Q1DWeighted.cpp

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// 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 "MantidAlgorithms/Q1DWeighted.h"
#include "MantidAPI/Axis.h"
#include "MantidAPI/HistogramValidator.h"
#include "MantidAPI/ITableWorkspace.h"
#include "MantidAPI/InstrumentValidator.h"
#include "MantidAPI/Run.h"
#include "MantidAPI/SpectrumInfo.h"
#include "MantidAPI/TableRow.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidAPI/WorkspaceGroup.h"
#include "MantidAPI/WorkspaceUnitValidator.h"
#include "MantidAlgorithms/GravitySANSHelper.h"
#include "MantidDataObjects/Histogram1D.h"
#include "MantidGeometry/Instrument.h"
#include "MantidGeometry/Instrument/ReferenceFrame.h"
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/BoundedValidator.h"
#include "MantidKernel/CompositeValidator.h"
#include "MantidKernel/PhysicalConstants.h"
#include "MantidKernel/RebinParamsValidator.h"
#include "MantidKernel/UnitConversion.h"
#include "MantidKernel/UnitFactory.h"
#include "MantidKernel/VectorHelper.h"
 
#include <boost/algorithm/string/classification.hpp>
#include <boost/algorithm/string/split.hpp>
 
#include <algorithm>
 
constexpr double deg2rad = M_PI / 180.0;
 
namespace Mantid::Algorithms {
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(Q1DWeighted)
 
using namespace Kernel;
using namespace API;
using namespace Geometry;
using namespace DataObjects;
 
void Q1DWeighted::init() {
  auto wsValidator = std::make_shared<CompositeValidator>(CompositeRelation::OR);
  auto monoValidator = std::make_shared<CompositeValidator>(CompositeRelation::AND);
  auto monoUnitValidator = std::make_shared<CompositeValidator>(CompositeRelation::OR);
  auto tofValidator = std::make_shared<CompositeValidator>(CompositeRelation::AND);
 
  monoUnitValidator->add<WorkspaceUnitValidator>("Label"); // case for D16 omega scan, which has unit "Omega scan"
  monoUnitValidator->add<WorkspaceUnitValidator>("Empty"); // case for kinetic data
 
  monoValidator->add(monoUnitValidator);
  monoValidator->add<HistogramValidator>(false);
  monoValidator->add<InstrumentValidator>();
 
  tofValidator->add<WorkspaceUnitValidator>("Wavelength");
  tofValidator->add<HistogramValidator>(true);
  tofValidator->add<InstrumentValidator>();
 
  wsValidator->add(monoValidator);
  wsValidator->add(tofValidator);
 
  declareProperty(std::make_unique<WorkspaceProperty<>>("InputWorkspace", "", Direction::Input, wsValidator),
                  "Input workspace containing the SANS 2D data");
  declareProperty(std::make_unique<WorkspaceProperty<>>("OutputWorkspace", "", Direction::Output),
                  "Workspace that will contain the I(Q) data");
  declareProperty(std::make_unique<ArrayProperty<double>>("OutputBinning", std::make_shared<RebinParamsValidator>()),
                  "The new bin boundaries in the form: :math:`x_1,\\Delta x_1,x_2,\\Delta "
                  "x_2,\\dots,x_n`");
 
  auto positiveInt = std::make_shared<BoundedValidator<int>>();
  positiveInt->setLower(0);
  auto positiveDouble = std::make_shared<BoundedValidator<double>>();
  positiveDouble->setLower(0);
 
  declareProperty("NPixelDivision", 1, positiveInt,
                  "Number of sub-pixels used for each detector pixel in each "
                  "direction.The total number of sub-pixels will be "
                  "NPixelDivision*NPixelDivision.");
 
