Peak PeakHKLErrors::createNewPeak(const Geometry::IPeak &peak_old,
Geometry::Instrument_sptr instrNew, double T0,
double L0) {
Geometry::Instrument_const_sptr inst = peak_old.getInstrument();
if (inst->getComponentID() != instrNew->getComponentID()) {
g_log.error("All peaks must have the same instrument");
throw std::invalid_argument("All peaks must have the same instrument");
}
double T = peak_old.getTOF() + T0;
int ID = peak_old.getDetectorID();
Kernel::V3D hkl = peak_old.getHKL();
// peak_old.setDetectorID(ID); //set det positions
Peak peak(instrNew, ID, peak_old.getWavelength(), hkl,
peak_old.getGoniometerMatrix());
Wavelength wl;
wl.initialize(L0, peak.getL2(), peak.getScattering(), 0,
peak_old.getInitialEnergy(), 0.0);
peak.setWavelength(wl.singleFromTOF(T));
peak.setIntensity(peak_old.getIntensity());
peak.setSigmaIntensity(peak_old.getSigmaIntensity());
peak.setRunNumber(peak_old.getRunNumber());
peak.setBinCount(peak_old.getBinCount());
//!!!peak.setDetectorID(ID);
return peak;
}
/// Creates a LatticeDomain from an IPeaksWorkspace, using HKL and d-values.
void LatticeDomainCreator::createDomainFromPeaksWorkspace(
const API::IPeaksWorkspace_sptr &workspace,
boost::shared_ptr<API::FunctionDomain> &domain,
boost::shared_ptr<API::FunctionValues> &values, size_t i0) {
if (!workspace) {
throw std::invalid_argument(
"This function only works on an IPeaksWorkspace-object.");
}
size_t peakCount = workspace->getNumberPeaks();
if (peakCount < 1) {
throw std::range_error("Cannot create a domain for 0 peaks.");
}
std::vector<V3D> hkls;
hkls.reserve(peakCount);
std::vector<double> dSpacings;
dSpacings.reserve(peakCount);
for (size_t i = 0; i < peakCount; ++i) {
Geometry::IPeak *currentPeak = workspace->getPeakPtr(static_cast<int>(i));
V3D hkl = currentPeak->getHKL();
if (hkl != V3D(0, 0, 0)) {
hkls.push_back(hkl);
dSpacings.push_back(currentPeak->getDSpacing());
}
}
auto latticeDomain = new LatticeDomain(hkls);
domain.reset(latticeDomain);
if (!values) {
auto functionValues = new FunctionValues(*domain);
values.reset(functionValues);
} else {
values->expand(i0 + latticeDomain->size());
}
values->setFitData(dSpacings);
// Set unit weights.
values->setFitWeights(1.0);
}