/**
* Gets the energy mode from a workspace based on the X unit.
*
* Units of dSpacing typically denote diffraction, hence Elastic.
* All other units default to spectroscopy, therefore Indirect.
*
* @param ws Pointer to the workspace
* @return Energy mode
*/
std::string IndirectTab::getEMode(Mantid::API::MatrixWorkspace_sptr ws) {
Mantid::Kernel::Unit_sptr xUnit = ws->getAxis(0)->unit();
std::string xUnitName = xUnit->caption();
g_log.debug() << "X unit name is: " << xUnitName << '\n';
if (boost::algorithm::find_first(xUnitName, "d-Spacing"))
return "Elastic";
return "Indirect";
}
bool ApplyPaalmanPings::validate() {
UserInputValidator uiv;
uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSample);
MatrixWorkspace_sptr sampleWs;
bool useCan = m_uiForm.ckUseCan->isChecked();
bool useCorrections = m_uiForm.ckUseCorrections->isChecked();
if (!(useCan || useCorrections))
uiv.addErrorMessage("Must use either container subtraction or corrections");
if (useCan) {
uiv.checkDataSelectorIsValid("Container", m_uiForm.dsContainer);
// Check can and sample workspaces are the same "type" (reduced or S(Q, w))
QString sample = m_uiForm.dsSample->getCurrentDataName();
QString sampleType =
sample.right(sample.length() - sample.lastIndexOf("_"));
QString container = m_uiForm.dsContainer->getCurrentDataName();
QString containerType =
container.right(container.length() - container.lastIndexOf("_"));
g_log.debug() << "Sample type is: " << sampleType.toStdString() << '\n';
g_log.debug() << "Can type is: " << containerType.toStdString() << '\n';
if (containerType != sampleType)
uiv.addErrorMessage(
"Sample and can workspaces must contain the same type of data.");
}
if (useCorrections) {
if (m_uiForm.dsCorrections->getCurrentDataName().compare("") == 0) {
uiv.addErrorMessage(
"Use Correction must contain a corrections file or workspace.");
} else {
QString correctionsWsName = m_uiForm.dsCorrections->getCurrentDataName();
WorkspaceGroup_sptr corrections =
AnalysisDataService::Instance().retrieveWS<WorkspaceGroup>(
correctionsWsName.toStdString());
for (size_t i = 0; i < corrections->size(); i++) {
// Check it is a MatrixWorkspace
MatrixWorkspace_sptr factorWs =
boost::dynamic_pointer_cast<MatrixWorkspace>(
corrections->getItem(i));
if (!factorWs) {
QString msg = "Correction factor workspace " + QString::number(i) +
" is not a MatrixWorkspace";
uiv.addErrorMessage(msg);
continue;
}
// Check X unit is wavelength
Mantid::Kernel::Unit_sptr xUnit = factorWs->getAxis(0)->unit();
if (xUnit->caption() != "Wavelength") {
QString msg = "Correction factor workspace " +
QString::fromStdString(factorWs->name()) +
" is not in wavelength";
uiv.addErrorMessage(msg);
}
}
}
}
// Show errors if there are any
if (!uiv.isAllInputValid())
emit showMessageBox(uiv.generateErrorMessage());
return uiv.isAllInputValid();
}
void CalculatePaalmanPings::run() {
// Get correct corrections algorithm
auto sampleShape = m_uiForm.cbSampleShape->currentText();
auto algorithmName = sampleShape.replace(" ", "") + "PaalmanPingsCorrection";
algorithmName = algorithmName.replace(
"Annulus", "Cylinder"); // Use the cylinder algorithm for annulus
API::BatchAlgorithmRunner::AlgorithmRuntimeProps absCorProps;
auto absCorAlgo =
AlgorithmManager::Instance().create(algorithmName.toStdString());
absCorAlgo->initialize();
// Sample details
auto sampleWsName = m_uiForm.dsSample->getCurrentDataName();
MatrixWorkspace_sptr sampleWs =
AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
sampleWsName.toStdString());
const auto emode = m_uiForm.cbEmode->currentText();
absCorAlgo->setProperty("EMode", emode.toStdString());
const auto efixed = m_uiForm.doubleEfixed->value();
absCorAlgo->setProperty("EFixed", efixed);
const long int numwave = m_uiForm.spNwave->value();
absCorAlgo->setProperty("NumberWavelengths", numwave);
const bool inter = m_uiForm.cbInterpolate->isChecked();
absCorAlgo->setProperty("Interpolate", inter);
// If not in wavelength then do conversion
const auto sampleXUnit = sampleWs->getAxis(0)->unit();
if (sampleXUnit->caption() != "Wavelength" && emode != "Efixed") {
g_log.information(
"Sample workspace not in wavelength, need to convert to continue.");
absCorProps["SampleWorkspace"] =
addConvertUnitsStep(sampleWs, "Wavelength");
} else {
absCorProps["SampleWorkspace"] = sampleWsName.toStdString();
}
absCorAlgo->setProperty(
"SampleDensityType",
m_uiForm.cbSampleDensity->currentText().toStdString());
absCorAlgo->setProperty("SampleDensity", m_uiForm.spSampleDensity->value());
absCorAlgo->setProperty(
"SampleChemicalFormula",
m_uiForm.leSampleChemicalFormula->text().toStdString());
addShapeSpecificSampleOptions(absCorAlgo, sampleShape);
// Can details
if (m_uiForm.ckUseCan->isChecked()) {
const auto canWsName =
m_uiForm.dsContainer->getCurrentDataName().toStdString();
MatrixWorkspace_sptr canWs =
AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(canWsName);
// If not in wavelength then do conversion
Mantid::Kernel::Unit_sptr canXUnit = canWs->getAxis(0)->unit();
if (canXUnit->caption() != "Wavelength" && emode != "Efixed") {
g_log.information("Container workspace not in wavelength, need to "
"convert to continue.");
absCorProps["CanWorkspace"] = addConvertUnitsStep(canWs, "Wavelength");
} else {
absCorProps["CanWorkspace"] = canWsName;
}
absCorAlgo->setProperty("CanDensityType",
m_uiForm.cbCanDensity->currentText().toStdString());
absCorAlgo->setProperty("CanDensity", m_uiForm.spCanDensity->value());
const auto canChemicalFormula = m_uiForm.leCanChemicalFormula->text();
absCorAlgo->setProperty("CanChemicalFormula",
canChemicalFormula.toStdString());
addShapeSpecificCanOptions(absCorAlgo, sampleShape);
}
// Generate workspace names
auto nameCutIndex = sampleWsName.lastIndexOf("_");
if (nameCutIndex == -1)
nameCutIndex = sampleWsName.length();
QString correctionType;
switch (m_uiForm.cbSampleShape->currentIndex()) {
case 0:
correctionType = "flt";
break;
case 1:
correctionType = "cyl";
break;
case 2:
correctionType = "ann";
break;
}
const auto outputWsName =
sampleWsName.left(nameCutIndex) + "_" + correctionType + "_abs";
absCorAlgo->setProperty("OutputWorkspace", outputWsName.toStdString());
// Add corrections algorithm to queue
m_batchAlgoRunner->addAlgorithm(absCorAlgo, absCorProps);
// Run algorithm queue
connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
SLOT(absCorComplete(bool)));
m_batchAlgoRunner->executeBatchAsync();
// Set the result workspace for Python script export
m_pythonExportWsName = outputWsName.toStdString();
}