diff --git a/MantidQt/CustomInterfaces/src/Indirect/IqtFit.cpp b/MantidQt/CustomInterfaces/src/Indirect/IqtFit.cpp
index 73551bd016c94b0fe116358e3a8051c4b20dd6a6..50a15e9f3e337ede61b2cec93184f7237eafe548 100644
--- a/MantidQt/CustomInterfaces/src/Indirect/IqtFit.cpp
+++ b/MantidQt/CustomInterfaces/src/Indirect/IqtFit.cpp
@@ -17,881 +17,902 @@
using namespace Mantid::API;
-namespace
-{
- Mantid::Kernel::Logger g_log("IqtFit");
+namespace {
+Mantid::Kernel::Logger g_log("IqtFit");
}
-namespace MantidQt
-{
-namespace CustomInterfaces
-{
-namespace IDA
-{
- IqtFit::IqtFit(QWidget * parent) :
- IndirectDataAnalysisTab(parent),
- m_stringManager(NULL), m_ffTree(NULL),
- m_ffRangeManager(NULL),
- m_fixedProps(),
- m_ffInputWS(), m_ffOutputWS(),
- m_ffInputWSName(),
- m_ties()
- {
- m_uiForm.setupUi(parent);
- }
-
- void IqtFit::setup()
- {
- m_stringManager = new QtStringPropertyManager(m_parentWidget);
-
- m_ffTree = new QtTreePropertyBrowser(m_parentWidget);
- m_uiForm.properties->addWidget(m_ffTree);
-
- auto fitRangeSelector = m_uiForm.ppPlot->addRangeSelector("FuryFitRange");
- connect(fitRangeSelector, SIGNAL(minValueChanged(double)), this, SLOT(xMinSelected(double)));
- connect(fitRangeSelector, SIGNAL(maxValueChanged(double)), this, SLOT(xMaxSelected(double)));
+namespace MantidQt {
+namespace CustomInterfaces {
+namespace IDA {
+IqtFit::IqtFit(QWidget *parent)
+ : IndirectDataAnalysisTab(parent), m_stringManager(NULL), m_ffTree(NULL),
+ m_ffRangeManager(NULL), m_fixedProps(), m_ffInputWS(), m_ffOutputWS(),
+ m_ffInputWSName(), m_ties() {
+ m_uiForm.setupUi(parent);
+}
- auto backgroundRangeSelector = m_uiForm.ppPlot->addRangeSelector("FuryFitBackground",
- MantidWidgets::RangeSelector::YSINGLE);
- backgroundRangeSelector->setRange(0.0,1.0);
- backgroundRangeSelector->setColour(Qt::darkGreen);
- connect(backgroundRangeSelector, SIGNAL(minValueChanged(double)), this, SLOT(backgroundSelected(double)));
+void IqtFit::setup() {
+ m_stringManager = new QtStringPropertyManager(m_parentWidget);
+
+ m_ffTree = new QtTreePropertyBrowser(m_parentWidget);
+ m_uiForm.properties->addWidget(m_ffTree);
+
+ auto fitRangeSelector = m_uiForm.ppPlot->addRangeSelector("FuryFitRange");
+ connect(fitRangeSelector, SIGNAL(minValueChanged(double)), this,
+ SLOT(xMinSelected(double)));
+ connect(fitRangeSelector, SIGNAL(maxValueChanged(double)), this,
+ SLOT(xMaxSelected(double)));
+
+ auto backgroundRangeSelector = m_uiForm.ppPlot->addRangeSelector(
+ "FuryFitBackground", MantidWidgets::RangeSelector::YSINGLE);
+ backgroundRangeSelector->setRange(0.0, 1.0);
+ backgroundRangeSelector->setColour(Qt::darkGreen);
+ connect(backgroundRangeSelector, SIGNAL(minValueChanged(double)), this,
+ SLOT(backgroundSelected(double)));
+
+ // setupTreePropertyBrowser
+ m_ffRangeManager = new QtDoublePropertyManager(m_parentWidget);
+
+ m_ffTree->setFactoryForManager(m_blnManager, m_blnEdFac);
+ m_ffTree->setFactoryForManager(m_dblManager, m_dblEdFac);
+ m_ffTree->setFactoryForManager(m_ffRangeManager, m_dblEdFac);
+
+ m_properties["StartX"] = m_ffRangeManager->addProperty("StartX");
+ m_ffRangeManager->setDecimals(m_properties["StartX"], NUM_DECIMALS);
+ m_properties["EndX"] = m_ffRangeManager->addProperty("EndX");
+ m_dblManager->setDecimals(m_properties["EndX"], NUM_DECIMALS);
+ m_properties["MaxIterations"] = m_dblManager->addProperty("Max Iterations");
+ m_dblManager->setDecimals(m_properties["MaxIterations"], 0);
+ m_dblManager->setValue(m_properties["MaxIterations"], 500);
+
+ // FABADA
+ m_properties["FABADA"] = m_grpManager->addProperty("Bayesian");
+ m_properties["UseFABADA"] = m_blnManager->addProperty("Use FABADA");
+ m_properties["FABADA"]->addSubProperty(m_properties["UseFABADA"]);
+ m_properties["OutputFABADAChain"] = m_blnManager->addProperty("Output Chain");
+ m_properties["FABADAChainLength"] = m_dblManager->addProperty("Chain Length");
+ m_dblManager->setDecimals(m_properties["FABADAChainLength"], 0);
+ m_dblManager->setValue(m_properties["FABADAChainLength"], 10000);
+ m_properties["FABADAConvergenceCriteria"] =
+ m_dblManager->addProperty("Convergence Criteria");
+ m_dblManager->setValue(m_properties["FABADAConvergenceCriteria"], 0.1);
+ m_properties["FABADAJumpAcceptanceRate"] =
+ m_dblManager->addProperty("Acceptance Rate");
+ m_dblManager->setValue(m_properties["FABADAJumpAcceptanceRate"], 0.25);
+ m_ffTree->addProperty(m_properties["FABADA"]);
+
+ connect(m_ffRangeManager, SIGNAL(valueChanged(QtProperty *, double)), this,
+ SLOT(propertyChanged(QtProperty *, double)));
+ connect(m_dblManager, SIGNAL(valueChanged(QtProperty *, double)), this,
+ SLOT(propertyChanged(QtProperty *, double)));
+
+ m_properties["LinearBackground"] =
+ m_grpManager->addProperty("LinearBackground");
+ m_properties["BackgroundA0"] = m_ffRangeManager->addProperty("A0");
+ m_ffRangeManager->setDecimals(m_properties["BackgroundA0"], NUM_DECIMALS);
+ m_properties["LinearBackground"]->addSubProperty(
+ m_properties["BackgroundA0"]);
+
+ m_properties["Exponential1"] = createExponential("Exponential1");
+ m_properties["Exponential2"] = createExponential("Exponential2");
+
+ m_properties["StretchedExp"] = createStretchedExp("StretchedExp");
+
+ m_ffRangeManager->setMinimum(m_properties["BackgroundA0"], 0);
+ m_ffRangeManager->setMaximum(m_properties["BackgroundA0"], 1);
+
+ m_dblManager->setMinimum(m_properties["Exponential1.Intensity"], 0);
+ m_dblManager->setMaximum(m_properties["Exponential1.Intensity"], 1);
+
+ m_dblManager->setMinimum(m_properties["Exponential2.Intensity"], 0);
+ m_dblManager->setMaximum(m_properties["Exponential2.Intensity"], 1);
+
+ m_dblManager->setMinimum(m_properties["StretchedExp.Intensity"], 0);
+ m_dblManager->setMaximum(m_properties["StretchedExp.Intensity"], 1);
+
+ typeSelection(m_uiForm.cbFitType->currentIndex());
+
+ // Update guess curve on property change
+ connect(m_dblManager, SIGNAL(propertyChanged(QtProperty *)), this,
+ SLOT(plotGuess(QtProperty *)));
+
+ // Signal/slot ui connections
+ connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString &)), this,
+ SLOT(newDataLoaded(const QString &)));
+ connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this,
+ SLOT(typeSelection(int)));
+ connect(m_uiForm.pbSingle, SIGNAL(clicked()), this, SLOT(singleFit()));
+
+ connect(m_uiForm.dsSampleInput, SIGNAL(filesFound()), this,
+ SLOT(updatePlot()));
+
+ connect(m_uiForm.spPlotSpectrum, SIGNAL(valueChanged(int)), this,
+ SLOT(updatePlot()));
+
+ connect(m_uiForm.spSpectraMin, SIGNAL(valueChanged(int)), this,
+ SLOT(specMinChanged(int)));
+ connect(m_uiForm.spSpectraMax, SIGNAL(valueChanged(int)), this,
