WienerSmooth.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/WienerSmooth.h"
 
#include "MantidAPI/FunctionFactory.h"
#include "MantidAPI/MatrixWorkspace.h"
#include "MantidAPI/TextAxis.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidKernel/ArrayProperty.h"
 
#include <numeric>
 
namespace Mantid::Algorithms {
 
using Mantid::API::WorkspaceProperty;
using Mantid::Kernel::Direction;
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(WienerSmooth)
 
namespace {
// Square values
struct PowerSpectrum {
  double operator()(double x) const { return x * x; }
};
 
// To be used when actual noise level cannot be estimated
const double guessSignalToNoiseRatio = 1e15;
} // namespace
 
//----------------------------------------------------------------------------------------------
 
int WienerSmooth::version() const { return 1; }
 
const std::string WienerSmooth::category() const { return "Arithmetic\\FFT;Transforms\\Smoothing"; }
 
const std::string WienerSmooth::summary() const { return "Smooth spectra using Wiener filter."; }
 
//----------------------------------------------------------------------------------------------
void WienerSmooth::init() {
  declareProperty(std::make_unique<WorkspaceProperty<>>("InputWorkspace", "", Direction::Input), "An input workspace.");
  declareProperty(std::make_unique<Kernel::ArrayProperty<int>>("WorkspaceIndexList"),
                  "Workspace indices for spectra to process. "
                  "If empty smooth all spectra.");
  declareProperty(std::make_unique<WorkspaceProperty<>>("OutputWorkspace", "", Direction::Output),
                  "An output workspace.");
}
 
//----------------------------------------------------------------------------------------------
void WienerSmooth::exec() {
  // Get the data to smooth
  API::MatrixWorkspace_sptr inputWS = getProperty("InputWorkspace");
  std::vector<int> wsIndexList = getProperty("WorkspaceIndexList");
 
  // number of spectra in the input workspace
  const size_t nInputSpectra = inputWS->getNumberHistograms();
 
  // Validate the input
  if (wsIndexList.size() > nInputSpectra) {
    throw std::invalid_argument("Workspace index list has more indices than "
                                "there are spectra in the input workspace.");
  }
 
  // if empty do whole workspace
  if (wsIndexList.empty()) {
    // fill wsIndexList with consecutive integers from 0 to nSpectra - 1
    wsIndexList.resize(nInputSpectra);
    wsIndexList.front() = 0;
    for (auto index = wsIndexList.begin() + 1; index != wsIndexList.end(); ++index) {
      *index = *(index - 1) + 1;
    }
  }
 
  // number of spectra in the output workspace
  const size_t nOutputSpectra = wsIndexList.size();
 
  // smooth the first spectrum to find out the output blocksize
  auto wsIndex = static_cast<size_t>(wsIndexList.front());
  auto first = smoothSingleSpectrum(inputWS, wsIndex);
 
  // create full output workspace by copying all settings from tinputWS
  // blocksize is taken form first
  API::MatrixWorkspace_sptr outputWS =
      API::WorkspaceFactory::Instance().create(inputWS, nOutputSpectra, first->x(0).size(), first->y(0).size());
 
  // TODO: ideally axis cloning should be done via API::Axis interface but it's
  // not possible
  // at he moment and as it turned out not straight-forward to implement
  auto inAxis = inputWS->getAxis(1);
  auto outAxis = std::unique_ptr<API::Axis>(inAxis->clone(nOutputSpectra, outputWS.get()));
 
  bool isSpectra = outAxis->isSpectra();
  bool isNumeric = outAxis->isNumeric();
  auto inTextAxis = dynamic_cast<API::TextAxis *>(inAxis);
  auto outTextAxis = dynamic_cast<API::TextAxis *>(outAxis.get());
 
  // Initialise the progress reporting object
  API::Progress progress(this, 0.0, 1.0, nOutputSpectra);
 
