace DataHandling
} // namespace Mantid