+ SLOT(specMaxChanged(int)));
+
+ // Set a custom handler for the QTreePropertyBrowser's ContextMenu event
+ m_ffTree->setContextMenuPolicy(Qt::CustomContextMenu);
+ connect(m_ffTree, SIGNAL(customContextMenuRequested(const QPoint &)), this,
+ SLOT(fitContextMenu(const QPoint &)));
+
+ connect(m_blnManager, SIGNAL(valueChanged(QtProperty *, bool)), this,
+ SLOT(checkBoxUpdate(QtProperty *, bool)));
+}
- // setupTreePropertyBrowser
- m_ffRangeManager = new QtDoublePropertyManager(m_parentWidget);
+void IqtFit::run() {
+ if (m_ffInputWS == NULL) {
+ return;
+ }
- m_ffTree->setFactoryForManager(m_blnManager, m_blnEdFac);
- m_ffTree->setFactoryForManager(m_dblManager, m_dblEdFac);
- m_ffTree->setFactoryForManager(m_ffRangeManager, m_dblEdFac);
+ const bool constrainBeta = m_uiForm.ckConstrainBeta->isChecked();
+ const bool constrainIntens = m_uiForm.ckConstrainIntensities->isChecked();
+ CompositeFunction_sptr func = createFunction();
+ func->tie("f0.A1", "0");
- m_properties["StartX"] = m_ffRangeManager->addProperty("StartX");
- m_ffRangeManager->setDecimals(m_properties["StartX"], NUM_DECIMALS);
- m_properties["EndX"] = m_ffRangeManager->addProperty("EndX");
- m_dblManager->setDecimals(m_properties["EndX"], NUM_DECIMALS);
- m_properties["MaxIterations"] = m_dblManager->addProperty("Max Iterations");
- m_dblManager->setDecimals(m_properties["MaxIterations"], 0);
- m_dblManager->setValue(m_properties["MaxIterations"], 500);
+ if (constrainIntens) {
+ constrainIntensities(func);
+ }
- // FABADA
- m_properties["FABADA"] = m_grpManager->addProperty("Bayesian");
- m_properties["UseFABADA"] = m_blnManager->addProperty("Use FABADA");
- m_properties["FABADA"]->addSubProperty(m_properties["UseFABADA"]);
- m_properties["OutputFABADAChain"] = m_blnManager->addProperty("Output Chain");
- m_properties["FABADAChainLength"] = m_dblManager->addProperty("Chain Length");
- m_dblManager->setDecimals(m_properties["FABADAChainLength"], 0);
- m_dblManager->setValue(m_properties["FABADAChainLength"], 10000);
- m_properties["FABADAConvergenceCriteria"] = m_dblManager->addProperty("Convergence Criteria");
- m_dblManager->setValue(m_properties["FABADAConvergenceCriteria"], 0.1);
- m_properties["FABADAJumpAcceptanceRate"] = m_dblManager->addProperty("Acceptance Rate");
- m_dblManager->setValue(m_properties["FABADAJumpAcceptanceRate"], 0.25);
- m_ffTree->addProperty(m_properties["FABADA"]);
+ func->applyTies();
+
+ std::string function = std::string(func->asString());
+ QString fitType = fitTypeString();
+ QString specMin = m_uiForm.spSpectraMin->text();
+ QString specMax = m_uiForm.spSpectraMax->text();
+
+ QString pyInput =
+ "from IndirectDataAnalysis import furyfitSeq, furyfitMult\n"
+ "input = '" +
+ m_ffInputWSName + "'\n"
+ "func = r'" +
+ QString::fromStdString(function) + "'\n"
+ "ftype = '" +
+ fitTypeString() + "'\n"
+ "startx = " +
+ m_properties["StartX"]->valueText() + "\n"
+ "endx = " +
+ m_properties["EndX"]->valueText() + "\n"
+ "plot = '" +
+ m_uiForm.cbPlotType->currentText() + "'\n"
+ "spec_min = " +
+ specMin + "\n"
+ "spec_max = " +
+ specMax + "\n"
+ "spec_max = None\n"
+ "minimizer = '" +
+ minimizerString("$outputname_$wsindex") + "'\n"
+ "max_iterations = " +
+ QString::number(m_dblManager->value(m_properties["MaxIterations"])) +
+ "\n";
+
+ if (constrainIntens)
+ pyInput += "constrain_intens = True \n";
+ else
+ pyInput += "constrain_intens = False \n";
+
+ if (m_uiForm.ckSave->isChecked())
+ pyInput += "save = True\n";
+ else
+ pyInput += "save = False\n";
+
+ if (!constrainBeta) {
+ pyInput += "furyfitSeq(input, func, ftype, startx, endx, "
+ "spec_min=spec_min, spec_max=spec_max, "
+ "intensities_constrained=constrain_intens, Save=save, "
+ "Plot=plot, minimizer=minimizer, "
+ "max_iterations=max_iterations)\n";
+ } else {
+ pyInput += "furyfitMult(input, func, ftype, startx, endx, "
+ "spec_min=spec_min, spec_max=spec_max, "
+ "intensities_constrained=constrain_intens, Save=save, "
+ "Plot=plot, minimizer=minimizer, "
+ "max_iterations=max_iterations)\n";
+ }
- connect(m_ffRangeManager, SIGNAL(valueChanged(QtProperty*, double)), this, SLOT(propertyChanged(QtProperty*, double)));
- connect(m_dblManager, SIGNAL(valueChanged(QtProperty*, double)), this, SLOT(propertyChanged(QtProperty*, double)));
+ QString pyOutput = runPythonCode(pyInput);
- m_properties["LinearBackground"] = m_grpManager->addProperty("LinearBackground");
- m_properties["BackgroundA0"] = m_ffRangeManager->addProperty("A0");
- m_ffRangeManager->setDecimals(m_properties["BackgroundA0"], NUM_DECIMALS);
- m_properties["LinearBackground"]->addSubProperty(m_properties["BackgroundA0"]);
+ // Set the result workspace for Python script export
+ QString inputWsName = QString::fromStdString(m_ffInputWS->getName());
+ QString resultWsName = inputWsName.left(inputWsName.lastIndexOf("_")) +
+ "_fury_" + fitType + specMin + "_to_" + specMax +
+ "_Workspaces";
+ m_pythonExportWsName = resultWsName.toStdString();
- m_properties["Exponential1"] = createExponential("Exponential1");
- m_properties["Exponential2"] = createExponential("Exponential2");
+ updatePlot();
+}
- m_properties["StretchedExp"] = createStretchedExp("StretchedExp");
+bool IqtFit::validate() {
+ UserInputValidator uiv;
- m_ffRangeManager->setMinimum(m_properties["BackgroundA0"], 0);
- m_ffRangeManager->setMaximum(m_properties["BackgroundA0"], 1);
+ uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSampleInput);
- m_dblManager->setMinimum(m_properties["Exponential1.Intensity"], 0);
- m_dblManager->setMaximum(m_properties["Exponential1.Intensity"], 1);
+ auto range = std::make_pair(m_ffRangeManager->value(m_properties["StartX"]),
+ m_ffRangeManager->value(m_properties["EndX"]));
+ uiv.checkValidRange("Ranges", range);
- m_dblManager->setMinimum(m_properties["Exponential2.Intensity"], 0);
- m_dblManager->setMaximum(m_properties["Exponential2.Intensity"], 1);
+ QString error = uiv.generateErrorMessage();
+ showMessageBox(error);
- m_dblManager->setMinimum(m_properties["StretchedExp.Intensity"], 0);
- m_dblManager->setMaximum(m_properties["StretchedExp.Intensity"], 1);
+ return error.isEmpty();
+}
- typeSelection(m_uiForm.cbFitType->currentIndex());
+void IqtFit::loadSettings(const QSettings &settings) {
+ m_uiForm.dsSampleInput->readSettings(settings.group());
+}
- // Update guess curve on property change
- connect(m_dblManager, SIGNAL(propertyChanged(QtProperty*)), this, SLOT(plotGuess(QtProperty*)));
+/**
+ * Called when new data has been loaded by the data selector.
+ *
+ * Configures ranges for spin boxes before raw plot is done.
