/**
* Returns a Poldi2DFunction that encapsulates a PawleyFunction
*
* This function creates a PawleyFunction using the supplied profile function
* name and the crystal system as well as initial cell from the input
* properties of the algorithm and wraps it in a Poldi2DFunction.
*
* The cell is refined using LatticeFunction to get better starting values.
*
* Because the peak intensities are integral at this step but PawleyFunction
* expects peak heights, a profile function is created and
* setIntensity/height-methods are used to convert.
*
* @param profileFunctionName :: Profile function name for PawleyFunction.
* @param peakCollection :: Peak collection with peaks to be used in the fit.
* @return :: A Poldi2DFunction with a PawleyFunction.
*/
Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionPawley(
std::string profileFunctionName,
const PoldiPeakCollection_sptr &peakCollection) {
auto mdFunction = boost::make_shared<Poldi2DFunction>();
boost::shared_ptr<PoldiSpectrumPawleyFunction> poldiPawleyFunction =
boost::dynamic_pointer_cast<PoldiSpectrumPawleyFunction>(
FunctionFactory::Instance().createFunction(
"PoldiSpectrumPawleyFunction"));
if (!poldiPawleyFunction) {
throw std::invalid_argument("Could not create pawley function.");
}
poldiPawleyFunction->setDecoratedFunction("PawleyFunction");
IPawleyFunction_sptr pawleyFunction =
poldiPawleyFunction->getPawleyFunction();
pawleyFunction->setProfileFunction(profileFunctionName);
// Extract crystal system from peak collection
PointGroup_sptr pointGroup = peakCollection->pointGroup();
if (!pointGroup) {
throw std::invalid_argument("Can not initialize pawley function properly - "
"peaks do not have point group.");
}
std::string latticeSystem = getLatticeSystemFromPointGroup(pointGroup);
pawleyFunction->setLatticeSystem(latticeSystem);
UnitCell cell = peakCollection->unitCell();
// Extract unit cell from peak collection
pawleyFunction->setUnitCell(getRefinedStartingCell(
unitCellToStr(cell), latticeSystem, peakCollection));
IPeakFunction_sptr pFun = boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(profileFunctionName));
for (size_t i = 0; i < peakCollection->peakCount(); ++i) {
PoldiPeak_sptr peak = peakCollection->peak(i);
pFun->setCentre(peak->d());
pFun->setFwhm(peak->fwhm(PoldiPeak::AbsoluteD));
pFun->setIntensity(peak->intensity());
pawleyFunction->addPeak(peak->hkl().asV3D(),
peak->fwhm(PoldiPeak::AbsoluteD), pFun->height());
}
pawleyFunction->fix(pawleyFunction->parameterIndex("f0.ZeroShift"));
mdFunction->addFunction(poldiPawleyFunction);
return mdFunction;
}
/**
* Returns a Poldi2DFunction that encapsulates individual peaks
*
* This function takes all peaks from the supplied peak collection and
* generates an IPeakFunction of the type given in the name parameter, wraps
* them in a Poldi2DFunction and returns it.
*
* @param profileFunctionName :: Profile function name.
* @param peakCollection :: Peak collection with peaks to be used in the fit.
* @return :: A Poldi2DFunction with peak profile functions.
*/
Poldi2DFunction_sptr PoldiFitPeaks2D::getFunctionIndividualPeaks(
std::string profileFunctionName,
const PoldiPeakCollection_sptr &peakCollection) const {
auto mdFunction = boost::make_shared<Poldi2DFunction>();
for (size_t i = 0; i < peakCollection->peakCount(); ++i) {
PoldiPeak_sptr peak = peakCollection->peak(i);
boost::shared_ptr<PoldiSpectrumDomainFunction> peakFunction =
boost::dynamic_pointer_cast<PoldiSpectrumDomainFunction>(
FunctionFactory::Instance().createFunction(
"PoldiSpectrumDomainFunction"));
if (!peakFunction) {
throw std::invalid_argument(
"Cannot process null pointer poldi function.");
}
peakFunction->setDecoratedFunction(profileFunctionName);
IPeakFunction_sptr wrappedProfile =
boost::dynamic_pointer_cast<IPeakFunction>(
peakFunction->getProfileFunction());
if (wrappedProfile) {
wrappedProfile->setCentre(peak->d());
wrappedProfile->setFwhm(peak->fwhm(PoldiPeak::AbsoluteD));
wrappedProfile->setIntensity(peak->intensity());
}
mdFunction->addFunction(peakFunction);
}
return mdFunction;
}
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());
}
/// Returns true if d-spacing of measured and candidate peak are less than three
/// sigma (of the candidate) apart.