  // Wedge properties
  declareProperty("NumberOfWedges", 2, positiveInt, "Number of wedges to calculate.");
  declareProperty("WedgeAngle", 30.0, positiveDouble, "Opening angle of the wedge, in degrees.");
  declareProperty("WedgeOffset", 0.0, positiveDouble, "Wedge offset relative to the horizontal axis, in degrees.");
  declareProperty(std::make_unique<WorkspaceProperty<WorkspaceGroup>>("WedgeWorkspace", "", Direction::Output,
                                                                      PropertyMode::Optional),
                  "Name for the WorkspaceGroup containing the wedge I(q) distributions.");
 
  declareProperty("PixelSizeX", 5.15, positiveDouble, "Pixel size in the X direction (mm).");
  declareProperty("PixelSizeY", 5.15, positiveDouble, "Pixel size in the Y direction (mm).");
  declareProperty("ErrorWeighting", false, "Choose whether each pixel contribution will be weighted by 1/error^2.");
 
  declareProperty("AsymmetricWedges", false, "Choose to produce the results for asymmetric wedges.");
 
  declareProperty("AccountForGravity", false, "Take the nominal gravity drop into account.");
 
  declareProperty(
      std::make_unique<WorkspaceProperty<ITableWorkspace>>("ShapeTable", "", Direction::Input, PropertyMode::Optional),
      "Table workspace containing the shapes (sectors only) drawn in the "
      "instrument viewer; if specified, the wedges properties defined above "
      "are not taken into account.");
}
 
void Q1DWeighted::exec() {
  MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
  bootstrap(inputWS);
  calculate(inputWS);
  finalize(inputWS);
}
 
void Q1DWeighted::bootstrap(const MatrixWorkspace_const_sptr &inputWS) {
  // Get pixel size and pixel sub-division
  m_pixelSizeX = getProperty("PixelSizeX");
  m_pixelSizeY = getProperty("PixelSizeY");
  m_pixelSizeX /= 1000.;
  m_pixelSizeY /= 1000.;
  m_nSubPixels = getProperty("NPixelDivision");
 
  // Get weighting option
  m_errorWeighting = getProperty("ErrorWeighting");
 
  // Get gravity flag
  m_correctGravity = getProperty("AccountForGravity");
 
  // Calculate the output binning
  const std::vector<double> binParams = getProperty("OutputBinning");
 
  m_nQ = static_cast<size_t>(VectorHelper::createAxisFromRebinParams(binParams, m_qBinEdges)) - 1;
 
  m_isMonochromatic = inputWS->getAxis(0)->unit()->unitID() != "Wavelength";
  // number of spectra in the input
  m_nSpec = inputWS->getNumberHistograms();
 
  // get the number of wavelength bins / samples in the input, note that the input is a histogram
  m_nBins = inputWS->readY(0).size();
 
  m_wedgesParameters = std::vector<Q1DWeighted::Wedge>();
 
  m_asymmWedges = getProperty("AsymmetricWedges");
 
  if (isDefault("ShapeTable")) {
    const int wedges = getProperty("NumberOfWedges");
    m_nWedges = static_cast<size_t>(wedges);
 
    // Get wedge properties
    const double wedgeOffset = getProperty("WedgeOffset");
    const double wedgeAngle = getProperty("WedgeAngle");
 
    // Define wedges parameters in a general way
    for (size_t iw = 0; iw < m_nWedges; ++iw) {
      double innerRadius = 0.;
 
      // Negative outer radius is taken as a convention for infinity
      double outerRadius = -1.;
      double centerX = 0.;
      double centerY = 0.;
      double angleRange = wedgeAngle * deg2rad;
      double midAngle = M_PI * static_cast<double>(iw) / static_cast<double>(m_nWedges);
      if (m_asymmWedges)
        midAngle *= 2;
      midAngle += wedgeOffset * deg2rad;
 
      m_wedgesParameters.push_back(
          Q1DWeighted::Wedge(innerRadius, outerRadius, centerX, centerY, midAngle, angleRange));
    }
  } else {
    g_log.warning("This option is still in active development and might be "
                  "subject to changes in the next version.");
    getTableShapes();
    m_nWedges = m_wedgesParameters.size();
  }
 
  // we store everything in 3D arrays
  // index 1 : is for the wedges + the one for the full integration, if there are no wedges, the 1st dimension will be 1
  // index 2 : will iterate over lambda bins / over samples if monochromatic
  // index 3 : will iterate over Q bins
  // we want to do this, since we want to average the I(Q) in each lambda bin then average all the I(Q)s together (in
  // the case of TOF)
  m_intensities = std::vector<std::vector<std::vector<double>>>(
      m_nWedges + 1, std::vector<std::vector<double>>(m_nBins, std::vector<double>(m_nQ, 0.0)));
  m_errors = m_intensities;
  m_normalisation = m_intensities;
}
 
void Q1DWeighted::getTableShapes() {
  ITableWorkspace_sptr shapeWs = getProperty("ShapeTable");
  size_t rowCount = shapeWs->rowCount();
 
  std::map<std::string, std::vector<double>> viewportParams;
 
