/**
* Calculates function values for domain. In contrast to CompositeFunction, the
*summation
* of values is performed in a different way: The values are set to zero once at
*the beginning,
* then it is expected of the member functions to use
*FunctionValues::addToCalculated or add
* their values otherwise, without erasing the values.
*
* @param domain :: Function domain which is passed on to the member functions.
* @param values :: Function values.
*/
void Poldi2DFunction::function(const FunctionDomain &domain,
FunctionValues &values) const {
CompositeFunction::function(domain, values);
if (m_iteration > 0) {
for (size_t i = 0; i < values.size(); ++i) {
values.setFitWeight(i, 1.0 / sqrt(values.getCalculated(i) + 0.1));
}
}
}
/// Update the peaks parameters after recalculationof the crystal field.
/// @param spectrum :: A composite function containings the peaks to update.
/// May contain other functions (background) fix indices
/// < iFirst.
/// @param peakShape :: A shape of each peak as a name of an IPeakFunction.
/// @param centresAndIntensities :: A FunctionValues object containing centres
/// and intensities for the peaks. First nPeaks calculated values are the
/// centres and the following nPeaks values are the intensities.
/// @param iFirst :: The first index in the composite function (spectrum) at
/// which the peaks begin.
/// @param xVec :: x-values of a tabulated width function.
/// @param yVec :: y-values of a tabulated width function.
/// @param fwhmVariation :: A variation in the peak width allowed in a fit.
/// @param defaultFWHM :: A default value for the FWHM to use if xVec and yVec
/// are empty.
/// @param fixAllPeaks :: If true fix all peak parameters
/// @return :: The new number of fitted peaks.
size_t updateSpectrumFunction(API::CompositeFunction &spectrum,
const std::string &peakShape,
const FunctionValues ¢resAndIntensities,
size_t iFirst, const std::vector<double> &xVec,
const std::vector<double> &yVec,
double fwhmVariation, double defaultFWHM,
bool fixAllPeaks) {
size_t nGoodPeaks = calculateNPeaks(centresAndIntensities);
size_t maxNPeaks = calculateMaxNPeaks(nGoodPeaks);
size_t nFunctions = spectrum.nFunctions();
for (size_t i = 0; i < maxNPeaks; ++i) {
const bool isGood = i < nGoodPeaks;
auto centre = isGood ? centresAndIntensities.getCalculated(i) : 0.0;
auto intensity =
isGood ? centresAndIntensities.getCalculated(i + nGoodPeaks) : 0.0;
if (i < nFunctions - iFirst) {
auto fun = spectrum.getFunction(i + iFirst);
auto &peak = dynamic_cast<API::IPeakFunction &>(*fun);
updatePeak(peak, centre, intensity, xVec, yVec, fwhmVariation, isGood,
fixAllPeaks);
} else {
auto peakPtr =
createPeak(peakShape, centre, intensity, xVec, yVec, fwhmVariation,
defaultFWHM, isGood, fixAllPeaks);
spectrum.addFunction(peakPtr);
}
}
// If there are any peaks above the maxNPeaks, ignore them
// but don't remove
for (size_t i = maxNPeaks; i < nFunctions - iFirst; ++i) {
auto fun = spectrum.getFunction(i + iFirst);
auto &peak = dynamic_cast<API::IPeakFunction &>(*fun);
const auto fwhm = peak.fwhm();
ignorePeak(peak, fwhm);
}
return nGoodPeaks;
}