+ *
+ * @param wsName Name of new workspace loaded
+ */
+void IqtFit::newDataLoaded(const QString wsName) {
+ m_ffInputWSName = wsName;
+ m_ffInputWS = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
+ m_ffInputWSName.toStdString());
- // Signal/slot ui connections
- connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString&)), this, SLOT(newDataLoaded(const QString&)));
- connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this, SLOT(typeSelection(int)));
- connect(m_uiForm.pbSingle, SIGNAL(clicked()), this, SLOT(singleFit()));
+ int maxSpecIndex = static_cast<int>(m_ffInputWS->getNumberHistograms()) - 1;
- connect(m_uiForm.dsSampleInput, SIGNAL(filesFound()), this, SLOT(updatePlot()));
+ m_uiForm.spPlotSpectrum->setMaximum(maxSpecIndex);
+ m_uiForm.spPlotSpectrum->setMinimum(0);
+ m_uiForm.spPlotSpectrum->setValue(0);
- connect(m_uiForm.spPlotSpectrum, SIGNAL(valueChanged(int)), this, SLOT(updatePlot()));
+ m_uiForm.spSpectraMin->setMaximum(maxSpecIndex);
+ m_uiForm.spSpectraMin->setMinimum(0);
- connect(m_uiForm.spSpectraMin, SIGNAL(valueChanged(int)), this, SLOT(specMinChanged(int)));
- connect(m_uiForm.spSpectraMax, SIGNAL(valueChanged(int)), this, SLOT(specMaxChanged(int)));
+ m_uiForm.spSpectraMax->setMaximum(maxSpecIndex);
+ m_uiForm.spSpectraMax->setMinimum(0);
+ m_uiForm.spSpectraMax->setValue(maxSpecIndex);
- // Set a custom handler for the QTreePropertyBrowser's ContextMenu event
- m_ffTree->setContextMenuPolicy(Qt::CustomContextMenu);
- connect(m_ffTree, SIGNAL(customContextMenuRequested(const QPoint &)), this, SLOT(fitContextMenu(const QPoint &)));
+ updatePlot();
+}
- connect(m_blnManager, SIGNAL(valueChanged(QtProperty *, bool)), this, SLOT(checkBoxUpdate(QtProperty *, bool)));
+CompositeFunction_sptr IqtFit::createFunction(bool tie) {
+ CompositeFunction_sptr result(new CompositeFunction);
+ QString fname;
+ const int fitType = m_uiForm.cbFitType->currentIndex();
+
+ IFunction_sptr func =
+ FunctionFactory::Instance().createFunction("LinearBackground");
+ func->setParameter("A0",
+ m_ffRangeManager->value(m_properties["BackgroundA0"]));
+ result->addFunction(func);
+ result->tie("f0.A1", "0");
+ if (tie) {
+ result->tie("f0.A0",
+ m_properties["BackgroundA0"]->valueText().toStdString());
}
- void IqtFit::run()
- {
- if ( m_ffInputWS == NULL )
- {
- return;
- }
-
- const bool constrainBeta = m_uiForm.ckConstrainBeta->isChecked();
- const bool constrainIntens = m_uiForm.ckConstrainIntensities->isChecked();
- CompositeFunction_sptr func = createFunction();
- func->tie("f0.A1", "0");
+ if (fitType == 2) {
+ fname = "StretchedExp";
+ } else {
+ fname = "Exponential1";
+ }
- if ( constrainIntens )
- {
- constrainIntensities(func);
- }
+ result->addFunction(createUserFunction(fname, tie));
- func->applyTies();
-
- std::string function = std::string(func->asString());
- QString fitType = fitTypeString();
- QString specMin = m_uiForm.spSpectraMin->text();
- QString specMax = m_uiForm.spSpectraMax->text();
-
- QString pyInput = "from IndirectDataAnalysis import furyfitSeq, furyfitMult\n"
- "input = '" + m_ffInputWSName + "'\n"
- "func = r'" + QString::fromStdString(function) + "'\n"
- "ftype = '" + fitTypeString() + "'\n"
- "startx = " + m_properties["StartX"]->valueText() + "\n"
- "endx = " + m_properties["EndX"]->valueText() + "\n"
- "plot = '" + m_uiForm.cbPlotType->currentText() + "'\n"
- "spec_min = " + specMin + "\n"
- "spec_max = " + specMax + "\n"
- "spec_max = None\n"
- "minimizer = '" + minimizerString("$outputname_$wsindex") + "'\n"
- "max_iterations = " + QString::number(m_dblManager->value(m_properties["MaxIterations"])) + "\n";
-
- if (constrainIntens) pyInput += "constrain_intens = True \n";
- else pyInput += "constrain_intens = False \n";
-
- if ( m_uiForm.ckSave->isChecked() ) pyInput += "save = True\n";
- else pyInput += "save = False\n";
-
- if( !constrainBeta )
- {
- pyInput += "furyfitSeq(input, func, ftype, startx, endx, spec_min=spec_min, spec_max=spec_max, intensities_constrained=constrain_intens, Save=save, Plot=plot, minimizer=minimizer, max_iterations=max_iterations)\n";
- }
- else
- {
- pyInput += "furyfitMult(input, func, ftype, startx, endx, spec_min=spec_min, spec_max=spec_max, intensities_constrained=constrain_intens, Save=save, Plot=plot, minimizer=minimizer, max_iterations=max_iterations)\n";
+ if (fitType == 1 || fitType == 3) {
+ if (fitType == 1) {
+ fname = "Exponential2";
+ } else {
+ fname = "StretchedExp";
}
+ result->addFunction(createUserFunction(fname, tie));
+ }
- QString pyOutput = runPythonCode(pyInput);
+ // Return CompositeFunction object to caller.
+ result->applyTies();
+ return result;
+}
- // Set the result workspace for Python script export
- QString inputWsName = QString::fromStdString(m_ffInputWS->getName());
- QString resultWsName = inputWsName.left(inputWsName.lastIndexOf("_")) + "_fury_" + fitType + specMin + "_to_" + specMax + "_Workspaces";
- m_pythonExportWsName = resultWsName.toStdString();
+IFunction_sptr IqtFit::createUserFunction(const QString &name, bool tie) {
+ IFunction_sptr result =
+ FunctionFactory::Instance().createFunction("UserFunction");
+ std::string formula;
- updatePlot();
+ if (name.startsWith("Exp")) {
+ formula = "Intensity*exp(-(x/Tau))";
+ } else {
+ formula = "Intensity*exp(-(x/Tau)^Beta)";
}
- bool IqtFit::validate()
- {
- UserInputValidator uiv;
+ IFunction::Attribute att(formula);
+ result->setAttribute("Formula", att);
- uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSampleInput);
+ QList<QtProperty *> props = m_properties[name]->subProperties();
+ for (int i = 0; i < props.size(); i++) {
+ std::string name = props[i]->propertyName().toStdString();
+ result->setParameter(name, m_dblManager->value(props[i]));
- auto range = std::make_pair(m_ffRangeManager->value(m_properties["StartX"]), m_ffRangeManager->value(m_properties["EndX"]));
- uiv.checkValidRange("Ranges", range);
-
- QString error = uiv.generateErrorMessage();
- showMessageBox(error);
-
- return error.isEmpty();
+ // add tie if parameter is fixed
+ if (tie || !props[i]->subProperties().isEmpty()) {
+ std::string value = props[i]->valueText().toStdString();
+ result->tie(name, value);
+ }
}
- void IqtFit::loadSettings(const QSettings & settings)
- {
- m_uiForm.dsSampleInput->readSettings(settings.group());
- }
+ result->applyTies();
+ return result;
+}
- /**
- * Called when new data has been loaded by the data selector.
- *
- * Configures ranges for spin boxes before raw plot is done.