  // by convention, the last row is supposed to be the viewport
  getViewportParams(shapeWs->String(rowCount - 1, 1), viewportParams);
 
  for (size_t i = 0; i < rowCount - 1; ++i) {
    std::map<std::string, std::vector<std::string>> paramMap;
    std::vector<std::string> splitParams;
    boost::algorithm::split(splitParams, shapeWs->String(i, 1), boost::algorithm::is_any_of("\n"));
    std::vector<std::string> params;
    for (std::string val : splitParams) {
      if (val.empty())
        continue;
      boost::algorithm::split(params, val, boost::algorithm::is_any_of("\t"));
 
      // NB : the first value of the vector also is the key, and is not a meaningful value
      paramMap[params[0]] = params;
    }
    if (paramMap["Type"][1] == "sector")
      getWedgeParams(paramMap["Parameters"], viewportParams);
    else
      g_log.information() << "Shape " << i + 1 << " is of type " << paramMap["Type"][1]
                          << " which is not supported. This shape is ignored." << std::endl;
  }
 
  std::sort(m_wedgesParameters.begin(), m_wedgesParameters.end(),
            [](const Q1DWeighted::Wedge &wedgeA, const Q1DWeighted::Wedge &wedgeB) {
              return wedgeA.angleMiddle < wedgeB.angleMiddle;
            });
 
  checkIfSuperposedWedges();
}
 
void Q1DWeighted::getViewportParams(const std::string &viewport,
                                    std::map<std::string, std::vector<double>> &viewportParams) {
 
  std::vector<std::string> params;
  boost::algorithm::split(params, viewport, boost::algorithm::is_any_of("\t, \n"));
 
  if (params[0] != "Translation") {
    g_log.error(
        "No viewport found in the shape table. Please provide a table using shapes drawn in the Full3D projection.");
  }
 
  // Translation
  viewportParams[params[0]] = std::vector<double>(2);
  viewportParams[params[0]][0] = std::stod(params[1]);
  viewportParams[params[0]][1] = std::stod(params[2]);
 
  // Zoom
  viewportParams[params[3]] = std::vector<double>(1);
  viewportParams[params[3]][0] = std::stod(params[4]);
 
  // Rotation quaternion
  viewportParams[params[5]] = std::vector<double>(4);
  viewportParams[params[5]][0] = std::stod(params[6]);
  viewportParams[params[5]][1] = std::stod(params[7]);
  viewportParams[params[5]][2] = std::stod(params[8]);
  viewportParams[params[5]][3] = std::stod(params[9]);
 
  double epsilon = 1e-10;
 
  if (std::fabs(viewportParams["Rotation"][0]) > epsilon || std::fabs(viewportParams["Rotation"][1]) > epsilon ||
      std::fabs(viewportParams["Rotation"][3]) > epsilon || std::fabs(viewportParams["Rotation"][2] - 1) > epsilon) {
    g_log.warning("The shapes were created using a rotated viewport not using Z- projection, which is not supported. "
                  "Results are likely to be erroneous. Consider freezing the rotation in the instrument viewer.");
  }
}
 
void Q1DWeighted::getWedgeParams(const std::vector<std::string> &params,
                                 const std::map<std::string, std::vector<double>> &viewport) {
  double zoom = viewport.at("Zoom")[0];
 
  double innerRadius = std::stod(params[1]) / zoom;
  double outerRadius = std::stod(params[2]) / zoom;
 
  double startAngle = std::stod(params[3]);
  double endAngle = std::stod(params[4]);
 
  double centerAngle = (startAngle + endAngle) / 2;
  if (endAngle < startAngle)
    centerAngle = std::fmod(centerAngle + M_PI, 2 * M_PI);
 
  double angleRange = std::fmod(endAngle - startAngle, 2 * M_PI);
  angleRange = angleRange >= 0 ? angleRange : angleRange + 2 * M_PI;
 
