예제 #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);
}
예제 #2
0
  /** Generate peaks in the given output workspace
    * @param functionmap :: map to contain the list of functions with key as their spectra
    * @param dataWS :: output matrix workspace
    */
  void GeneratePeaks::generatePeaks(const std::map<specid_t, std::vector<std::pair<double, API::IFunction_sptr> > >& functionmap,
                                    API::MatrixWorkspace_sptr dataWS)
  {
    // Calcualte function
    std::map<specid_t, std::vector<std::pair<double, API::IFunction_sptr> > >::const_iterator mapiter;
    for (mapiter = functionmap.begin(); mapiter != functionmap.end(); ++mapiter)
    {
      // Get spec id and translated to wsindex in the output workspace
      specid_t specid = mapiter->first;
      specid_t wsindex;
      if (m_newWSFromParent) wsindex = specid;
      else wsindex = m_SpectrumMap[specid];

      const std::vector<std::pair<double, API::IFunction_sptr> >& vec_centrefunc = mapiter->second;
      size_t numpeaksinspec = mapiter->second.size();

      for (size_t ipeak = 0; ipeak < numpeaksinspec; ++ipeak)
      {
        const std::pair<double, API::IFunction_sptr>& centrefunc = vec_centrefunc[ipeak];

        // Determine boundary
        API::IPeakFunction_sptr thispeak = getPeakFunction(centrefunc.second);
        double centre = centrefunc.first;
        double fwhm = thispeak->fwhm();

        //
        const MantidVec& X = dataWS->dataX(wsindex);
        double leftbound = centre - m_numPeakWidth*fwhm;
        if (ipeak > 0)
        {
          // Not left most peak.
          API::IPeakFunction_sptr leftPeak = getPeakFunction(vec_centrefunc[ipeak-1].second);

          double middle = 0.5*(centre + leftPeak->centre());
          if (leftbound < middle)
            leftbound = middle;
        }
        std::vector<double>::const_iterator left = std::lower_bound(X.begin(), X.end(), leftbound);
        if (left == X.end())
          left = X.begin();

        double rightbound = centre + m_numPeakWidth*fwhm;
        if (ipeak != numpeaksinspec-1)
        {
          // Not the rightmost peak
          IPeakFunction_sptr rightPeak = getPeakFunction(vec_centrefunc[ipeak+1].second);
          double middle = 0.5*(centre + rightPeak->centre());
          if (rightbound > middle)
            rightbound = middle;
        }
        std::vector<double>::const_iterator right = std::lower_bound(left + 1, X.end(), rightbound);

        // Build domain & function
        API::FunctionDomain1DVector domain(left, right); //dataWS->dataX(wsindex));

        // Evaluate the function
        API::FunctionValues values(domain);
        centrefunc.second->function(domain, values);

        // Put to output
        std::size_t offset = (left-X.begin());
        std::size_t numY = values.size();
        for (std::size_t i = 0; i < numY; i ++)
        {
          dataWS->dataY(wsindex)[i + offset] += values[i];
        }

      } // ENDFOR(ipeak)

    }

    return;
  }