  // smooth the rest of the input
  for (size_t outIndex = 0; outIndex < nOutputSpectra; ++outIndex) {
    auto inIndex = wsIndexList[outIndex];
    auto next = outIndex == 0 ? first : smoothSingleSpectrum(inputWS, inIndex);
 
    // copy the values
    outputWS->setHistogram(outIndex, next->histogram(0));
 
    // set the axis value
    if (isSpectra) {
      auto &inSpectrum = inputWS->getSpectrum(inIndex);
      auto &outSpectrum = outputWS->getSpectrum(outIndex);
      outSpectrum.setSpectrumNo(inSpectrum.getSpectrumNo());
      outSpectrum.setDetectorIDs(inSpectrum.getDetectorIDs());
    } else if (isNumeric) {
      outAxis->setValue(outIndex, inAxis->getValue(inIndex));
    } else if (inTextAxis && outTextAxis) {
      outTextAxis->setLabel(outIndex, inTextAxis->label(inIndex));
    }
    progress.report();
  }
  outputWS->replaceAxis(1, std::move(outAxis));
  // set the output
  setProperty("OutputWorkspace", outputWS);
}
 
//----------------------------------------------------------------------------------------------
API::MatrixWorkspace_sptr WienerSmooth::smoothSingleSpectrum(API::MatrixWorkspace_sptr inputWS, size_t wsIndex) {
  size_t dataSize = inputWS->blocksize();
 
  // it won't work for very small workspaces
  if (dataSize < 4) {
    g_log.debug() << "No smoothing, spectrum copied.\n";
    return copyInput(inputWS, wsIndex);
  }
 
  // Due to the way RealFFT works the input should be even-sized
  const bool isOddSize = dataSize % 2 != 0;
  if (isOddSize) {
    // add a fake value to the end to make size even
    inputWS = copyInput(inputWS, wsIndex);
    wsIndex = 0;
 
    auto &X = inputWS->x(wsIndex);
    auto &Y = inputWS->y(wsIndex);
    auto &E = inputWS->e(wsIndex);
    double dx = X[dataSize - 1] - X[dataSize - 2];
    auto histogram = inputWS->histogram(wsIndex);
    histogram.resize(histogram.size() + 1);
    histogram.mutableX().back() = X.back() + dx;
    histogram.mutableY().back() = Y.back();
    histogram.mutableE().back() = E.back();
    inputWS->setHistogram(wsIndex, histogram);
  }
 
  // the input vectors
  auto &X = inputWS->x(wsIndex);
  auto &Y = inputWS->y(wsIndex);
 
  // Digital fourier transform works best for data oscillating around 0.
  // Fit a spline with a small number of break points to the data.
  // Make sure that the spline passes through the first and the last points
  // of the data.
  // The fitted spline will be subtracted from the data and the difference
  // will be smoothed with the Wiener filter. After that the spline will be
  // added to the smoothed data to produce the output.
 
  // number of spline break points, must be smaller than the data size but
  // between 2 and 10
  size_t nbreak = 10;
  if (nbreak * 3 > dataSize)
    nbreak = dataSize / 3;
 
  // NB. The spline mustn't fit too well to the data. If it does smoothing
  // doesn't happen.
  // TODO: it's possible that the spline is unnecessary and a simple linear
  // function will
  //       do a better job.
 
  g_log.debug() << "Spline break points " << nbreak << '\n';
 
  // define the spline
  API::IFunction_sptr spline = API::FunctionFactory::Instance().createFunction("BSpline");
  auto xInterval = getStartEnd(X, inputWS->isHistogramData());
  setSplineDataBounds(spline, xInterval.first, xInterval.second);
  spline->setAttributeValue("NBreak", static_cast<int>(nbreak));
  // fix the first and last parameters to the first and last data values
  spline->setParameter(0, Y.front());
  spline->fix(0);
  size_t lastParamIndex = spline->nParams() - 1;
  spline->setParameter(lastParamIndex, Y.back());
  spline->fix(lastParamIndex);
 
