SetSampleMaterial.cpp

// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 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 +
#include "MantidDataHandling/SetSampleMaterial.h"
#include "MantidAPI/ExperimentInfo.h"
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/Sample.h"
#include "MantidAPI/Workspace.h"
#include "MantidGeometry/Crystal/OrientedLattice.h"
#include "MantidKernel/Atom.h"
#include "MantidKernel/BoundedValidator.h"
#include "MantidKernel/EnabledWhenProperty.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/MandatoryValidator.h"
#include "MantidKernel/Material.h"
#include "MantidKernel/PhysicalConstants.h"

using namespace Mantid::PhysicalConstants;

namespace Mantid::DataHandling {
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SetSampleMaterial)

const std::string SetSampleMaterial::name() const { return "SetSampleMaterial"; }

int SetSampleMaterial::version() const { return (1); }

const std::string SetSampleMaterial::category() const { return "Sample"; }

using namespace Mantid::DataHandling;
using namespace Mantid::API;
using namespace Kernel;

/**
 * Initialize the algorithm
 */
void SetSampleMaterial::init() {
  using namespace Mantid::Kernel;
  declareProperty(std::make_unique<WorkspaceProperty<Workspace>>("InputWorkspace", "", Direction::InOut),
                  "The workspace with which to associate the sample ");
  declareProperty("ChemicalFormula", "", "The chemical formula, see examples in documentation");
  declareProperty("AtomicNumber", 0, "The atomic number");
  declareProperty("MassNumber", 0, "Mass number if ion (use 0 for default mass number)");
  auto mustBePositive = std::make_shared<BoundedValidator<double>>();
  mustBePositive->setLower(0.0);
  declareProperty("SampleNumberDensity", EMPTY_DBL(), mustBePositive,
                  "This number density of the sample in number of "
                  "atoms or formula units per cubic Angstrom will be used instead of "
                  "calculated");
  declareProperty("SampleEffectiveNumberDensity", EMPTY_DBL(), mustBePositive,
                  "Defines the effective number density of the sample, which is "
                  "related to the number density and packing fraction.");
  declareProperty("SamplePackingFraction", EMPTY_DBL(), mustBePositive,
                  "Defines the packing fraction of the sample which can be used "
                  "to calculate the number density and the effective number density");
  declareProperty("ZParameter", EMPTY_DBL(), mustBePositive, "Number of formula units in unit cell");
  declareProperty("UnitCellVolume", EMPTY_DBL(), mustBePositive,
                  "Unit cell volume in Angstoms^3. Will be calculated from the "
                  "OrientedLattice if not supplied.");
  declareProperty("CoherentXSection", EMPTY_DBL(), mustBePositive,
                  "This coherent cross-section for the sample "
                  "material in barns will be used instead of tabulated");
  declareProperty("IncoherentXSection", EMPTY_DBL(), mustBePositive,
                  "This incoherent cross-section for the sample "
                  "material in barns will be used instead of tabulated");
  declareProperty("AttenuationXSection", EMPTY_DBL(), mustBePositive,
                  "This absorption cross-section for the sample "
                  "material in barns will be used instead of tabulated");
  declareProperty("ScatteringXSection", EMPTY_DBL(), mustBePositive,
                  "Optional:  This total scattering cross-section (coherent + "
                  "incoherent) for the sample material in barns will be used "
                  "instead of tabulated");
  const std::vector<std::string> extensions{".DAT"};
  declareProperty(std::make_unique<FileProperty>("AttenuationProfile", "", FileProperty::OptionalLoad, extensions),
                  "The path name of the file containing the attenuation profile");

  declareProperty(std::make_unique<FileProperty>("XRayAttenuationProfile", "", FileProperty::OptionalLoad, extensions),
                  "The path name of the file containing the Xray attenuation profile");

  declareProperty("SampleMassDensity", EMPTY_DBL(), mustBePositive,
                  "Measured mass density in g/cubic cm of the sample "
                  "to be used to calculate the effective number density.");
  declareProperty("SampleMass", EMPTY_DBL(), mustBePositive,
                  "Measured mass in g of the sample. This is used with the SampleVolume "
                  "to calculate the number density.");
  declareProperty("SampleVolume", EMPTY_DBL(), mustBePositive,
                  "Measured volume in gm^3 of the sample. This is used with the SampleMass "
                  "to calculate the number density.");
  const std::vector<std::string> units({"Atoms", "Formula Units"});
  declareProperty("NumberDensityUnit", units.front(), std::make_shared<StringListValidator>(units),
                  "Choose which units SampleNumberDensity referes to.");