- *
- * @param wsName Name of new workspace loaded
- */
- void IqtFit::newDataLoaded(const QString wsName)
- {
- m_ffInputWSName = wsName;
- m_ffInputWS = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(m_ffInputWSName.toStdString());
+QtProperty *IqtFit::createExponential(const QString &name) {
+ QtProperty *expGroup = m_grpManager->addProperty(name);
+ m_properties[name + ".Intensity"] = m_dblManager->addProperty("Intensity");
+ m_dblManager->setDecimals(m_properties[name + ".Intensity"], NUM_DECIMALS);
+ m_properties[name + ".Tau"] = m_dblManager->addProperty("Tau");
+ m_dblManager->setDecimals(m_properties[name + ".Tau"], NUM_DECIMALS);
+ expGroup->addSubProperty(m_properties[name + ".Intensity"]);
+ expGroup->addSubProperty(m_properties[name + ".Tau"]);
+ return expGroup;
+}
- int maxSpecIndex = static_cast<int>(m_ffInputWS->getNumberHistograms()) - 1;
+QtProperty *IqtFit::createStretchedExp(const QString &name) {
+ QtProperty *prop = m_grpManager->addProperty(name);
+ m_properties[name + ".Intensity"] = m_dblManager->addProperty("Intensity");
+ m_properties[name + ".Tau"] = m_dblManager->addProperty("Tau");
+ m_properties[name + ".Beta"] = m_dblManager->addProperty("Beta");
+ m_dblManager->setRange(m_properties[name + ".Beta"], 0, 1);
+ m_dblManager->setDecimals(m_properties[name + ".Intensity"], NUM_DECIMALS);
+ m_dblManager->setDecimals(m_properties[name + ".Tau"], NUM_DECIMALS);
+ m_dblManager->setDecimals(m_properties[name + ".Beta"], NUM_DECIMALS);
+ prop->addSubProperty(m_properties[name + ".Intensity"]);
+ prop->addSubProperty(m_properties[name + ".Tau"]);
+ prop->addSubProperty(m_properties[name + ".Beta"]);
+ return prop;
+}
- m_uiForm.spPlotSpectrum->setMaximum(maxSpecIndex);
- m_uiForm.spPlotSpectrum->setMinimum(0);
- m_uiForm.spPlotSpectrum->setValue(0);
+QString IqtFit::fitTypeString() const {
+ switch (m_uiForm.cbFitType->currentIndex()) {
+ case 0:
+ return "1E_s";
+ case 1:
+ return "2E_s";
+ case 2:
+ return "1S_s";
+ case 3:
+ return "1E1S_s";
+ default:
+ return "s";
+ };
+}
- m_uiForm.spSpectraMin->setMaximum(maxSpecIndex);
- m_uiForm.spSpectraMin->setMinimum(0);
+void IqtFit::typeSelection(int index) {
+ m_ffTree->clear();
- m_uiForm.spSpectraMax->setMaximum(maxSpecIndex);
- m_uiForm.spSpectraMax->setMinimum(0);
- m_uiForm.spSpectraMax->setValue(maxSpecIndex);
+ m_ffTree->addProperty(m_properties["StartX"]);
+ m_ffTree->addProperty(m_properties["EndX"]);
+ m_ffTree->addProperty(m_properties["MaxIterations"]);
+ m_ffTree->addProperty(m_properties["LinearBackground"]);
+ m_ffTree->addProperty(m_properties["FABADA"]);
- updatePlot();
+ // option should only be available with a single stretched exponential
+ m_uiForm.ckConstrainBeta->setEnabled((index == 2));
+ if (!m_uiForm.ckConstrainBeta->isEnabled()) {
+ m_uiForm.ckConstrainBeta->setChecked(false);
}
- CompositeFunction_sptr IqtFit::createFunction(bool tie)
- {
- CompositeFunction_sptr result( new CompositeFunction );
- QString fname;
- const int fitType = m_uiForm.cbFitType->currentIndex();
-
- IFunction_sptr func = FunctionFactory::Instance().createFunction("LinearBackground");
- func->setParameter("A0", m_ffRangeManager->value(m_properties["BackgroundA0"]));
- result->addFunction(func);
- result->tie("f0.A1", "0");
- if ( tie ) { result->tie("f0.A0", m_properties["BackgroundA0"]->valueText().toStdString()); }
-
- if ( fitType == 2 ) { fname = "StretchedExp"; }
- else { fname = "Exponential1"; }
+ switch (index) {
+ case 0:
+ m_ffTree->addProperty(m_properties["Exponential1"]);
+
+ // remove option to plot beta
+ m_uiForm.cbPlotType->removeItem(4);
+ break;
+ case 1:
+ m_ffTree->addProperty(m_properties["Exponential1"]);
+ m_ffTree->addProperty(m_properties["Exponential2"]);
+
+ // remove option to plot beta
+ m_uiForm.cbPlotType->removeItem(4);
+ break;
+ case 2:
+ m_ffTree->addProperty(m_properties["StretchedExp"]);
+
+ // add option to plot beta
+ if (m_uiForm.cbPlotType->count() == 4) {
+ m_uiForm.cbPlotType->addItem("Beta");
+ }
- result->addFunction(createUserFunction(fname, tie));
+ break;
+ case 3:
+ m_ffTree->addProperty(m_properties["Exponential1"]);
+ m_ffTree->addProperty(m_properties["StretchedExp"]);
- if ( fitType == 1 || fitType == 3 )
- {
- if ( fitType == 1 ) { fname = "Exponential2"; }
- else { fname = "StretchedExp"; }
- result->addFunction(createUserFunction(fname, tie));
+ // add option to plot beta
+ if (m_uiForm.cbPlotType->count() == 4) {
+ m_uiForm.cbPlotType->addItem("Beta");
}
- // Return CompositeFunction object to caller.
- result->applyTies();
- return result;
+ break;
}
- IFunction_sptr IqtFit::createUserFunction(const QString & name, bool tie)
- {
- IFunction_sptr result = FunctionFactory::Instance().createFunction("UserFunction");
- std::string formula;
-
- if ( name.startsWith("Exp") ) { formula = "Intensity*exp(-(x/Tau))"; }
- else { formula = "Intensity*exp(-(x/Tau)^Beta)"; }
+ plotGuess(NULL);
+}
- IFunction::Attribute att(formula);
- result->setAttribute("Formula", att);
+void IqtFit::updatePlot() {
+ if (!m_ffInputWS) {
+ g_log.error("No workspace loaded, cannot create preview plot.");
+ return;
+ }
- QList<QtProperty*> props = m_properties[name]->subProperties();
- for ( int i = 0; i < props.size(); i++ )
- {
- std::string name = props[i]->propertyName().toStdString();
- result->setParameter(name, m_dblManager->value(props[i]));
+ int specNo = m_uiForm.spPlotSpectrum->value();
+
+ m_uiForm.ppPlot->clear();
+ m_uiForm.ppPlot->addSpectrum("Sample", m_ffInputWS, specNo);
+
+ try {
+ const QPair<double, double> curveRange =
+ m_uiForm.ppPlot->getCurveRange("Sample");
+ const std::pair<double, double> range(curveRange.first, curveRange.second);
+ m_uiForm.ppPlot->getRangeSelector("FuryFitRange")
+ ->setRange(range.first, range.second);
+ m_ffRangeManager->setRange(m_properties["StartX"], range.first,
+ range.second);
+ m_ffRangeManager->setRange(m_properties["EndX"], range.first, range.second);
+
+ setDefaultParameters("Exponential1");
+ setDefaultParameters("Exponential2");
+ setDefaultParameters("StretchedExp");
+
+ m_uiForm.ppPlot->resizeX();
+ m_uiForm.ppPlot->setAxisRange(qMakePair(0.0, 1.0), QwtPlot::yLeft);
+ } catch (std::invalid_argument &exc) {
+ showMessageBox(exc.what());
+ }
- //add tie if parameter is fixed
- if ( tie || ! props[i]->subProperties().isEmpty() )
- {
- std::string value = props[i]->valueText().toStdString();
- result->tie(name, value);
+ // If there is a result plot then plot it
+ if (AnalysisDataService::Instance().doesExist(m_pythonExportWsName)) {
+ WorkspaceGroup_sptr outputGroup =
+ AnalysisDataService::Instance().retrieveWS<WorkspaceGroup>(
+ m_pythonExportWsName);
+ if (specNo >= static_cast<int>(outputGroup->size()))
+ return;
+ MatrixWorkspace_sptr ws = boost::dynamic_pointer_cast<MatrixWorkspace>(
+ outputGroup->getItem(specNo));
+ if (ws) {
+ if (m_uiForm.ckPlotGuess->isChecked()) {
+ m_uiForm.ppPlot->removeSpectrum("Guess");
}
+ m_uiForm.ppPlot->addSpectrum("Fit", ws, 1, Qt::red);
+ m_uiForm.ppPlot->addSpectrum("Diff", ws, 2, Qt::blue);
}
-
- result->applyTies();
- return result;
- }
-
- QtProperty* IqtFit::createExponential(const QString & name)
- {
- QtProperty* expGroup = m_grpManager->addProperty(name);
- m_properties[name+".Intensity"] = m_dblManager->addProperty("Intensity");
- m_dblManager->setDecimals(m_properties[name+".Intensity"], NUM_DECIMALS);
- m_properties[name+".Tau"] = m_dblManager->addProperty("Tau");
- m_dblManager->setDecimals(m_properties[name+".Tau"], NUM_DECIMALS);
- expGroup->addSubProperty(m_properties[name+".Intensity"]);
- expGroup->addSubProperty(m_properties[name+".Tau"]);
- return expGroup;
}
+}
- QtProperty* IqtFit::createStretchedExp(const QString & name)
- {
- QtProperty* prop = m_grpManager->addProperty(name);
- m_properties[name+".Intensity"] = m_dblManager->addProperty("Intensity");
- m_properties[name+".Tau"] = m_dblManager->addProperty("Tau");
- m_properties[name+".Beta"] = m_dblManager->addProperty("Beta");
- m_dblManager->setRange(m_properties[name+".Beta"], 0, 1);
- m_dblManager->setDecimals(m_properties[name+".Intensity"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Tau"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Beta"], NUM_DECIMALS);
- prop->addSubProperty(m_properties[name+".Intensity"]);
- prop->addSubProperty(m_properties[name+".Tau"]);
- prop->addSubProperty(m_properties[name+".Beta"]);
- return prop;
- }
+void IqtFit::setDefaultParameters(const QString &name) {
+ double background = m_dblManager->value(m_properties["BackgroundA0"]);
+ // intensity is always 1-background
+ m_dblManager->setValue(m_properties[name + ".Intensity"], 1.0 - background);
+ auto x = m_ffInputWS->readX(0);
+ auto y = m_ffInputWS->readY(0);
+ double tau = 0;
- QString IqtFit::fitTypeString() const
- {
- switch ( m_uiForm.cbFitType->currentIndex() )
- {
- case 0:
- return "1E_s";
- case 1:
- return "2E_s";
- case 2:
- return "1S_s";
- case 3:
- return "1E1S_s";
- default:
- return "s";
- };
+ if (x.size() > 4) {
+ tau = -x[4] / log(y[4]);
}
- void IqtFit::typeSelection(int index)
- {
- m_ffTree->clear();
-
- m_ffTree->addProperty(m_properties["StartX"]);
- m_ffTree->addProperty(m_properties["EndX"]);
- m_ffTree->addProperty(m_properties["MaxIterations"]);
- m_ffTree->addProperty(m_properties["LinearBackground"]);
- m_ffTree->addProperty(m_properties["FABADA"]);
-
- //option should only be available with a single stretched exponential
- m_uiForm.ckConstrainBeta->setEnabled((index == 2));
- if (!m_uiForm.ckConstrainBeta->isEnabled())
- {
- m_uiForm.ckConstrainBeta->setChecked(false);
- }
-
- switch ( index )
- {
- case 0:
- m_ffTree->addProperty(m_properties["Exponential1"]);
+ m_dblManager->setValue(m_properties[name + ".Tau"], tau);
+ m_dblManager->setValue(m_properties[name + ".Beta"], 1.0);
+}
- //remove option to plot beta
- m_uiForm.cbPlotType->removeItem(4);
- break;
- case 1:
- m_ffTree->addProperty(m_properties["Exponential1"]);
- m_ffTree->addProperty(m_properties["Exponential2"]);
+/**
+ * Handles the user entering a new minimum spectrum index.
