IFunction_sptr
PoldiFitPeaks1D2::getPeakProfile(const PoldiPeak_sptr &poldiPeak) const {
IPeakFunction_sptr clonedProfile = boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(m_profileTemplate));
clonedProfile->setCentre(poldiPeak->q());
clonedProfile->setFwhm(poldiPeak->fwhm(PoldiPeak::AbsoluteQ));
clonedProfile->setHeight(poldiPeak->intensity());
return clonedProfile;
}
void PoldiPeakSummary::storePeakSummary(TableRow tableRow,
const PoldiPeak_sptr &peak) const {
UncertainValue q = peak->q();
UncertainValue d = peak->d();
tableRow << MillerIndicesIO::toString(peak->hkl())
<< UncertainValueIO::toString(q) << UncertainValueIO::toString(d)
<< d.error() / d.value() * 1e3
<< UncertainValueIO::toString(peak->fwhm(PoldiPeak::Relative) * 1e3)
<< UncertainValueIO::toString(peak->intensity());
}
IAlgorithm_sptr
PoldiFitPeaks1D::getFitAlgorithm(const Workspace2D_sptr &dataWorkspace,
const PoldiPeak_sptr &peak,
const IFunction_sptr &profile) {
double width = peak->fwhm();
double extent = std::min(0.05, std::max(0.002, width)) * m_fwhmMultiples;
std::pair<double, double> xBorders(peak->q() - extent, peak->q() + extent);
IAlgorithm_sptr fitAlgorithm = createChildAlgorithm("Fit", -1, -1, false);
fitAlgorithm->setProperty("CreateOutput", true);
fitAlgorithm->setProperty("Output", "FitPeaks1D");
fitAlgorithm->setProperty("CalcErrors", true);
fitAlgorithm->setProperty("Function", profile);
fitAlgorithm->setProperty("InputWorkspace", dataWorkspace);
fitAlgorithm->setProperty("WorkspaceIndex", 0);
fitAlgorithm->setProperty("StartX", xBorders.first);
fitAlgorithm->setProperty("EndX", xBorders.second);
return fitAlgorithm;
}
IFunction_sptr
PoldiFitPeaks1D::getPeakProfile(const PoldiPeak_sptr &poldiPeak) const {
IPeakFunction_sptr clonedProfile = boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(m_profileTemplate));
clonedProfile->setCentre(poldiPeak->q());
clonedProfile->setFwhm(poldiPeak->fwhm(PoldiPeak::AbsoluteQ));
clonedProfile->setHeight(poldiPeak->intensity());
IFunction_sptr clonedBackground = m_backgroundTemplate->clone();
auto totalProfile = boost::make_shared<CompositeFunction>();
totalProfile->initialize();
totalProfile->addFunction(clonedProfile);
totalProfile->addFunction(clonedBackground);
if (!m_profileTies.empty()) {
totalProfile->addTies(m_profileTies);
}
return totalProfile;
}