  // since the viewport was in Z-, the axis are inverted so we have to take the symmetry of the angle
  centerAngle = std::fmod(3 * M_PI - centerAngle, 2 * M_PI);
 
  double xOffset = viewport.at("Translation")[0];
  double yOffset = viewport.at("Translation")[1];
 
  double centerX = -(std::stod(params[5]) - xOffset) / zoom;
  double centerY = (std::stod(params[6]) - yOffset) / zoom;
 
  Q1DWeighted::Wedge wedge = Q1DWeighted::Wedge(innerRadius, outerRadius, centerX, centerY, centerAngle, angleRange);
 
  if (m_asymmWedges || !checkIfSymetricalWedge(wedge)) {
    m_wedgesParameters.push_back(wedge);
  }
}
 
bool Q1DWeighted::checkIfSymetricalWedge(Q1DWeighted::Wedge &wedge) {
  return std::any_of(m_wedgesParameters.cbegin(), m_wedgesParameters.cend(),
                     [&wedge](const auto &params) { return wedge.isSymmetric(params); });
}
 
void Q1DWeighted::checkIfSuperposedWedges() {
  for (size_t i = 0; i < m_wedgesParameters.size() - 1; ++i) {
    if (m_wedgesParameters[i].angleMiddle == m_wedgesParameters[i + 1].angleMiddle) {
      g_log.warning() << "Two of the given wedges are superposed, at " << m_wedgesParameters[i].angleMiddle / deg2rad
                      << " degrees." << std::endl;
      ;
    }
  }
}
 
void Q1DWeighted::calculate(const MatrixWorkspace_const_sptr &inputWS) {
  // Set up the progress
  Progress progress(this, 0.0, 1.0, m_nSpec * m_nBins);
 
  const auto &spectrumInfo = inputWS->spectrumInfo();
  const V3D sourcePos = spectrumInfo.sourcePosition();
  const V3D samplePos = spectrumInfo.samplePosition();
  // Beam line axis, to compute scattering angle
  const V3D beamLine = samplePos - sourcePos;
 
  const auto up = inputWS->getInstrument()->getReferenceFrame()->vecPointingUp();
  double monoWavelength = 0;
  if (m_isMonochromatic) {
    if (inputWS->run().hasProperty("wavelength")) {
      monoWavelength = inputWS->run().getPropertyAsSingleValue("wavelength");
    } else
      throw std::runtime_error("Could not find wavelength in the sample logs.");
  }
 
  PARALLEL_FOR_IF(Kernel::threadSafe(*inputWS))
  // first we loop over spectra
  for (int index = 0; index < static_cast<int>(m_nSpec); ++index) {
    PARALLEL_START_INTERRUPT_REGION
    const auto i = static_cast<size_t>(index);
    // skip spectra with no detectors, monitors or masked spectra
    if (!spectrumInfo.hasDetectors(i) || spectrumInfo.isMonitor(i) || spectrumInfo.isMasked(i)) {
      continue;
    }
 
    // store masked bins
    std::vector<size_t> maskedBins;
    // check if we have masked bins
    if (inputWS->hasMaskedBins(i)) {
      maskedBins = inputWS->maskedBinsIndices(i);
    }
 
    // get readonly references to the input data
    const auto &XIn = inputWS->x(i);
    const auto &YIn = inputWS->y(i);
    const auto &EIn = inputWS->e(i);
 
    // get the position of the pixel wrt sample (normally 0,0,0).
    const V3D pos = spectrumInfo.position(i) - samplePos;
 
    // prepare a gravity helper, this is much faster than calculating
    // on-the-fly, see the caching in the helper
    GravitySANSHelper gravityHelper(spectrumInfo, i, 0.0);
 
    // loop over bins
    for (size_t j = 0; j < m_nBins; ++j) {
 
      // skip if the bin is masked
      if (std::binary_search(maskedBins.cbegin(), maskedBins.cend(), j)) {
        continue;
      }
 
      const double wavelength = m_isMonochromatic ? monoWavelength : (XIn[j] + XIn[j + 1]) / 2.;
 
      V3D correction;
      if (m_correctGravity) {
        correction = up * gravityHelper.gravitationalDrop(wavelength);
      }
 