+ *
+ * Prevents the user entering an overlapping spectra range.
+ *
+ * @param value Minimum spectrum index
+ */
+void IqtFit::specMinChanged(int value) {
+ m_uiForm.spSpectraMax->setMinimum(value);
+}
- //remove option to plot beta
- m_uiForm.cbPlotType->removeItem(4);
- break;
- case 2:
- m_ffTree->addProperty(m_properties["StretchedExp"]);
+/**
+ * Handles the user entering a new maximum spectrum index.
+ *
+ * Prevents the user entering an overlapping spectra range.
+ *
+ * @param value Maximum spectrum index
+ */
+void IqtFit::specMaxChanged(int value) {
+ m_uiForm.spSpectraMin->setMaximum(value);
+}
- //add option to plot beta
- if(m_uiForm.cbPlotType->count() == 4)
- {
- m_uiForm.cbPlotType->addItem("Beta");
- }
+void IqtFit::xMinSelected(double val) {
+ m_ffRangeManager->setValue(m_properties["StartX"], val);
+}
- break;
- case 3:
- m_ffTree->addProperty(m_properties["Exponential1"]);
- m_ffTree->addProperty(m_properties["StretchedExp"]);
-
- //add option to plot beta
- if(m_uiForm.cbPlotType->count() == 4)
- {
- m_uiForm.cbPlotType->addItem("Beta");
- }
+void IqtFit::xMaxSelected(double val) {
+ m_ffRangeManager->setValue(m_properties["EndX"], val);
+}
- break;
- }
+void IqtFit::backgroundSelected(double val) {
+ m_ffRangeManager->setValue(m_properties["BackgroundA0"], val);
+ m_dblManager->setValue(m_properties["Exponential1.Intensity"], 1.0 - val);
+ m_dblManager->setValue(m_properties["Exponential2.Intensity"], 1.0 - val);
+ m_dblManager->setValue(m_properties["StretchedExp.Intensity"], 1.0 - val);
+}
- plotGuess(NULL);
+void IqtFit::propertyChanged(QtProperty *prop, double val) {
+ auto fitRangeSelector = m_uiForm.ppPlot->getRangeSelector("FuryFitRange");
+ auto backgroundRangeSelector =
+ m_uiForm.ppPlot->getRangeSelector("FuryFitBackground");
+
+ if (prop == m_properties["StartX"]) {
+ fitRangeSelector->setMinimum(val);
+ } else if (prop == m_properties["EndX"]) {
+ fitRangeSelector->setMaximum(val);
+ } else if (prop == m_properties["BackgroundA0"]) {
+ backgroundRangeSelector->setMinimum(val);
+ m_dblManager->setValue(m_properties["Exponential1.Intensity"], 1.0 - val);
+ m_dblManager->setValue(m_properties["Exponential2.Intensity"], 1.0 - val);
+ m_dblManager->setValue(m_properties["StretchedExp.Intensity"], 1.0 - val);
+ } else if (prop == m_properties["Exponential1.Intensity"] ||
+ prop == m_properties["Exponential2.Intensity"] ||
+ prop == m_properties["StretchedExp.Intensity"]) {
+ backgroundRangeSelector->setMinimum(1.0 - val);
+ m_dblManager->setValue(m_properties["Exponential1.Intensity"], val);
+ m_dblManager->setValue(m_properties["Exponential2.Intensity"], val);
+ m_dblManager->setValue(m_properties["StretchedExp.Intensity"], val);
}
+}
- void IqtFit::updatePlot()
- {
- if(!m_ffInputWS)
- {
- g_log.error("No workspace loaded, cannot create preview plot.");
- return;
+void IqtFit::checkBoxUpdate(QtProperty *prop, bool checked) {
+ if (prop == m_properties["UseFABADA"]) {
+ if (checked) {
+ m_dblManager->setValue(m_properties["MaxIterations"], 20000);
+
+ m_properties["FABADA"]->addSubProperty(m_properties["OutputFABADAChain"]);
+ m_properties["FABADA"]->addSubProperty(m_properties["FABADAChainLength"]);
+ m_properties["FABADA"]->addSubProperty(
+ m_properties["FABADAConvergenceCriteria"]);
+ m_properties["FABADA"]->addSubProperty(
+ m_properties["FABADAJumpAcceptanceRate"]);
+ } else {
+ m_dblManager->setValue(m_properties["MaxIterations"], 500);
+
+ m_properties["FABADA"]->removeSubProperty(
+ m_properties["OutputFABADAChain"]);
+ m_properties["FABADA"]->removeSubProperty(
+ m_properties["FABADAChainLength"]);
+ m_properties["FABADA"]->removeSubProperty(
+ m_properties["FABADAConvergenceCriteria"]);
+ m_properties["FABADA"]->removeSubProperty(
+ m_properties["FABADAJumpAcceptanceRate"]);
}
+ }
+}
- int specNo = m_uiForm.spPlotSpectrum->value();
-
- m_uiForm.ppPlot->clear();
- m_uiForm.ppPlot->addSpectrum("Sample", m_ffInputWS, specNo);
-
- try
- {
- const QPair<double, double> curveRange = m_uiForm.ppPlot->getCurveRange("Sample");
- const std::pair<double, double> range(curveRange.first, curveRange.second);
- m_uiForm.ppPlot->getRangeSelector("FuryFitRange")->setRange(range.first, range.second);
- m_ffRangeManager->setRange(m_properties["StartX"], range.first, range.second);
- m_ffRangeManager->setRange(m_properties["EndX"], range.first, range.second);
-
- setDefaultParameters("Exponential1");
- setDefaultParameters("Exponential2");
- setDefaultParameters("StretchedExp");
-
- m_uiForm.ppPlot->resizeX();
- m_uiForm.ppPlot->setAxisRange(qMakePair(0.0, 1.0), QwtPlot::yLeft);
- }
- catch(std::invalid_argument & exc)
- {
- showMessageBox(exc.what());
+void IqtFit::constrainIntensities(CompositeFunction_sptr func) {
+ std::string paramName = "f1.Intensity";
+ size_t index = func->parameterIndex(paramName);
+
+ switch (m_uiForm.cbFitType->currentIndex()) {
+ case 0: // 1 Exp
+ case 2: // 1 Str
+ if (!func->isFixed(index)) {
+ func->tie(paramName, "1-f0.A0");
+ } else {
+ std::string paramValue =
+ boost::lexical_cast<std::string>(func->getParameter(paramName));
+ func->tie(paramName, paramValue);
+ func->tie("f0.A0", "1-" + paramName);
}
-
- // If there is a result plot then plot it
- if(AnalysisDataService::Instance().doesExist(m_pythonExportWsName))
- {
- WorkspaceGroup_sptr outputGroup = AnalysisDataService::Instance().retrieveWS<WorkspaceGroup>(m_pythonExportWsName);
- if(specNo >= static_cast<int>(outputGroup->size()))
- return;
- MatrixWorkspace_sptr ws = boost::dynamic_pointer_cast<MatrixWorkspace>(outputGroup->getItem(specNo));
- if(ws)
- m_uiForm.ppPlot->addSpectrum("Fit", ws, 1, Qt::red);
+ break;
+ case 1: // 2 Exp
+ case 3: // 1 Exp & 1 Str
+ if (!func->isFixed(index)) {
+ func->tie(paramName, "1-f2.Intensity-f0.A0");
+ } else {
+ std::string paramValue =
+ boost::lexical_cast<std::string>(func->getParameter(paramName));
+ func->tie(paramName, "1-f2.Intensity-f0.A0");
+ func->tie(paramName, paramValue);
}
+ break;
}
+}
- void IqtFit::setDefaultParameters(const QString& name)
- {
- double background = m_dblManager->value(m_properties["BackgroundA0"]);
- //intensity is always 1-background
- m_dblManager->setValue(m_properties[name+".Intensity"], 1.0-background);
- auto x = m_ffInputWS->readX(0);
- auto y = m_ffInputWS->readY(0);
- double tau = 0;
-
- if (x.size() > 4)
- {
- tau = -x[4] / log(y[4]);
- }
+/**
+ * Generates a string that defines the fitting minimizer based on the user
+ * options.
