/** * Create an output histo workspace filled with data simulated with the fitting * function. * @param baseName :: The base name for the workspace * @param function :: The function used for the calculation * @param inputWorkspace :: The input workspace * @param outputWorkspacePropertyName :: The property name */ boost::shared_ptr<API::Workspace> FitMD::createHistoOutputWorkspace( const std::string &baseName, API::IFunction_sptr function, API::IMDHistoWorkspace_const_sptr inputWorkspace, const std::string &outputWorkspacePropertyName) { // have to cast const away to be able to pass the workspace to the algorithm API::IMDHistoWorkspace_sptr nonConstInputWS = boost::const_pointer_cast<API::IMDHistoWorkspace, const API::IMDHistoWorkspace>(inputWorkspace); // evaluate the function on the input workspace auto alg = API::AlgorithmFactory::Instance().create("EvaluateMDFunction", -1); alg->setChild(true); alg->setRethrows(true); alg->initialize(); alg->setProperty("Function", function); alg->setProperty("InputWorkspace", nonConstInputWS); alg->setProperty("OutputWorkspace", "__FitMD_createHistoOutputWorkspace_outputWorkspace"); alg->execute(); // get the result API::IMDHistoWorkspace_sptr outputWorkspace = alg->getProperty("OutputWorkspace"); // Store it if (!outputWorkspacePropertyName.empty()) { declareProperty( new API::WorkspaceProperty<API::IMDHistoWorkspace>( outputWorkspacePropertyName, "", Direction::Output), "Name of the output Workspace holding resulting simulated spectrum"); m_manager->setPropertyValue(outputWorkspacePropertyName, baseName + "Workspace"); m_manager->setProperty(outputWorkspacePropertyName, outputWorkspace); } return outputWorkspace; }
/** * Start fitting process. */ void MuonSequentialFitDialog::startFit() { if ( m_state != Stopped ) throw std::runtime_error("Couln't start: already running"); setState(Preparing); // Explicitly run the file search. This might be needed when Start is clicked straigh after // editing the run box. In that case, lost focus event might not be processed yet and search // might not have been started yet. Otherwise, search is not done as the widget sees that it // has not been changed. Taken from LoadDialog.cpp:124. m_ui.runs->findFiles(); // Wait for file search to finish. while ( m_ui.runs->isSearching() ) { QApplication::processEvents(); } // To process events from the finished thread QApplication::processEvents(); // Validate input fields if ( ! isInputValid() ) { QMessageBox::critical(this, "Input is not valid", "One or more input fields are invalid.\n\nInvalid fields are marked with a '*'."); setState(Stopped); return; } QStringList runFilenames = m_ui.runs->getFilenames(); const std::string label = m_ui.labelInput->text().toStdString(); const std::string labelGroupName = SEQUENTIAL_PREFIX + label; AnalysisDataServiceImpl& ads = AnalysisDataService::Instance(); if ( ads.doesExist(labelGroupName) ) { QMessageBox::StandardButton answer = QMessageBox::question(this, "Label already exists", "Label you specified was used for one of the previous fits. Do you want to overwrite it?", QMessageBox::Yes | QMessageBox::Cancel); if ( answer != QMessageBox::Yes ) { setState(Stopped); return; } ads.deepRemoveGroup(labelGroupName); } // Create a group for label ads.add(labelGroupName, boost::make_shared<WorkspaceGroup>()); // Tell progress bar how many iterations we will need to make and reset it m_ui.progress->setRange( 0, runFilenames.size() ); m_ui.progress->setFormat("%p%"); m_ui.progress->setValue(0); // Clear diagnosis table for new fit m_ui.diagnosisTable->setRowCount(0); // Get fit function as specified by user in the fit browser IFunction_sptr fitFunction = FunctionFactory::Instance().createInitialized( m_fitPropBrowser->getFittingFunction()->asString() ); // Whether we should use initial function for every fit bool useInitFitFunction = (m_ui.paramTypeGroup->checkedButton() == m_ui.paramTypeInitial); setState(Running); m_stopRequested = false; for ( auto fileIt = runFilenames.constBegin(); fileIt != runFilenames.constEnd(); ++fileIt ) { // Process events (so that Stop button press is processed) QApplication::processEvents(); // Stop if requested by user if ( m_stopRequested ) break; MatrixWorkspace_sptr ws; try { auto load = AlgorithmManager::Instance().create("MuonLoad"); load->initialize(); load->setChild(true); load->setRethrows(true); load->updatePropertyValues(*m_loadAlg); load->setPropertyValue("Filename", fileIt->toStdString()); load->setPropertyValue("OutputWorkspace", "__YouDontSeeMeIAmNinja"); if (m_fitPropBrowser->rawData()) // TODO: or vice verca? load->setPropertyValue("RebinParams", ""); load->execute(); ws = load->getProperty("OutputWorkspace"); } catch (...) { QMessageBox::critical( this, "Loading failed", "Unable to load one of the files.\n\nCheck log for details"); break; } const std::string runTitle = getRunTitle(ws); const std::string wsBaseName = labelGroupName + "_" + runTitle; IFunction_sptr functionToFit; if ( useInitFitFunction ) // Create a copy so that the original function is not changed functionToFit = FunctionFactory::Instance().createInitialized( fitFunction->asString() ); else // Use the same function over and over, so that previous fitted params are used for the next fit functionToFit = fitFunction; IAlgorithm_sptr fit = AlgorithmManager::Instance().create("Fit"); fit->setRethrows(true); try { // Set function. Gets updated when fit is done. fit->setProperty("Function", functionToFit); fit->setProperty("InputWorkspace", ws); fit->setProperty("Output", wsBaseName); // We should have one spectra only in the workspace, so use the first one. fit->setProperty("WorkspaceIndex", 0); // Various properties from the fit prop. browser fit->setProperty("StartX", m_fitPropBrowser->startX()); fit->setProperty("EndX", m_fitPropBrowser->endX()); fit->setProperty("Minimizer", m_fitPropBrowser->minimizer()); fit->setProperty("CostFunction", m_fitPropBrowser->costFunction()); fit->execute(); } catch(...) { QMessageBox::critical(this, "Fitting failed", "Unable to fit one of the files.\n\nCheck log for details"); break; } // Make sure created fit workspaces end-up in the group // TODO: this really should use loop ads.addToGroup(labelGroupName, wsBaseName + "_NormalisedCovarianceMatrix"); ads.addToGroup(labelGroupName, wsBaseName + "_Parameters"); ads.addToGroup(labelGroupName, wsBaseName + "_Workspace"); // Copy log values auto fitWs = ads.retrieveWS<MatrixWorkspace>(wsBaseName + "_Workspace"); fitWs->copyExperimentInfoFrom(ws.get()); // Add information about the fit to the diagnosis table addDiagnosisEntry(runTitle, fit->getProperty("OutputChi2OverDof"), functionToFit); // Update progress m_ui.progress->setFormat("%p% - " + QString::fromStdString(runTitle) ); m_ui.progress->setValue( m_ui.progress->value() + 1 ); } setState(Stopped); }