/// Sets the profile function and replaces already existing functions in the
/// internally stored CompositeFunction.
void PawleyFunction::setProfileFunction(const std::string &profileFunction) {
m_pawleyParameterFunction->setAttributeValue("ProfileFunction",
profileFunction);
/* At this point PawleyParameterFunction guarantees that it's an IPeakFunction
* and all existing profile functions are replaced.
*/
for (size_t i = 0; i < m_peakProfileComposite->nFunctions(); ++i) {
IPeakFunction_sptr oldFunction = boost::dynamic_pointer_cast<IPeakFunction>(
m_peakProfileComposite->getFunction(i));
IPeakFunction_sptr newFunction = boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(
m_pawleyParameterFunction->getProfileFunctionName()));
newFunction->setCentre(oldFunction->centre());
try {
newFunction->setFwhm(oldFunction->fwhm());
} catch (...) {
// do nothing.
}
newFunction->setHeight(oldFunction->height());
m_peakProfileComposite->replaceFunction(i, newFunction);
}
// Update exposed parameters.
m_compositeFunction->checkFunction();
}
void PoldiFitPeaks1D2::setValuesFromProfileFunction(
PoldiPeak_sptr poldiPeak, const IFunction_sptr &fittedFunction) const {
IPeakFunction_sptr peakFunction =
boost::dynamic_pointer_cast<IPeakFunction>(fittedFunction);
if (peakFunction) {
poldiPeak->setIntensity(
UncertainValue(peakFunction->height(), peakFunction->getError(0)));
poldiPeak->setQ(
UncertainValue(peakFunction->centre(), peakFunction->getError(1)));
poldiPeak->setFwhm(UncertainValue(peakFunction->fwhm(),
getFwhmWidthRelation(peakFunction) *
peakFunction->getError(2)));
}
}
/// Creates a PoldiPeak from the given profile function/hkl pair.
PoldiPeak_sptr
PoldiFitPeaks2D::getPeakFromPeakFunction(IPeakFunction_sptr profileFunction,
const V3D &hkl) {
// Use EstimatePeakErrors to calculate errors of FWHM and so on
IAlgorithm_sptr errorAlg = createChildAlgorithm("EstimatePeakErrors");
errorAlg->setProperty(
"Function", boost::dynamic_pointer_cast<IFunction>(profileFunction));
errorAlg->setPropertyValue("OutputWorkspace", "Errors");
errorAlg->execute();
double centre = profileFunction->centre();
double fwhmValue = profileFunction->fwhm();
ITableWorkspace_sptr errorTable = errorAlg->getProperty("OutputWorkspace");
double centreError = errorTable->cell<double>(0, 2);
double fwhmError = errorTable->cell<double>(2, 2);
UncertainValue d(centre, centreError);
UncertainValue fwhm(fwhmValue, fwhmError);
UncertainValue intensity;
bool useIntegratedIntensities = getProperty("OutputIntegratedIntensities");
if (useIntegratedIntensities) {
double integratedIntensity = profileFunction->intensity();
double integratedIntensityError = errorTable->cell<double>(3, 2);
intensity = UncertainValue(integratedIntensity, integratedIntensityError);
} else {
double height = profileFunction->height();
double heightError = errorTable->cell<double>(1, 2);
intensity = UncertainValue(height, heightError);
}
// Create peak with extracted parameters and supplied hkl
PoldiPeak_sptr peak =
PoldiPeak::create(MillerIndices(hkl), d, intensity, UncertainValue(1.0));
peak->setFwhm(fwhm, PoldiPeak::FwhmRelation::AbsoluteD);
return peak;
}
double
PoldiFitPeaks1D::getFwhmWidthRelation(IPeakFunction_sptr peakFunction) const {
return peakFunction->fwhm() / peakFunction->getParameter(2);
}