+ *
+ * @return Minimizer as a string
+ */
+QString IqtFit::minimizerString(QString outputName) const {
+ QString minimizer = "Levenberg-Marquardt";
- m_dblManager->setValue(m_properties[name+".Tau"], tau);
- m_dblManager->setValue(m_properties[name+".Beta"], 1.0);
- }
+ if (m_blnManager->value(m_properties["UseFABADA"])) {
+ minimizer = "FABADA";
- /**
- * Handles the user entering a new minimum spectrum index.
- *
- * Prevents the user entering an overlapping spectra range.
- *
- * @param value Minimum spectrum index
- */
- void IqtFit::specMinChanged(int value)
- {
- m_uiForm.spSpectraMax->setMinimum(value);
- }
+ int chainLength = static_cast<int>(
+ m_dblManager->value(m_properties["FABADAChainLength"]));
+ minimizer += ",ChainLength=" + QString::number(chainLength);
- /**
- * Handles the user entering a new maximum spectrum index.
- *
- * Prevents the user entering an overlapping spectra range.
- *
- * @param value Maximum spectrum index
- */
- void IqtFit::specMaxChanged(int value)
- {
- m_uiForm.spSpectraMin->setMaximum(value);
- }
+ double convergenceCriteria =
+ m_dblManager->value(m_properties["FABADAConvergenceCriteria"]);
+ minimizer += ",ConvergenceCriteria=" + QString::number(convergenceCriteria);
- void IqtFit::xMinSelected(double val)
- {
- m_ffRangeManager->setValue(m_properties["StartX"], val);
- }
+ double jumpAcceptanceRate =
+ m_dblManager->value(m_properties["FABADAJumpAcceptanceRate"]);
+ minimizer += ",JumpAcceptanceRate=" + QString::number(jumpAcceptanceRate);
- void IqtFit::xMaxSelected(double val)
- {
- m_ffRangeManager->setValue(m_properties["EndX"], val);
- }
+ minimizer += ",PDF=" + outputName + "_PDF";
- void IqtFit::backgroundSelected(double val)
- {
- m_ffRangeManager->setValue(m_properties["BackgroundA0"], val);
- m_dblManager->setValue(m_properties["Exponential1.Intensity"], 1.0-val);
- m_dblManager->setValue(m_properties["Exponential2.Intensity"], 1.0-val);
- m_dblManager->setValue(m_properties["StretchedExp.Intensity"], 1.0-val);
+ if (m_blnManager->value(m_properties["OutputFABADAChain"]))
+ minimizer += ",Chains=" + outputName + "_Chain";
}
- void IqtFit::propertyChanged(QtProperty* prop, double val)
- {
- auto fitRangeSelector = m_uiForm.ppPlot->getRangeSelector("FuryFitRange");
- auto backgroundRangeSelector = m_uiForm.ppPlot->getRangeSelector("FuryFitBackground");
+ return minimizer;
+}
- if ( prop == m_properties["StartX"] )
- {
- fitRangeSelector->setMinimum(val);
- }
- else if ( prop == m_properties["EndX"] )
- {
- fitRangeSelector->setMaximum(val);
- }
- else if ( prop == m_properties["BackgroundA0"])
- {
- backgroundRangeSelector->setMinimum(val);
- m_dblManager->setValue(m_properties["Exponential1.Intensity"], 1.0-val);
- m_dblManager->setValue(m_properties["Exponential2.Intensity"], 1.0-val);
- m_dblManager->setValue(m_properties["StretchedExp.Intensity"], 1.0-val);
- }
- else if( prop == m_properties["Exponential1.Intensity"]
- || prop == m_properties["Exponential2.Intensity"]
- || prop == m_properties["StretchedExp.Intensity"])
- {
- backgroundRangeSelector->setMinimum(1.0-val);
- m_dblManager->setValue(m_properties["Exponential1.Intensity"], val);
- m_dblManager->setValue(m_properties["Exponential2.Intensity"], val);
- m_dblManager->setValue(m_properties["StretchedExp.Intensity"], val);
- }
- }
+void IqtFit::singleFit() {
+ if (!validate())
+ return;
- void IqtFit::checkBoxUpdate(QtProperty * prop, bool checked)
- {
- if(prop == m_properties["UseFABADA"])
- {
- if(checked)
- {
- m_dblManager->setValue(m_properties["MaxIterations"], 20000);
-
- m_properties["FABADA"]->addSubProperty(m_properties["OutputFABADAChain"]);
- m_properties["FABADA"]->addSubProperty(m_properties["FABADAChainLength"]);
- m_properties["FABADA"]->addSubProperty(m_properties["FABADAConvergenceCriteria"]);
- m_properties["FABADA"]->addSubProperty(m_properties["FABADAJumpAcceptanceRate"]);
- }
- else
- {
- m_dblManager->setValue(m_properties["MaxIterations"], 500);
-
- m_properties["FABADA"]->removeSubProperty(m_properties["OutputFABADAChain"]);
- m_properties["FABADA"]->removeSubProperty(m_properties["FABADAChainLength"]);
- m_properties["FABADA"]->removeSubProperty(m_properties["FABADAConvergenceCriteria"]);
- m_properties["FABADA"]->removeSubProperty(m_properties["FABADAJumpAcceptanceRate"]);
- }
- }
- }
+ // Don't plot a new guess curve until there is a fit
+ disconnect(m_dblManager, SIGNAL(propertyChanged(QtProperty *)), this,
+ SLOT(plotGuess(QtProperty *)));
- void IqtFit::constrainIntensities(CompositeFunction_sptr func)
- {
- std::string paramName = "f1.Intensity";
- size_t index = func->parameterIndex(paramName);
+ // First create the function
+ auto function = createFunction();
- switch ( m_uiForm.cbFitType->currentIndex() )
- {
+ const int fitType = m_uiForm.cbFitType->currentIndex();
+ if (m_uiForm.ckConstrainIntensities->isChecked()) {
+ switch (fitType) {
case 0: // 1 Exp
case 2: // 1 Str
- if(!func->isFixed(index))
- {
- func->tie(paramName, "1-f0.A0");
- }
- else
- {
- std::string paramValue = boost::lexical_cast<std::string>(func->getParameter(paramName));
- func->tie(paramName, paramValue);
- func->tie("f0.A0", "1-"+paramName);
- }
+ m_ties = "f1.Intensity = 1-f0.A0";
break;
case 1: // 2 Exp
case 3: // 1 Exp & 1 Str
- if(!func->isFixed(index))
- {
- func->tie(paramName,"1-f2.Intensity-f0.A0");
- }
- else
- {
- std::string paramValue = boost::lexical_cast<std::string>(func->getParameter(paramName));
- func->tie(paramName,"1-f2.Intensity-f0.A0");
- func->tie(paramName, paramValue);
- }
+ m_ties = "f1.Intensity=1-f2.Intensity-f0.A0";
+ break;
+ default:
break;
}
}
+ QString ftype = fitTypeString();
- /**
- * Generates a string that defines the fitting minimizer based on the user
- * options.