      // Each pixel might be sub-divided in the number of pixels given as
      // input parameter (NPixelDivision x NPixelDivision)
      for (int isub = 0; isub < m_nSubPixels * m_nSubPixels; ++isub) {
 
        // Find the position offset for this sub-pixel in real space
        const double subY = m_pixelSizeY * ((isub % m_nSubPixels) - (m_nSubPixels - 1.0) / 2.0) / m_nSubPixels;
        const double subX = m_pixelSizeX *
                            (floor(static_cast<double>(isub) / m_nSubPixels) - (m_nSubPixels - 1.0) * 0.5) /
                            m_nSubPixels;
 
        // calculate Q
        const V3D position = pos - V3D(subX, subY, 0.0) + correction;
        const double sinTheta = sin(0.5 * position.angle(beamLine));
        const double q = 4.0 * M_PI * sinTheta / wavelength;
 
        if (q < m_qBinEdges.front() || q > m_qBinEdges.back()) {
          continue;
        }
 
        // after check above, no need to wrap this in try catch
        const size_t k = VectorHelper::indexOfValueFromEdges(m_qBinEdges, q);
 
        double w = 1.0;
        if (m_errorWeighting) {
          // When using the error as weight we have:
          //    w_i = 1/s_i^2   where s_i is the uncertainty on the ith
          //    pixel.
          //
          //    I(q_i) = (sum over i of I_i * w_i) / (sum over i of w_i)
          //       where all pixels i contribute to the q_i bin, and I_i is
          //       the intensity in the ith pixel.
          //
          //    delta I(q_i) = 1/sqrt( (sum over i of w_i) )  using simple
          //    error propagation.
          double err = 1.0;
          if (EIn[j] > 0)
            err = EIn[j];
          w /= m_nSubPixels * m_nSubPixels * err * err;
        }
        PARALLEL_CRITICAL(iqnorm) {
          // Fill in the data for full azimuthal integral
          m_intensities[0][j][k] += YIn[j] * w;
          m_errors[0][j][k] += w * w * EIn[j] * EIn[j];
          m_normalisation[0][j][k] += w;
        }
 
        for (size_t iw = 0; iw < m_nWedges; ++iw) {
 
          Q1DWeighted::Wedge wedge = m_wedgesParameters[iw];
          double centerAngle = wedge.angleMiddle;
          const V3D subPix = V3D(position.X(), position.Y(), 0.0);
          const V3D center = V3D(wedge.centerX, wedge.centerY, 0);
          double angle = std::fabs((subPix - center).angle(V3D(cos(centerAngle), sin(centerAngle), 0.0)));
 
          // checks that the pixel is within the angular range or, if the
          // integration is symmetrical, within the angular range + PI
          bool isWithinAngularRange =
              angle < wedge.angleRange * 0.5 || (!m_asymmWedges && std::fabs(M_PI - angle) < wedge.angleRange * 0.5);
 
          bool isWithinRadii = subPix.distance(center) > wedge.innerRadius &&
                               (wedge.outerRadius <= 0 || subPix.distance(center) <= wedge.outerRadius);
 
          if (isWithinAngularRange && isWithinRadii) {
            PARALLEL_CRITICAL(iqnorm_wedges) {
              // first index 0 is the full azimuth, need to offset+1
              m_intensities[iw + 1][j][k] += YIn[j] * w;
              m_errors[iw + 1][j][k] += w * w * EIn[j] * EIn[j];
              m_normalisation[iw + 1][j][k] += w;
            }
          }
        }
      }
      progress.report("Computing I(Q)");
    }
    PARALLEL_END_INTERRUPT_REGION
  }
  PARALLEL_CHECK_INTERRUPT_REGION
}
 
void Q1DWeighted::finalize(const MatrixWorkspace_const_sptr &inputWS) {
  const size_t nSpectra = m_isMonochromatic ? m_nBins : 1;
  MatrixWorkspace_sptr outputWS = createOutputWorkspace(inputWS, m_nQ, m_qBinEdges, nSpectra);
  setProperty("OutputWorkspace", outputWS);
 
