HistogramDomainCreator.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 "MantidCurveFitting/HistogramDomainCreator.h"
#include "MantidAPI/FunctionDomain1D.h"
#include "MantidAPI/MatrixWorkspace.h"
#include "MantidAPI/WorkspaceProperty.h"
#include "MantidKernel/PropertyWithValue.h"
 
namespace Mantid::CurveFitting {
 
using namespace API;
 
HistogramDomainCreator::HistogramDomainCreator(Kernel::IPropertyManager &manager,
                                               const std::string &workspacePropertyName)
    : IMWDomainCreator(&manager, workspacePropertyName) {}
 
void HistogramDomainCreator::createDomain(std::shared_ptr<FunctionDomain> &domain,
                                          std::shared_ptr<FunctionValues> &values, size_t i0) {
 
  setParameters();
 
  if (!m_matrixWorkspace->isHistogramData()) {
    throw std::runtime_error("Cannot create a histogram domain from point data.");
  }
 
  if (m_domainType != Simple) {
    throw std::runtime_error("Cannot create non-simple domain for histogram fitting.");
  }
 
  const auto &X = m_matrixWorkspace->x(m_workspaceIndex);
 
  // find the fitting interval: from -> to
  size_t endIndex = 0;
  std::tie(m_startIndex, endIndex) = getXInterval();
  auto fromX = X.begin() + m_startIndex;
  auto toX = X.begin() + endIndex + 1;
 
  domain.reset(new API::FunctionDomain1DHistogram(fromX, toX));
  assert(endIndex - m_startIndex == domain->size());
 
  if (!values) {
    values.reset(new API::FunctionValues(*domain));
  } else {
    values->expand(i0 + domain->size());
  }
 
  // set the data to fit to
  const auto &Y = m_matrixWorkspace->counts(m_workspaceIndex);
  const auto &E = m_matrixWorkspace->countStandardDeviations(m_workspaceIndex);
  if (endIndex > Y.size()) {
    throw std::runtime_error("FitMW: Inconsistent MatrixWorkspace");
  }
 
  for (size_t i = m_startIndex; i < endIndex; ++i) {
    size_t j = i - m_startIndex + i0;
    double y = Y[i];
    double error = E[i];
    double weight = 0.0;
 
    if (!std::isfinite(y)) // nan or inf data
    {
      if (!m_ignoreInvalidData)
        throw std::runtime_error("Infinte number or NaN found in input data.");
      y = 0.0;                        // leaving inf or nan would break the fit
    } else if (!std::isfinite(error)) // nan or inf error
    {
      if (!m_ignoreInvalidData)
        throw std::runtime_error("Infinte number or NaN found in input data.");
    } else if (error <= 0) {
      if (!m_ignoreInvalidData)
        weight = 1.0;
    } else {
      weight = 1.0 / error;
    }
 
    values->setFitData(j, y);
    values->setFitWeight(j, weight);
  }
  m_domain = std::dynamic_pointer_cast<API::FunctionDomain1D>(domain);
  m_values = values;
}
 
std::shared_ptr<API::Workspace> HistogramDomainCreator::createOutputWorkspace(
    const std::string &baseName, API::IFunction_sptr function, std::shared_ptr<API::FunctionDomain> domain,
    std::shared_ptr<API::FunctionValues> values, const std::string &outputWorkspacePropertyName) {
  auto ws = IMWDomainCreator::createOutputWorkspace(baseName, function, domain, values, outputWorkspacePropertyName);
 
  if (m_matrixWorkspace->isDistribution()) {
    // Convert the calculated values to distribution
    auto &mws = dynamic_cast<MatrixWorkspace &>(*ws);
    auto &bins = dynamic_cast<FunctionDomain1DHistogram &>(*domain);
    for (size_t iSpec = 1; iSpec < mws.getNumberHistograms(); ++iSpec) {
      if (iSpec == 2) {
        // skip the diff spectrum
        continue;
      }
      auto &y = mws.mutableY(iSpec);
      auto &e = mws.mutableE(iSpec);
      double left = bins.leftBoundary();
      for (size_t i = 0; i < bins.size(); ++i) {
        double right = bins[i];
        double dx = right - left;
        y[i] /= dx;
        e[i] /= dx;
        left = right;
      }
    }
  }
 
  return ws;
}
 
} // namespace Mantid::CurveFitting