- *
- * @return Minimizer as a string
- */
- QString IqtFit::minimizerString(QString outputName) const
- {
- QString minimizer = "Levenberg-Marquardt";
-
- if(m_blnManager->value(m_properties["UseFABADA"]))
- {
- minimizer = "FABADA";
-
- int chainLength = static_cast<int>(m_dblManager->value(m_properties["FABADAChainLength"]));
- minimizer += ",ChainLength=" + QString::number(chainLength);
-
- double convergenceCriteria = m_dblManager->value(m_properties["FABADAConvergenceCriteria"]);
- minimizer += ",ConvergenceCriteria=" + QString::number(convergenceCriteria);
-
- double jumpAcceptanceRate = m_dblManager->value(m_properties["FABADAJumpAcceptanceRate"]);
- minimizer += ",JumpAcceptanceRate=" + QString::number(jumpAcceptanceRate);
-
- minimizer += ",PDF=" + outputName + "_PDF";
-
- if(m_blnManager->value(m_properties["OutputFABADAChain"]))
- minimizer += ",Chains=" + outputName + "_Chain";
- }
-
- return minimizer;
+ updatePlot();
+ if (m_ffInputWS == NULL) {
+ return;
}
- void IqtFit::singleFit()
- {
- if(!validate())
- return;
-
- // Don't plot a new guess curve until there is a fit
- disconnect(m_dblManager, SIGNAL(propertyChanged(QtProperty*)), this, SLOT(plotGuess(QtProperty*)));
-
- // First create the function
- auto function = createFunction();
-
- const int fitType = m_uiForm.cbFitType->currentIndex();
- if ( m_uiForm.ckConstrainIntensities->isChecked() )
- {
- switch ( fitType )
- {
- case 0: // 1 Exp
- case 2: // 1 Str
- m_ties = "f1.Intensity = 1-f0.A0";
- break;
- case 1: // 2 Exp
- case 3: // 1 Exp & 1 Str
- m_ties = "f1.Intensity=1-f2.Intensity-f0.A0";
- break;
- default:
- break;
- }
- }
- QString ftype = fitTypeString();
-
- updatePlot();
- if ( m_ffInputWS == NULL )
- {
- return;
- }
-
- QString pyInput = "from IndirectCommon import getWSprefix\nprint getWSprefix('%1')\n";
- pyInput = pyInput.arg(m_ffInputWSName);
- m_singleFitOutputName = runPythonCode(pyInput).trimmed() +
- QString("fury_") +
- ftype +
- m_uiForm.spPlotSpectrum->text();
-
- // Create the Fit Algorithm
- m_singleFitAlg = AlgorithmManager::Instance().create("Fit");
- m_singleFitAlg->initialize();
- m_singleFitAlg->setPropertyValue("Function", function->asString());
- m_singleFitAlg->setPropertyValue("InputWorkspace", m_ffInputWSName.toStdString());
- m_singleFitAlg->setProperty("WorkspaceIndex", m_uiForm.spPlotSpectrum->text().toInt());
- m_singleFitAlg->setProperty("StartX", m_ffRangeManager->value(m_properties["StartX"]));
- m_singleFitAlg->setProperty("EndX", m_ffRangeManager->value(m_properties["EndX"]));
- m_singleFitAlg->setProperty("MaxIterations", static_cast<int>(m_dblManager->value(m_properties["MaxIterations"])));
- m_singleFitAlg->setProperty("Minimizer", minimizerString(m_singleFitOutputName).toStdString());
- m_singleFitAlg->setProperty("Ties", m_ties.toStdString());
- m_singleFitAlg->setPropertyValue("Output", m_singleFitOutputName.toStdString());
-
- connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)),
- this, SLOT(singleFitComplete(bool)));
-
- m_batchAlgoRunner->addAlgorithm(m_singleFitAlg);
- m_batchAlgoRunner->executeBatchAsync();
- }
+ QString pyInput =
+ "from IndirectCommon import getWSprefix\nprint getWSprefix('%1')\n";
+ pyInput = pyInput.arg(m_ffInputWSName);
+ m_singleFitOutputName = runPythonCode(pyInput).trimmed() + QString("fury_") +
+ ftype + m_uiForm.spPlotSpectrum->text();
+
+ // Create the Fit Algorithm
+ m_singleFitAlg = AlgorithmManager::Instance().create("Fit");
+ m_singleFitAlg->initialize();
+ m_singleFitAlg->setPropertyValue("Function", function->asString());
+ m_singleFitAlg->setPropertyValue("InputWorkspace",
+ m_ffInputWSName.toStdString());
+ m_singleFitAlg->setProperty("WorkspaceIndex",
+ m_uiForm.spPlotSpectrum->text().toInt());
+ m_singleFitAlg->setProperty("StartX",
+ m_ffRangeManager->value(m_properties["StartX"]));
+ m_singleFitAlg->setProperty("EndX",
+ m_ffRangeManager->value(m_properties["EndX"]));
+ m_singleFitAlg->setProperty(
+ "MaxIterations",
+ static_cast<int>(m_dblManager->value(m_properties["MaxIterations"])));
+ m_singleFitAlg->setProperty(
+ "Minimizer", minimizerString(m_singleFitOutputName).toStdString());
+ m_singleFitAlg->setProperty("Ties", m_ties.toStdString());
+ m_singleFitAlg->setPropertyValue("Output",
+ m_singleFitOutputName.toStdString());
+
+ connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
+ SLOT(singleFitComplete(bool)));
+
+ m_batchAlgoRunner->addAlgorithm(m_singleFitAlg);
+ m_batchAlgoRunner->executeBatchAsync();
+}
- void IqtFit::singleFitComplete(bool error)
- {
- disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)),
- this, SLOT(singleFitComplete(bool)));
+void IqtFit::singleFitComplete(bool error) {
+ disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
+ SLOT(singleFitComplete(bool)));
- if(error)
- {
- QString msg = "There was an error executing the fitting algorithm. Please see the "
+ if (error) {
+ QString msg =
+ "There was an error executing the fitting algorithm. Please see the "
"Results Log pane for more details.";
- showMessageBox(msg);
- return;
- }
+ showMessageBox(msg);
+ return;
+ }
- IFunction_sptr outputFunc = m_singleFitAlg->getProperty("Function");
+ IFunction_sptr outputFunc = m_singleFitAlg->getProperty("Function");
- // Get params.
- QMap<QString,double> parameters;
- std::vector<std::string> parNames = outputFunc->getParameterNames();
- std::vector<double> parVals;
+ // Get params.
+ QMap<QString, double> parameters;
+ std::vector<std::string> parNames = outputFunc->getParameterNames();
+ std::vector<double> parVals;
- for( size_t i = 0; i < parNames.size(); ++i )
- parVals.push_back(outputFunc->getParameter(parNames[i]));
+ for (size_t i = 0; i < parNames.size(); ++i)
+ parVals.push_back(outputFunc->getParameter(parNames[i]));
- for ( size_t i = 0; i < parNames.size(); ++i )
- parameters[QString(parNames[i].c_str())] = parVals[i];
+ for (size_t i = 0; i < parNames.size(); ++i)
+ parameters[QString(parNames[i].c_str())] = parVals[i];
- m_ffRangeManager->setValue(m_properties["BackgroundA0"], parameters["f0.A0"]);
+ m_ffRangeManager->setValue(m_properties["BackgroundA0"], parameters["f0.A0"]);
- const int fitType = m_uiForm.cbFitType->currentIndex();
- if ( fitType != 2 )
- {
- // Exp 1
- m_dblManager->setValue(m_properties["Exponential1.Intensity"], parameters["f1.Intensity"]);
- m_dblManager->setValue(m_properties["Exponential1.Tau"], parameters["f1.Tau"]);
+ const int fitType = m_uiForm.cbFitType->currentIndex();
+ if (fitType != 2) {
+ // Exp 1
+ m_dblManager->setValue(m_properties["Exponential1.Intensity"],
+ parameters["f1.Intensity"]);
+ m_dblManager->setValue(m_properties["Exponential1.Tau"],
+ parameters["f1.Tau"]);
- if ( fitType == 1 )
- {
- // Exp 2
- m_dblManager->setValue(m_properties["Exponential2.Intensity"], parameters["f2.Intensity"]);
- m_dblManager->setValue(m_properties["Exponential2.Tau"], parameters["f2.Tau"]);
- }
+ if (fitType == 1) {
+ // Exp 2
+ m_dblManager->setValue(m_properties["Exponential2.Intensity"],
+ parameters["f2.Intensity"]);
+ m_dblManager->setValue(m_properties["Exponential2.Tau"],
+ parameters["f2.Tau"]);
}
+ }
- if ( fitType > 1 )
- {
- // Str
- QString fval;
- if ( fitType == 2 ) { fval = "f1."; }
- else { fval = "f2."; }
-
- m_dblManager->setValue(m_properties["StretchedExp.Intensity"], parameters[fval+"Intensity"]);
- m_dblManager->setValue(m_properties["StretchedExp.Tau"], parameters[fval+"Tau"]);
- m_dblManager->setValue(m_properties["StretchedExp.Beta"], parameters[fval+"Beta"]);
+ if (fitType > 1) {
+ // Str
+ QString fval;
+ if (fitType == 2) {
+ fval = "f1.";
+ } else {
+ fval = "f2.";
}
- // Can start upddating the guess curve again
- connect(m_dblManager, SIGNAL(propertyChanged(QtProperty*)), this, SLOT(plotGuess(QtProperty*)));
-
- // Plot the guess first so that it is under the fit
- plotGuess(NULL);
- // Now show the fitted curve of the mini plot