  // fit the spline to the data
  auto fit = createChildAlgorithm("Fit");
  fit->initialize();
  fit->setProperty("Function", spline);
  fit->setProperty("InputWorkspace", inputWS);
  fit->setProperty("WorkspaceIndex", static_cast<int>(wsIndex));
  fit->setProperty("CreateOutput", true);
  fit->execute();
 
  // get the fit output workspace; spectrum 2 contains the difference that is to
  // be smoothed
  API::MatrixWorkspace_sptr fitOut = fit->getProperty("OutputWorkspace");
 
  // Fourier transform the difference spectrum
  auto fourier = createChildAlgorithm("RealFFT");
  fourier->initialize();
  fourier->setProperty("InputWorkspace", fitOut);
  fourier->setProperty("WorkspaceIndex", 2);
  // we don't require bin linearity as we don't need the exact transform
  fourier->setProperty("IgnoreXBins", true);
  fourier->execute();
 
  API::MatrixWorkspace_sptr fourierOut = fourier->getProperty("OutputWorkspace");
 
  // spectrum 2 of the transformed workspace has the transform modulus which is
  // a square
  // root of the power spectrum
  auto &powerSpec = fourierOut->mutableY(2);
  // convert the modulus to power spectrum wich is the base of the Wiener filter
  std::transform(powerSpec.begin(), powerSpec.end(), powerSpec.begin(), PowerSpectrum());
 
  // estimate power spectrum's noise as the average of its high frequency half
  size_t n2 = powerSpec.size();
  double noise = std::accumulate(powerSpec.begin() + n2 / 2, powerSpec.end(), 0.0);
  noise /= static_cast<double>(n2);
 
  // index of the maximum element in powerSpec
  const size_t imax =
      static_cast<size_t>(std::distance(powerSpec.begin(), std::max_element(powerSpec.begin(), powerSpec.end())));
 
  if (noise == 0.0) {
    noise = powerSpec[imax] / guessSignalToNoiseRatio;
  }
 
  g_log.debug() << "Maximum signal " << powerSpec[imax] << '\n';
  g_log.debug() << "Noise          " << noise << '\n';
 
  // storage for the Wiener filter, initialized with 0.0's
  std::vector<double> wf(n2);
 
  // The filter consists of two parts:
  //   1) low frequency region, from 0 until the power spectrum falls to the
  //   noise level, filter is calculated
  //      from the power spectrum
  //   2) high frequency noisy region, filter is a smooth function of frequency
  //   decreasing to 0
 
  // the following code is an adaptation of a fortran routine
  // noise starting index
  size_t i0 = 0;
  // intermediate variables
  double xx = 0.0;
  double xy = 0.0;
  double ym = 0.0;
  // low frequency filter values: the higher the power spectrum the closer the
  // filter to 1.0
  for (size_t i = 0; i < n2; ++i) {
    double cd1 = powerSpec[i] / noise;
    if (cd1 < 1.0 && i > imax) {
      i0 = i;
      break;
    }
    double cd2 = log(cd1);
    wf[i] = cd1 / (1.0 + cd1);
    auto j = static_cast<double>(i + 1);
    xx += j * j;
    xy += j * cd2;
    ym += cd2;
  }
 
  // i0 should always be > 0 but in case something goes wrong make a check
  if (i0 > 0) {
    g_log.debug() << "Noise start index " << i0 << '\n';
 
    // high frequency filter values: smooth decreasing function
    auto ri0f = static_cast<double>(i0 + 1);
    double xm = (1.0 + ri0f) / 2;
    ym /= ri0f;
    double a1 = (xy - ri0f * xm * ym) / (xx - ri0f * xm * xm);
    double b1 = ym - a1 * xm;
 
    g_log.debug() << "(a1,b1) = (" << a1 << ',' << b1 << ')' << '\n';
 