  // Create workspace group that holds output workspaces for wedges
  auto wsgroup = std::make_shared<WorkspaceGroup>();
  if (m_nWedges != 0) {
    // Create wedge workspaces
    for (size_t iw = 0; iw < m_nWedges; ++iw) {
      MatrixWorkspace_sptr wedgeWs = createOutputWorkspace(inputWS, m_nQ, m_qBinEdges, nSpectra);
      wedgeWs->mutableRun().addProperty("wedge_angle", m_wedgesParameters[iw].angleMiddle / deg2rad, "degrees", true);
      wsgroup->addWorkspace(wedgeWs);
    }
    // set the output property
    std::string outputWSGroupName = getPropertyValue("WedgeWorkspace");
    if (outputWSGroupName.empty()) {
      std::string outputWSName = getPropertyValue("OutputWorkspace");
      outputWSGroupName = outputWSName + "_wedges";
      setPropertyValue("WedgeWorkspace", outputWSGroupName);
    }
    setProperty("WedgeWorkspace", wsgroup);
  }
 
  for (size_t iout = 0; iout < m_nWedges + 1; ++iout) {
 
    auto ws = (iout == 0) ? outputWS : std::dynamic_pointer_cast<MatrixWorkspace>(wsgroup->getItem(iout - 1));
 
    if (m_isMonochromatic) {
      fillMonochromaticOutput(ws, iout);
    } else {
      fillTOFOutput(ws, iout);
    }
  }
}
 
void Q1DWeighted::fillMonochromaticOutput(MatrixWorkspace_sptr &outputWS, const size_t iout) {
 
  for (size_t iSample = 0; iSample < m_nBins; ++iSample) {
    auto &YOut = outputWS->mutableY(iSample);
    auto &EOut = outputWS->mutableE(iSample);
 
    PARALLEL_FOR_IF(Kernel::threadSafe(*outputWS))
    for (int iq = 0; iq < static_cast<int>(m_nQ); ++iq) {
      PARALLEL_START_INTERRUPT_REGION
      const double norm = m_normalisation[iout][iSample][iq];
      if (norm != 0.) {
        YOut[iq] = m_intensities[iout][iSample][iq] / norm;
        EOut[iq] = m_errors[iout][iSample][iq] / (norm * norm);
      }
      PARALLEL_END_INTERRUPT_REGION
    }
    PARALLEL_CHECK_INTERRUPT_REGION
  }
}
 
void Q1DWeighted::fillTOFOutput(MatrixWorkspace_sptr &outputWS, const size_t iout) {
  auto &YOut = outputWS->mutableY(0);
  auto &EOut = outputWS->mutableE(0);
 
  std::vector<double> normLambda(m_nQ, 0.0);
 
  for (size_t il = 0; il < m_nBins; ++il) {
    PARALLEL_FOR_IF(Kernel::threadSafe(*outputWS))
    for (int iq = 0; iq < static_cast<int>(m_nQ); ++iq) {
      PARALLEL_START_INTERRUPT_REGION
      const double norm = m_normalisation[iout][il][iq];
      if (norm != 0.) {
        YOut[iq] += m_intensities[iout][il][iq] / norm;
        EOut[iq] += m_errors[iout][il][iq] / (norm * norm);
        normLambda[iq] += 1.;
      }
      PARALLEL_END_INTERRUPT_REGION
    }
    PARALLEL_CHECK_INTERRUPT_REGION
  }
 
  for (size_t i = 0; i < m_nQ; ++i) {
    YOut[i] /= normLambda[i];
    EOut[i] = sqrt(EOut[i]) / normLambda[i];
  }
}
 
MatrixWorkspace_sptr Q1DWeighted::createOutputWorkspace(const MatrixWorkspace_const_sptr &parent, const size_t nBins,
                                                        const std::vector<double> &binEdges, const size_t nSpectra) {
 
  MatrixWorkspace_sptr outputWS = WorkspaceFactory::Instance().create(parent, nSpectra, nBins + 1, nBins);
  outputWS->getAxis(0)->unit() = UnitFactory::Instance().create("MomentumTransfer");
  for (size_t iSpectra = 0; iSpectra < nSpectra; ++iSpectra) {
    outputWS->setBinEdges(iSpectra, binEdges);
  }
  outputWS->setYUnitLabel("1/cm");
  outputWS->setDistribution(true);
  return outputWS;
}
 
} // namespace Mantid::Algorithms