- m_uiForm.ppPlot->addSpectrum("Fit", m_singleFitOutputName + "_Workspace", 1, Qt::red);
-
- m_pythonExportWsName = "";
+ m_dblManager->setValue(m_properties["StretchedExp.Intensity"],
+ parameters[fval + "Intensity"]);
+ m_dblManager->setValue(m_properties["StretchedExp.Tau"],
+ parameters[fval + "Tau"]);
+ m_dblManager->setValue(m_properties["StretchedExp.Beta"],
+ parameters[fval + "Beta"]);
}
- void IqtFit::plotGuess(QtProperty*)
- {
- // Do nothing if there is no sample data curve
- if(!m_uiForm.ppPlot->hasCurve("Sample"))
- return;
+ // Can start upddating the guess curve again
+ connect(m_dblManager, SIGNAL(propertyChanged(QtProperty *)), this,
+ SLOT(plotGuess(QtProperty *)));
- CompositeFunction_sptr function = createFunction(true);
+ // Plot the guess first so that it is under the fit
+ plotGuess(NULL);
+ // Now show the fitted curve of the mini plot
+ m_uiForm.ppPlot->addSpectrum("Fit", m_singleFitOutputName + "_Workspace", 1,
+ Qt::red);
- // Create the double* array from the input workspace
- const size_t binIndxLow = m_ffInputWS->binIndexOf(m_ffRangeManager->value(m_properties["StartX"]));
- const size_t binIndxHigh = m_ffInputWS->binIndexOf(m_ffRangeManager->value(m_properties["EndX"]));
- const size_t nData = binIndxHigh - binIndxLow;
+ m_pythonExportWsName = "";
+}
- std::vector<double> inputXData(nData);
+void IqtFit::plotGuess(QtProperty *) {
+ // Do nothing if there is no sample data curve
+ if (!m_uiForm.ppPlot->hasCurve("Sample"))
+ return;
- const Mantid::MantidVec& XValues = m_ffInputWS->readX(0);
+ CompositeFunction_sptr function = createFunction(true);
- const bool isHistogram = m_ffInputWS->isHistogramData();
+ // Create the double* array from the input workspace
+ const size_t binIndxLow =
+ m_ffInputWS->binIndexOf(m_ffRangeManager->value(m_properties["StartX"]));
+ const size_t binIndxHigh =
+ m_ffInputWS->binIndexOf(m_ffRangeManager->value(m_properties["EndX"]));
+ const size_t nData = binIndxHigh - binIndxLow;
- for ( size_t i = 0; i < nData ; i++ )
- {
- if ( isHistogram )
- inputXData[i] = 0.5*(XValues[binIndxLow+i]+XValues[binIndxLow+i+1]);
- else
- inputXData[i] = XValues[binIndxLow+i];
- }
+ std::vector<double> inputXData(nData);
- FunctionDomain1DVector domain(inputXData);
- FunctionValues outputData(domain);
- function->function(domain, outputData);
+ const Mantid::MantidVec &XValues = m_ffInputWS->readX(0);
- QVector<double> dataX;
- QVector<double> dataY;
+ const bool isHistogram = m_ffInputWS->isHistogramData();
- for ( size_t i = 0; i < nData; i++ )
- {
- dataX.append(inputXData[i]);
- dataY.append(outputData.getCalculated(i));
- }
- IAlgorithm_sptr createWsAlg = AlgorithmManager::Instance().create("CreateWorkspace");
- createWsAlg->initialize();
- createWsAlg->setChild(true);
- createWsAlg->setLogging(false);
- createWsAlg->setProperty("OutputWorkspace", "__GuessAnon");
- createWsAlg->setProperty("NSpec", 1);
- createWsAlg->setProperty("DataX", dataX.toStdVector());
- createWsAlg->setProperty("DataY", dataY.toStdVector());
- createWsAlg->execute();
- MatrixWorkspace_sptr guessWs = createWsAlg->getProperty("OutputWorkspace");
-
- m_uiForm.ppPlot->addSpectrum("Guess", guessWs, 0, Qt::green);
+ for (size_t i = 0; i < nData; i++) {
+ if (isHistogram)
+ inputXData[i] =
+ 0.5 * (XValues[binIndxLow + i] + XValues[binIndxLow + i + 1]);
+ else
+ inputXData[i] = XValues[binIndxLow + i];
}
- void IqtFit::fitContextMenu(const QPoint &)
- {
- QtBrowserItem* item(NULL);
+ FunctionDomain1DVector domain(inputXData);
+ FunctionValues outputData(domain);
+ function->function(domain, outputData);
- item = m_ffTree->currentItem();
+ QVector<double> dataX;
+ QVector<double> dataY;
- if ( ! item )
- return;
+ for (size_t i = 0; i < nData; i++) {
+ dataX.append(inputXData[i]);
+ dataY.append(outputData.getCalculated(i));
+ }
+ IAlgorithm_sptr createWsAlg =
+ AlgorithmManager::Instance().create("CreateWorkspace");
+ createWsAlg->initialize();
+ createWsAlg->setChild(true);
+ createWsAlg->setLogging(false);
+ createWsAlg->setProperty("OutputWorkspace", "__GuessAnon");
+ createWsAlg->setProperty("NSpec", 1);
+ createWsAlg->setProperty("DataX", dataX.toStdVector());
+ createWsAlg->setProperty("DataY", dataY.toStdVector());
+ createWsAlg->execute();
+ MatrixWorkspace_sptr guessWs = createWsAlg->getProperty("OutputWorkspace");
+
+ m_uiForm.ppPlot->addSpectrum("Guess", guessWs, 0, Qt::green);
+}
- // is it a fit property ?
- QtProperty* prop = item->property();
+void IqtFit::fitContextMenu(const QPoint &) {
+ QtBrowserItem *item(NULL);
- // is it already fixed?
- bool fixed = prop->propertyManager() != m_dblManager;
+ item = m_ffTree->currentItem();
- if ( fixed && prop->propertyManager() != m_stringManager )
- return;
+ if (!item)
+ return;
- // Create the menu
- QMenu* menu = new QMenu("IqtFit", m_ffTree);
- QAction* action;
+ // is it a fit property ?
+ QtProperty *prop = item->property();
- if ( ! fixed )
- {
- action = new QAction("Fix", m_parentWidget);
- connect(action, SIGNAL(triggered()), this, SLOT(fixItem()));
- }
- else
- {
- action = new QAction("Remove Fix", m_parentWidget);
- connect(action, SIGNAL(triggered()), this, SLOT(unFixItem()));
- }
+ // is it already fixed?
+ bool fixed = prop->propertyManager() != m_dblManager;
- menu->addAction(action);
+ if (fixed && prop->propertyManager() != m_stringManager)
+ return;
- // Show the menu
- menu->popup(QCursor::pos());
+ // Create the menu
+ QMenu *menu = new QMenu("IqtFit", m_ffTree);
+ QAction *action;
+
+ if (!fixed) {
+ action = new QAction("Fix", m_parentWidget);
+ connect(action, SIGNAL(triggered()), this, SLOT(fixItem()));
+ } else {
+ action = new QAction("Remove Fix", m_parentWidget);
+ connect(action, SIGNAL(triggered()), this, SLOT(unFixItem()));
}
- void IqtFit::fixItem()
- {
- QtBrowserItem* item = m_ffTree->currentItem();
+ menu->addAction(action);
- // Determine what the property is.
- QtProperty* prop = item->property();
+ // Show the menu
+ menu->popup(QCursor::pos());
+}
- QtProperty* fixedProp = m_stringManager->addProperty( prop->propertyName() );
- QtProperty* fprlbl = m_stringManager->addProperty("Fixed");
- fixedProp->addSubProperty(fprlbl);
- m_stringManager->setValue(fixedProp, prop->valueText());
+void IqtFit::fixItem() {
+ QtBrowserItem *item = m_ffTree->currentItem();
- item->parent()->property()->addSubProperty(fixedProp);
- m_fixedProps[fixedProp] = prop;
- item->parent()->property()->removeSubProperty(prop);
- }
+ // Determine what the property is.
+ QtProperty *prop = item->property();
- void IqtFit::unFixItem()
- {
- QtBrowserItem* item = m_ffTree->currentItem();
+ QtProperty *fixedProp = m_stringManager->addProperty(prop->propertyName());
+ QtProperty *fprlbl = m_stringManager->addProperty("Fixed");
+ fixedProp->addSubProperty(fprlbl);
+ m_stringManager->setValue(fixedProp, prop->valueText());
- QtProperty* prop = item->property();
- if ( prop->subProperties().empty() )
- {
- item = item->parent();
- prop = item->property();
- }
+ item->parent()->property()->addSubProperty(fixedProp);
+ m_fixedProps[fixedProp] = prop;
+ item->parent()->property()->removeSubProperty(prop);
+}
+
+void IqtFit::unFixItem() {
+ QtBrowserItem *item = m_ffTree->currentItem();
- item->parent()->property()->addSubProperty(m_fixedProps[prop]);
- item->parent()->property()->removeSubProperty(prop);
- m_fixedProps.remove(prop);
- QtProperty* proplbl = prop->subProperties()[0];
- delete proplbl;
- delete prop;
+ QtProperty *prop = item->property();
+ if (prop->subProperties().empty()) {
+ item = item->parent();
+ prop = item->property();
}
+ item->parent()->property()->addSubProperty(m_fixedProps[prop]);
+ item->parent()->property()->removeSubProperty(prop);
+ m_fixedProps.remove(prop);
+ QtProperty *proplbl = prop->subProperties()[0];
+ delete proplbl;
+ delete prop;
+}
+
} // namespace IDA
} // namespace CustomInterfaces
} // namespace MantidQt