void Load::loadMultipleFiles() {
// allFilenames contains "rows" of filenames. If the row has more than 1 file
// in it
// then that row is to be summed across each file in the row
const std::vector<std::vector<std::string>> allFilenames =
getProperty("Filename");
std::string outputWsName = getProperty("OutputWorkspace");
std::vector<std::string> wsNames(allFilenames.size());
std::transform(allFilenames.begin(), allFilenames.end(), wsNames.begin(),
generateWsNameFromFileNames);
auto wsName = wsNames.cbegin();
assert(allFilenames.size() == wsNames.size());
std::vector<API::Workspace_sptr> loadedWsList;
loadedWsList.reserve(allFilenames.size());
Workspace_sptr tempWs;
// Cycle through the filenames and wsNames.
for (auto filenames = allFilenames.cbegin(); filenames != allFilenames.cend();
++filenames, ++wsName) {
auto filename = filenames->cbegin();
Workspace_sptr sumWS = loadFileToWs(*filename, *wsName);
++filename;
for (; filename != filenames->cend(); ++filename) {
tempWs = loadFileToWs(*filename, "__@loadsum_temp@");
sumWS = plusWs(sumWS, tempWs);
}
API::WorkspaceGroup_sptr group =
boost::dynamic_pointer_cast<WorkspaceGroup>(sumWS);
if (group) {
std::vector<std::string> childWsNames = group->getNames();
auto childWsName = childWsNames.begin();
size_t count = 1;
for (; childWsName != childWsNames.end(); ++childWsName, ++count) {
Workspace_sptr childWs = group->getItem(*childWsName);
const std::string childName =
group->getName() + "_" + std::to_string(count);
API::AnalysisDataService::Instance().addOrReplace(childName, childWs);
// childWs->setName(group->getName() + "_" +
// boost::lexical_cast<std::string>(count));
}
}
// Add the sum to the list of loaded workspace names.
loadedWsList.push_back(sumWS);
}
// If we only have one loaded ws, set it as the output.
if (loadedWsList.size() == 1) {
setProperty("OutputWorkspace", loadedWsList[0]);
AnalysisDataService::Instance().rename(loadedWsList[0]->getName(),
outputWsName);
}
// Else we have multiple loaded workspaces - group them and set the group as
// output.
else {
API::WorkspaceGroup_sptr group = groupWsList(loadedWsList);
setProperty("OutputWorkspace", group);
std::vector<std::string> childWsNames = group->getNames();
size_t count = 1;
for (auto &childWsName : childWsNames) {
if (childWsName == outputWsName) {
Mantid::API::Workspace_sptr child = group->getItem(childWsName);
// child->setName(child->getName() + "_" +
// boost::lexical_cast<std::string>(count));
const std::string childName =
child->getName() + "_" + std::to_string(count);
API::AnalysisDataService::Instance().addOrReplace(childName, child);
count++;
}
}
childWsNames = group->getNames();
count = 1;
for (auto &childWsName : childWsNames) {
Workspace_sptr childWs = group->getItem(childWsName);
std::string outWsPropName = "OutputWorkspace_" + std::to_string(count);
++count;
declareProperty(Kernel::make_unique<WorkspaceProperty<Workspace>>(
outWsPropName, childWsName, Direction::Output));
setProperty(outWsPropName, childWs);
}
}
// Clean up.
if (tempWs) {
Algorithm_sptr alg =
AlgorithmManager::Instance().createUnmanaged("DeleteWorkspace");
alg->initialize();
alg->setChild(true);
alg->setProperty("Workspace", tempWs);
alg->execute();
}
}
/// Execute the algorithm
void SassenaFFT::exec()
{
const std::string gwsName = this->getPropertyValue("InputWorkspace");
API::WorkspaceGroup_sptr gws = this->getProperty("InputWorkspace");
const std::string ftqReName = gwsName + "_fqt.Re";
const std::string ftqImName = gwsName + "_fqt.Im";
// Make sure the intermediate structure factor is there
if(!gws->contains(ftqReName) )
{
const std::string errMessg = "workspace "+gwsName+" does not contain an intermediate structure factor";
this->g_log.error(errMessg);
throw Kernel::Exception::NotFoundError("group workspace does not contain",ftqReName);
}
// Retrieve the real and imaginary parts of the intermediate scattering function
DataObjects::Workspace2D_sptr fqtRe = boost::dynamic_pointer_cast<DataObjects::Workspace2D>( gws->getItem( ftqReName ) );
DataObjects::Workspace2D_sptr fqtIm = boost::dynamic_pointer_cast<DataObjects::Workspace2D>( gws->getItem( ftqImName ) );
// Calculate the FFT for all spectra, retaining only the real part since F(q,-t) = F*(q,t)
int part=3; // extract the real part of the transform, assuming I(Q,t) is real
const std::string sqwName = gwsName + "_sqw";
API::IAlgorithm_sptr fft = this->createChildAlgorithm("ExtractFFTSpectrum");
fft->setProperty<DataObjects::Workspace2D_sptr>("InputWorkspace", fqtRe);
if( !this->getProperty("FFTonlyRealPart") )
{
part=0; // extract the real part of the transform, assuming I(Q,t) is complex
fft->setProperty<DataObjects::Workspace2D_sptr>("InputImagWorkspace", fqtIm);
}
fft->setPropertyValue("OutputWorkspace", sqwName );
fft->setProperty<int>("FFTPart",part); // extract the real part
fft->executeAsChildAlg();
API::MatrixWorkspace_sptr sqw0 = fft->getProperty("OutputWorkspace");
DataObjects::Workspace2D_sptr sqw = boost::dynamic_pointer_cast<DataObjects::Workspace2D>( sqw0 );
API::AnalysisDataService::Instance().addOrReplace( sqwName, sqw );
// Transform the X-axis to appropriate dimensions
// We assume the units of the intermediate scattering function are in picoseconds
// The resulting frequency unit is in mili-eV, thus use m_ps2meV
API::IAlgorithm_sptr scaleX = this->createChildAlgorithm("ScaleX");
scaleX->setProperty<DataObjects::Workspace2D_sptr>("InputWorkspace",sqw);
scaleX->setProperty<double>("Factor", m_ps2meV);
scaleX->setProperty<DataObjects::Workspace2D_sptr>("OutputWorkspace", sqw);
scaleX->executeAsChildAlg();
//Do we apply the detailed balance condition exp(E/(2*kT)) ?
if( this->getProperty("DetailedBalance") )
{
double T = this->getProperty("Temp");
// The ExponentialCorrection algorithm assumes the form C0*exp(-C1*x). Note the explicit minus in the exponent
API::IAlgorithm_sptr ec = this->createChildAlgorithm("ExponentialCorrection");
ec->setProperty<DataObjects::Workspace2D_sptr>("InputWorkspace", sqw);
ec->setProperty<DataObjects::Workspace2D_sptr>("OutputWorkspace", sqw);
ec->setProperty<double>("C0",1.0);
ec->setProperty<double>("C1",-1.0/(2.0*T*m_T2ueV)); // Temperature in units of ueV
ec->setPropertyValue("Operation","Multiply");
ec->executeAsChildAlg();
}
// Set the Energy unit for the X-axis
sqw->getAxis(0)->unit() = Kernel::UnitFactory::Instance().create("DeltaE");
// Add to group workspace, except if we are replacing the workspace. In this case, the group workspace
// is already notified of the changes by the analysis data service.
if(!gws->contains(sqwName))
{
gws->add( sqwName );
}
else
{
this->g_log.information("Workspace "+sqwName+" replaced with new contents");
}
}