bool PoldiIndexKnownCompounds::isCandidate(
const PoldiPeak_sptr &measuredPeak,
const PoldiPeak_sptr &possibleCandidate) const {
if (!measuredPeak || !possibleCandidate) {
throw std::invalid_argument("Cannot check null-peaks.");
}
return (fabs(static_cast<double>(measuredPeak->d()) -
possibleCandidate->d()) /
fwhmToSigma(possibleCandidate->fwhm(PoldiPeak::AbsoluteD))) < 3.0;
}
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;
}
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;
}
/**
* Return peak collection with integrated peaks
*
* This method takes a PoldiPeakCollection where the intensity is represented
* by the maximum. Then it takes the profile function stored in the peak
* collection, which must be the name of a registered
* IPeakFunction-implementation. The parameters height and fwhm are assigned,
* centre is set to 0 to avoid problems with the parameter transformation for
* the integration from -inf to inf. The profiles are integrated using
* a PeakFunctionIntegrator to the precision of 1e-10.
*
* The original peak collection is not modified, a new instance is created.
*
* @param rawPeakCollection :: PoldiPeakCollection
* @return PoldiPeakCollection with integrated intensities
*/
PoldiPeakCollection_sptr PoldiFitPeaks2D::getIntegratedPeakCollection(
const PoldiPeakCollection_sptr &rawPeakCollection) const {
if (!rawPeakCollection) {
throw std::invalid_argument(
"Cannot proceed with invalid PoldiPeakCollection.");
}
if (!isValidDeltaT(m_deltaT)) {
throw std::invalid_argument("Cannot proceed with invalid time bin size.");
}
if (!m_timeTransformer) {
throw std::invalid_argument(
"Cannot proceed with invalid PoldiTimeTransformer.");
}
if (rawPeakCollection->intensityType() == PoldiPeakCollection::Integral) {
/* Intensities are integral already - don't need to do anything,
* except cloning the collection, to make behavior consistent, since
* integrating also results in a new peak collection.
*/
return rawPeakCollection->clone();
}
/* If no profile function is specified, it's not possible to get integrated
* intensities at all and we try to use the one specified by the user
* instead.
*/
std::string profileFunctionName = rawPeakCollection->getProfileFunctionName();
if (!rawPeakCollection->hasProfileFunctionName()) {
profileFunctionName = getPropertyValue("PeakProfileFunction");
}
std::vector<std::string> allowedProfiles =
FunctionFactory::Instance().getFunctionNames<IPeakFunction>();
if (std::find(allowedProfiles.begin(), allowedProfiles.end(),
profileFunctionName) == allowedProfiles.end()) {
throw std::runtime_error(
"Cannot integrate peak profiles with invalid profile function.");
}
PoldiPeakCollection_sptr integratedPeakCollection =
boost::make_shared<PoldiPeakCollection>(PoldiPeakCollection::Integral);
integratedPeakCollection->setProfileFunctionName(profileFunctionName);
// Preserve unit cell, point group
assignCrystalData(integratedPeakCollection, rawPeakCollection);
for (size_t i = 0; i < rawPeakCollection->peakCount(); ++i) {
PoldiPeak_sptr peak = rawPeakCollection->peak(i);
IPeakFunction_sptr profileFunction =
boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(profileFunctionName));
profileFunction->setHeight(peak->intensity());
profileFunction->setFwhm(peak->fwhm(PoldiPeak::AbsoluteD));
PoldiPeak_sptr integratedPeak = peak->clone();
integratedPeak->setIntensity(UncertainValue(profileFunction->intensity()));
integratedPeakCollection->addPeak(integratedPeak);
}
return integratedPeakCollection;
}
bool PoldiFitPeaks1D2::peakIsAcceptable(const PoldiPeak_sptr &peak) const {
return peak->intensity() > 0 &&
peak->fwhm(PoldiPeak::Relative) < m_maxRelativeFwhm &&
peak->fwhm(PoldiPeak::Relative) > 0.001;
}