  // Perform Group Associations.
  std::string formulaGrp("By Formula or Atomic Number");
  setPropertyGroup("ChemicalFormula", formulaGrp);
  setPropertyGroup("AtomicNumber", formulaGrp);
  setPropertyGroup("MassNumber", formulaGrp);

  std::string densityGrp("Sample Density");
  setPropertyGroup("SampleNumberDensity", densityGrp);
  setPropertyGroup("SampleEffectiveNumberDensity", densityGrp);
  setPropertyGroup("SamplePackingFraction", densityGrp);
  setPropertyGroup("NumberDensityUnit", densityGrp);
  setPropertyGroup("ZParameter", densityGrp);
  setPropertyGroup("UnitCellVolume", densityGrp);
  setPropertyGroup("SampleMassDensity", densityGrp);
  setPropertyGroup("SampleMass", densityGrp);
  setPropertyGroup("SampleVolume", densityGrp);

  std::string specificValuesGrp("Override Cross Section Values");
  setPropertyGroup("CoherentXSection", specificValuesGrp);
  setPropertyGroup("IncoherentXSection", specificValuesGrp);
  setPropertyGroup("AttenuationXSection", specificValuesGrp);
  setPropertyGroup("ScatteringXSection", specificValuesGrp);
  setPropertyGroup("AttenuationProfile", specificValuesGrp);
  setPropertyGroup("XRayAttenuationProfile", specificValuesGrp);

  // Extra property settings
  setPropertySettings("ChemicalFormula",
                      std::make_unique<Kernel::EnabledWhenProperty>("AtomicNumber", Kernel::IS_DEFAULT));
  setPropertySettings("AtomicNumber",
                      std::make_unique<Kernel::EnabledWhenProperty>("ChemicalFormula", Kernel::IS_DEFAULT));
  setPropertySettings("MassNumber",
                      std::make_unique<Kernel::EnabledWhenProperty>("ChemicalFormula", Kernel::IS_DEFAULT));
  setPropertySettings("NumberDensityUnit",
                      std::make_unique<Kernel::EnabledWhenProperty>("SampleNumberDensity", Kernel::IS_NOT_DEFAULT));
}

std::map<std::string, std::string> SetSampleMaterial::validateInputs() {
  params.chemicalSymbol = getPropertyValue("ChemicalFormula");
  params.atomicNumber = getProperty("AtomicNumber");
  params.massNumber = getProperty("MassNumber");
  params.numberDensity = getProperty("SampleNumberDensity");
  params.numberDensityEffective = getProperty("SampleEffectiveNumberDensity");
  params.packingFraction = getProperty("SamplePackingFraction");
  params.zParameter = getProperty("ZParameter");
  params.unitCellVolume = getProperty("UnitCellVolume");
  params.massDensity = getProperty("SampleMassDensity");
  params.mass = getProperty("SampleMass");
  params.volume = getProperty("SampleVolume");
  params.coherentXSection = getProperty("CoherentXSection");
  params.incoherentXSection = getProperty("IncoherentXSection");
  params.attenuationXSection = getProperty("AttenuationXSection");
  params.scatteringXSection = getProperty("ScatteringXSection");
  params.attenuationProfileFileName = getPropertyValue("AttenuationProfile");
  params.xRayAttenuationProfileFileName = getPropertyValue("XRayAttenuationProfile");
  const std::string numberDensityUnit = getProperty("NumberDensityUnit");
  if (numberDensityUnit == "Atoms") {
    params.numberDensityUnit = MaterialBuilder::NumberDensityUnit::Atoms;
  } else {
    params.numberDensityUnit = MaterialBuilder::NumberDensityUnit::FormulaUnits;
  }
  auto result = ReadMaterial::validateInputs(params);

