TableWorkspace_sptr PoldiPeakSummary::getInitializedResultWorkspace() const {
TableWorkspace_sptr peakResultWorkspace =
boost::dynamic_pointer_cast<TableWorkspace>(
WorkspaceFactory::Instance().createTable());
peakResultWorkspace->addColumn("str", "hkl");
peakResultWorkspace->addColumn("str", "Q");
peakResultWorkspace->addColumn("str", "d");
peakResultWorkspace->addColumn("double", "deltaD/d *10^3");
peakResultWorkspace->addColumn("str", "FWHM rel. *10^3");
peakResultWorkspace->addColumn("str", "Intensity");
return peakResultWorkspace;
}
/**
* Creates Dead Time Table using all the data between begin and end.
* @param specToLoad :: vector containing the spectrum numbers to load
* @param deadTimes :: vector containing the corresponding dead times
* @return Dead Time Table create using the data
*/
TableWorkspace_sptr
LoadMuonNexus1::createDeadTimeTable(std::vector<int> specToLoad,
std::vector<double> deadTimes) {
TableWorkspace_sptr deadTimeTable =
boost::dynamic_pointer_cast<TableWorkspace>(
WorkspaceFactory::Instance().createTable("TableWorkspace"));
deadTimeTable->addColumn("int", "spectrum");
deadTimeTable->addColumn("double", "dead-time");
for (size_t i = 0; i<specToLoad.size(); i++) {
TableRow row = deadTimeTable->appendRow();
row << specToLoad[i] << deadTimes[i];
}
return deadTimeTable;
}
/// Create a TableWorkspace for the statistics with appropriate columns or get
/// one from the ADS.
ITableWorkspace_sptr
SortHKL::getStatisticsTable(const std::string &name) const {
TableWorkspace_sptr tablews;
// Init or append to a table workspace
bool append = getProperty("Append");
if (append && AnalysisDataService::Instance().doesExist(name)) {
tablews = AnalysisDataService::Instance().retrieveWS<TableWorkspace>(name);
} else {
tablews = boost::make_shared<TableWorkspace>();
tablews->addColumn("str", "Resolution Shell");
tablews->addColumn("int", "No. of Unique Reflections");
tablews->addColumn("double", "Resolution Min");
tablews->addColumn("double", "Resolution Max");
tablews->addColumn("double", "Multiplicity");
tablews->addColumn("double", "Mean ((I)/sd(I))");
tablews->addColumn("double", "Rmerge");
tablews->addColumn("double", "Rpim");
tablews->addColumn("double", "Data Completeness");
}
return tablews;
}
/** Fit background function
*/
void ProcessBackground::fitBackgroundFunction(std::string bkgdfunctiontype) {
// Get background type and create bakground function
BackgroundFunction_sptr bkgdfunction =
createBackgroundFunction(bkgdfunctiontype);
int bkgdorder = getProperty("OutputBackgroundOrder");
bkgdfunction->setAttributeValue("n", bkgdorder);
if (bkgdfunctiontype == "Chebyshev") {
double xmin = m_outputWS->readX(0).front();
double xmax = m_outputWS->readX(0).back();
g_log.information() << "Chebyshev Fit range: " << xmin << ", " << xmax
<< "\n";
bkgdfunction->setAttributeValue("StartX", xmin);
bkgdfunction->setAttributeValue("EndX", xmax);
}
g_log.information() << "Fit selected background " << bkgdfunctiontype
<< " to data workspace with "
<< m_outputWS->getNumberHistograms() << " spectra."
<< "\n";
// Fit input (a few) background pionts to get initial guess
API::IAlgorithm_sptr fit;
try {
fit = this->createChildAlgorithm("Fit", 0.9, 1.0, true);
} catch (Exception::NotFoundError &) {
g_log.error() << "Requires CurveFitting library." << std::endl;
throw;
}
g_log.information() << "Fitting background function: "
<< bkgdfunction->asString() << "\n";
double startx = m_lowerBound;
double endx = m_upperBound;
fit->setProperty("Function",
boost::dynamic_pointer_cast<API::IFunction>(bkgdfunction));
fit->setProperty("InputWorkspace", m_outputWS);
fit->setProperty("WorkspaceIndex", 0);
fit->setProperty("MaxIterations", 500);
fit->setProperty("StartX", startx);
fit->setProperty("EndX", endx);
fit->setProperty("Minimizer", "Levenberg-MarquardtMD");
fit->setProperty("CostFunction", "Least squares");
fit->executeAsChildAlg();
// Get fit status and chi^2
std::string fitStatus = fit->getProperty("OutputStatus");
bool allowedfailure = (fitStatus.find("cannot") < fitStatus.size()) &&
(fitStatus.find("tolerance") < fitStatus.size());
if (fitStatus.compare("success") != 0 && !allowedfailure) {
g_log.error() << "ProcessBackground: Fit Status = " << fitStatus
<< ". Not to update fit result" << std::endl;
throw std::runtime_error("Bad Fit");
}