    const double dblev = -20.0;
    // cut-off index
    double ri1 = floor((dblev / 4 - b1) / a1);
    if (ri1 < static_cast<double>(i0)) {
      g_log.warning() << "Failed to build Wiener filter: no smoothing.\n";
      ri1 = static_cast<double>(i0);
    }
    auto i1 = static_cast<size_t>(ri1);
    if (i1 > n2)
      i1 = n2;
    for (size_t i = i0; i < i1; ++i) {
      double s = exp(a1 * static_cast<double>(i + 1) + b1);
      wf[i] = s / (1.0 + s);
    }
    // wf[i] for i1 <= i < n2 are 0.0
 
    g_log.debug() << "Cut-off index " << i1 << '\n';
  } else {
    g_log.warning() << "Power spectrum has an unexpected shape: no smoothing\n";
    return copyInput(inputWS, wsIndex);
  }
 
  // multiply the fourier transform by the filter
  auto &re = fourierOut->mutableY(0);
  auto &im = fourierOut->mutableY(1);
 
  std::transform(re.begin(), re.end(), wf.begin(), re.begin(), std::multiplies<double>());
  std::transform(im.begin(), im.end(), wf.begin(), im.begin(), std::multiplies<double>());
 
  // inverse fourier transform
  fourier = createChildAlgorithm("RealFFT");
  fourier->initialize();
  fourier->setProperty("InputWorkspace", fourierOut);
  fourier->setProperty("IgnoreXBins", true);
  fourier->setPropertyValue("Transform", "Backward");
  fourier->execute();
 
  API::MatrixWorkspace_sptr out = fourier->getProperty("OutputWorkspace");
  auto &background = fitOut->y(1);
  auto &y = out->mutableY(0);
 
  if (y.size() != background.size()) {
    throw std::logic_error("Logic error: inconsistent arrays");
  }
 
  // add the spline "background" to the smoothed data
  std::transform(y.begin(), y.end(), background.begin(), y.begin(), std::plus<double>());
 
  // copy the x-values and errors from the original spectrum
  // remove the last values for odd-sized inputs
 
  if (isOddSize) {
    auto histogram = out->histogram(0);
    histogram.setSharedX(inputWS->sharedX(wsIndex));
    histogram.setSharedE(inputWS->sharedE(wsIndex));
 
    auto newSize = histogram.y().size() - 1;
    histogram.resize(newSize);
 
    out->setHistogram(0, histogram);
  } else {
    out->setSharedX(0, inputWS->sharedX(wsIndex));
    out->setSharedE(0, inputWS->sharedE(wsIndex));
  }
 
  return out;
}
 
std::pair<double, double> WienerSmooth::getStartEnd(const Mantid::HistogramData::HistogramX &X,
                                                    bool isHistogram) const {
  const size_t n = X.size();
  if (n < 3) {
    // 3 is the smallest number for this method to work without breaking
    throw std::runtime_error("Number of bins/data points cannot be smaller than 3.");
  }
  if (isHistogram) {
    return std::make_pair((X[0] + X[1]) / 2, (X[n - 1] + X[n - 2]) / 2);
  }
  // else
  return std::make_pair(X.front(), X.back());
}
 
API::MatrixWorkspace_sptr WienerSmooth::copyInput(const API::MatrixWorkspace_sptr &inputWS, size_t wsIndex) {
  auto alg = createChildAlgorithm("ExtractSingleSpectrum");
  alg->initialize();
  alg->setProperty("InputWorkspace", inputWS);
  alg->setProperty("WorkspaceIndex", static_cast<int>(wsIndex));
  alg->execute();
  API::MatrixWorkspace_sptr ws = alg->getProperty("OutputWorkspace");
  return ws;
}
 
void WienerSmooth::setSplineDataBounds(API::IFunction_sptr &spline, const double startX, const double endX) {
  const double currentEndX = spline->getAttribute("EndX").asDouble();
  if (startX >= currentEndX) {
    spline->setAttributeValue("EndX", endX);
    spline->setAttributeValue("StartX", startX);
  } else {
    spline->setAttributeValue("StartX", startX);
    spline->setAttributeValue("EndX", endX);
  }
}
 
} // namespace Mantid::Algorithms