  return result;
}

/**
 * Add the cross sections to the neutron atom if they are not-empty
 * numbers. All values are in barns.
 *
 * @param neutron The neutron to update
 * @param coh_xs Coherent cross section
 * @param inc_xs Incoherent cross section
 * @param abs_xs Absorption cross section
 * @param tot_xs Total scattering cross section
 */
void SetSampleMaterial::fixNeutron(NeutronAtom &neutron, double coh_xs, double inc_xs, double abs_xs, double tot_xs) {
  if (!isEmpty(coh_xs))
    neutron.coh_scatt_xs = coh_xs;
  if (!isEmpty(inc_xs))
    neutron.inc_scatt_xs = inc_xs;
  if (!isEmpty(abs_xs))
    neutron.abs_scatt_xs = abs_xs;
  if (!isEmpty(tot_xs))
    neutron.tot_scatt_xs = tot_xs;
}

/**
 * Execute the algorithm
 */
void SetSampleMaterial::exec() {
  // Get the input workspace
  Workspace_sptr workspace = getProperty("InputWorkspace");
  // an ExperimentInfo object has a sample
  ExperimentInfo_sptr expInfo = std::dynamic_pointer_cast<ExperimentInfo>(workspace);
  if (!expInfo) {
    throw std::runtime_error("InputWorkspace does not have a sample object");
  }

  ReadMaterial reader;
  reader.setMaterialParameters(params);

  // get the scattering information - this will override table values
  // create the material
  auto material = reader.buildMaterial();

  // calculate derived values
  const double bcoh_avg_sq = material->cohScatterLengthSqrd();   // <b>
  const double btot_sq_avg = material->totalScatterLengthSqrd(); // <b^2>
  double normalizedLaue = (btot_sq_avg - bcoh_avg_sq) / bcoh_avg_sq;
  if (btot_sq_avg == bcoh_avg_sq)
    normalizedLaue = 0.;

  // set the material but leave the geometry unchanged
  auto shapeObject = std::shared_ptr<Geometry::IObject>(expInfo->sample().getShape().cloneWithMaterial(*material));
  expInfo->mutableSample().setShape(shapeObject);
  g_log.information() << "Sample number density ";
  if (isEmpty(material->numberDensity())) {
    g_log.information() << "was not specified\n";
  } else {
    g_log.information() << "= " << material->numberDensity() << " atoms/Angstrom^3\n";
  }
  g_log.information() << "Cross sections for wavelength = " << NeutronAtom::ReferenceLambda << " Angstroms\n"
                      << "    Coherent " << material->cohScatterXSection() << " barns\n"
                      << "    Incoherent " << material->incohScatterXSection() << " barns\n"
                      << "    Total " << material->totalScatterXSection() << " barns\n"
                      << "    Absorption " << material->absorbXSection() << " barns\n"
                      << "PDF terms\n"
                      << "    <b_coh>^2 = " << bcoh_avg_sq << "\n"
                      << "    <b_tot^2> = " << btot_sq_avg << "\n"
                      << "    L         = " << normalizedLaue << "\n";

  if (isDefault("SampleNumberDensity") && isDefault("SampleMassDensity")) {
    g_log.information("Unknown value for number density");
  } else {
    const double rho = material->numberDensity();
    double smu = material->totalScatterXSection() * rho;
    double amu = material->absorbXSection(NeutronAtom::ReferenceLambda) * rho;
    g_log.information() << "Anvred LinearScatteringCoef = " << smu << " 1/cm\n"
                        << "Anvred LinearAbsorptionCoef = " << amu << " 1/cm\n";
  }
  // Done!
  progress(1);
}
} // namespace Mantid::DataHandling