const double chi2 = fit->getProperty("OutputChi2overDoF");
g_log.information() << "Fit background: Fit Status = " << fitStatus
<< ", chi2 = " << chi2 << "\n";
// Get out the parameter names
API::IFunction_sptr funcout = fit->getProperty("Function");
TableWorkspace_sptr outbkgdparws = boost::make_shared<TableWorkspace>();
outbkgdparws->addColumn("str", "Name");
outbkgdparws->addColumn("double", "Value");
TableRow typerow = outbkgdparws->appendRow();
typerow << bkgdfunctiontype << 0.;
vector<string> parnames = funcout->getParameterNames();
size_t nparam = funcout->nParams();
for (size_t i = 0; i < nparam; ++i) {
TableRow newrow = outbkgdparws->appendRow();
newrow << parnames[i] << funcout->getParameter(i);
}
TableRow chi2row = outbkgdparws->appendRow();
chi2row << "Chi-square" << chi2;
g_log.information() << "Set table workspace (#row = "
<< outbkgdparws->rowCount()
<< ") to OutputBackgroundParameterTable. "
<< "\n";
setProperty("OutputBackgroundParameterWorkspace", outbkgdparws);
// Set output workspace
const MantidVec &vecX = m_outputWS->readX(0);
const MantidVec &vecY = m_outputWS->readY(0);
FunctionDomain1DVector domain(vecX);
FunctionValues values(domain);
funcout->function(domain, values);
MantidVec &dataModel = m_outputWS->dataY(1);
MantidVec &dataDiff = m_outputWS->dataY(2);
for (size_t i = 0; i < dataModel.size(); ++i) {
dataModel[i] = values[i];
dataDiff[i] = vecY[i] - dataModel[i];
}
return;
}
/** Fits each spectrum in the workspace to f(x) = A * sin( w * x + p)
* @param ws :: [input] The workspace to fit
* @param freq :: [input] Hint for the frequency (w)
* @param groupName :: [input] The name of the output workspace group
* @param resTab :: [output] Table workspace storing the asymmetries and phases
* @param resGroup :: [output] Workspace group storing the fitting results
*/
void CalMuonDetectorPhases::fitWorkspace(const API::MatrixWorkspace_sptr &ws,
double freq, std::string groupName,
API::ITableWorkspace_sptr resTab,
API::WorkspaceGroup_sptr &resGroup) {
int nhist = static_cast<int>(ws->getNumberHistograms());
// Create the fitting function f(x) = A * sin ( w * x + p )
// The same function and initial parameters are used for each fit
std::string funcStr = createFittingFunction(freq, true);
// Set up results table
resTab->addColumn("int", "Spectrum number");
resTab->addColumn("double", "Asymmetry");
resTab->addColumn("double", "Phase");
const auto &indexInfo = ws->indexInfo();
// Loop through fitting all spectra individually
const static std::string success = "success";
for (int wsIndex = 0; wsIndex < nhist; wsIndex++) {
reportProgress(wsIndex, nhist);
const auto &yValues = ws->y(wsIndex);
auto emptySpectrum = std::all_of(yValues.begin(), yValues.end(),
[](double value) { return value == 0.; });
if (emptySpectrum) {
g_log.warning("Spectrum " + std::to_string(wsIndex) + " is empty");
TableWorkspace_sptr tab = boost::make_shared<TableWorkspace>();
tab->addColumn("str", "Name");
tab->addColumn("double", "Value");
tab->addColumn("double", "Error");
for (int j = 0; j < 4; j++) {
API::TableRow row = tab->appendRow();
if (j == PHASE_ROW) {
row << "dummy" << 0.0 << 0.0;
} else {
row << "dummy" << ASYMM_ERROR << 0.0;
}
}
extractDetectorInfo(*tab, *resTab, indexInfo.spectrumNumber(wsIndex));
} else {
auto fit = createChildAlgorithm("Fit");
fit->initialize();
fit->setPropertyValue("Function", funcStr);
fit->setProperty("InputWorkspace", ws);
fit->setProperty("WorkspaceIndex", wsIndex);
fit->setProperty("CreateOutput", true);
fit->setPropertyValue("Output", groupName);
fit->execute();
std::string status = fit->getProperty("OutputStatus");
if (!fit->isExecuted()) {
std::ostringstream error;
error << "Fit failed for spectrum at workspace index " << wsIndex;
error << ": " << status;
throw std::runtime_error(error.str());
} else if (status != success) {
g_log.warning("Fit failed for spectrum at workspace index " +
std::to_string(wsIndex) + ": " + status);
}
API::MatrixWorkspace_sptr fitOut = fit->getProperty("OutputWorkspace");
resGroup->addWorkspace(fitOut);
API::ITableWorkspace_sptr tab = fit->getProperty("OutputParameters");
// Now we have our fitting results stored in tab
// but we need to extract the relevant information, i.e.
// the detector phases (parameter 'p') and asymmetries ('A')
extractDetectorInfo(*tab, *resTab, indexInfo.spectrumNumber(wsIndex));
}
}
}