Esempio n. 1
0
size_t PawleyFunction::calculateFunctionValues(
    const API::IPeakFunction_sptr &peak, const API::FunctionDomain1D &domain,
    API::FunctionValues &localValues) const {
  size_t domainSize = domain.size();
  const double *domainBegin = domain.getPointerAt(0);
  const double *domainEnd = domain.getPointerAt(domainSize);

  double centre = peak->centre();
  double dx = m_peakRadius * peak->fwhm();

  auto lb = std::lower_bound(domainBegin, domainEnd, centre - dx);
  auto ub = std::upper_bound(lb, domainEnd, centre + dx);

  size_t n = std::distance(lb, ub);

  if (n == 0) {
    throw std::invalid_argument("Null-domain");
  }

  FunctionDomain1DView localDomain(lb, n);
  localValues.reset(localDomain);

  peak->functionLocal(localValues.getPointerToCalculated(0),
                      localDomain.getPointerAt(0), n);

  return std::distance(domainBegin, lb);
}
//----------------------------------------------------------------------------------------------
/// Extract values from domain and values objects to vectors.
/// @param domain :: A domain with fitting data arguments.
/// @param values :: A FunctionValues object with the fitting data.
/// @param x :: A vector to store the domain values
/// @param y :: A vector to store the fitting data values.
void extractValues(const API::FunctionDomain1D &domain,
                   const API::FunctionValues &values, std::vector<double> &x,
                   std::vector<double> &y) {

  size_t n = domain.size();
  double start = domain[0];
  double end = domain[n - 1];
  auto dBegin = domain.getPointerAt(0);
  auto startIter = std::lower_bound(dBegin, dBegin + n, start);
  auto istart = static_cast<size_t>(std::distance(dBegin, startIter));
  if (istart == n) {
    x.clear();
    y.clear();
    return;
  }
  auto endIter = std::lower_bound(startIter, dBegin + n, end);
  auto iend = static_cast<size_t>(std::distance(dBegin, endIter));
  if (iend <= istart) {
    x.clear();
    y.clear();
    return;
  }
  n = iend - istart;
  x.resize(n);
  y.resize(n);
  for (size_t i = istart; i < iend; ++i) {
    auto j = i - istart;
    x[j] = domain[i];
    y[j] = values.getFitData(i);
  }
}