diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
index 0a8f60acd03db66326f56aca299f2751036ba161..98a4fcfe756138808270ea99b2d1c7200a8a2667 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
@@ -6,72 +6,73 @@
#include "MantidAPI/MatrixWorkspace_fwd.h"
#include "MantidAPI/CompositeFunction.h"
-namespace MantidQt
-{
-namespace CustomInterfaces
-{
-namespace IDA
-{
- class DLLExport ConvFit : public IndirectDataAnalysisTab
- {
- Q_OBJECT
+namespace MantidQt {
+namespace CustomInterfaces {
+namespace IDA {
+class DLLExport ConvFit : public IndirectDataAnalysisTab {
+ Q_OBJECT
- public:
- ConvFit(QWidget * parent = 0);
+public:
+ ConvFit(QWidget *parent = 0);
- private:
- virtual void setup();
- virtual void run();
- virtual bool validate();
- virtual void loadSettings(const QSettings & settings);
+private:
+ virtual void setup();
+ virtual void run();
+ virtual bool validate();
+ virtual void loadSettings(const QSettings &settings);
- private slots:
- void typeSelection(int index);
- void bgTypeSelection(int index);
- void newDataLoaded(const QString wsName);
- void extendResolutionWorkspace();
- void updatePlot();
- void plotGuess();
- void singleFit();
- void specMinChanged(int value);
- void specMaxChanged(int value);
- void minChanged(double);
- void maxChanged(double);
- void backgLevel(double);
- void updateRS(QtProperty*, double);
- void checkBoxUpdate(QtProperty*, bool);
- void hwhmChanged(double);
- void hwhmUpdateRS(double);
- void fitContextMenu(const QPoint &);
- void fixItem();
- void unFixItem();
- void showTieCheckbox(QString);
- void updatePlotOptions();
- void singleFitComplete(bool error);
+private slots:
+ void typeSelection(int index);
+ void bgTypeSelection(int index);
+ void newDataLoaded(const QString wsName);
+ void extendResolutionWorkspace();
+ void updatePlot();
+ void plotGuess();
+ void singleFit();
+ void specMinChanged(int value);
+ void specMaxChanged(int value);
+ void minChanged(double);
+ void maxChanged(double);
+ void backgLevel(double);
+ void updateRS(QtProperty *, double);
+ void checkBoxUpdate(QtProperty *, bool);
+ void hwhmChanged(double);
+ void hwhmUpdateRS(double);
+ void fitContextMenu(const QPoint &);
+ void fixItem();
+ void unFixItem();
+ void showTieCheckbox(QString);
+ void singleFitComplete(bool error);
+ void fitFunctionSelected(const QString &);
- private:
- boost::shared_ptr<Mantid::API::CompositeFunction> createFunction(bool tieCentres=false);
- double getInstrumentResolution(std::string workspaceName);
- QtProperty* createLorentzian(const QString &);
- QtProperty* createDiffSphere(const QString &);
- QtProperty* createDiffRotDiscreteCircle(const QString &);
- void createTemperatureCorrection(Mantid::API::CompositeFunction_sptr product);
- void populateFunction(Mantid::API::IFunction_sptr func, Mantid::API::IFunction_sptr comp, QtProperty* group, const std::string & pref, bool tie);
- QString fitTypeString() const;
- QString backgroundString() const;
- QString minimizerString(QString outputName) const;
- Ui::ConvFit m_uiForm;
- QtStringPropertyManager* m_stringManager;
- QtTreePropertyBrowser* m_cfTree;
- QMap<QtProperty*, QtProperty*> m_fixedProps;
- Mantid::API::MatrixWorkspace_sptr m_cfInputWS;
- QString m_cfInputWSName;
- bool m_confitResFileType;
- Mantid::API::IAlgorithm_sptr m_singleFitAlg;
- QString m_singleFitOutputName;
+private:
+ boost::shared_ptr<Mantid::API::CompositeFunction>
+ createFunction(bool tieCentres = false);
+ double getInstrumentResolution(std::string workspaceName);
+ QtProperty *createFitType(const QString &);
- };
+ void createTemperatureCorrection(Mantid::API::CompositeFunction_sptr product);
+ void populateFunction(Mantid::API::IFunction_sptr func,
+ Mantid::API::IFunction_sptr comp, QtProperty *group,
+ const std::string &pref, bool tie);
+ QString fitTypeString() const;
+ QString backgroundString() const;
+ QString minimizerString(QString outputName) const;
+ QStringList getFunctionParameters(QString);
+ void updatePlotOptions();
+
+ Ui::ConvFit m_uiForm;
+ QtStringPropertyManager *m_stringManager;
+ QtTreePropertyBrowser *m_cfTree;
+ QMap<QtProperty *, QtProperty *> m_fixedProps;
+ Mantid::API::MatrixWorkspace_sptr m_cfInputWS;
+ QString m_cfInputWSName;
+ bool m_confitResFileType;
+ Mantid::API::IAlgorithm_sptr m_singleFitAlg;
+ QString m_singleFitOutputName;
+ QStringList m_fitStrings;
+};
} // namespace IDA
} // namespace CustomInterfaces
} // namespace MantidQt
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
index fb172a6595d5dcf7a05d396c2f15dfdb2d733c99..c997de2f86eacfb29fd7b8ade6e586b162fb79a6 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
@@ -143,14 +143,29 @@
</item>
<item>
<property name="text">
- <string>Diffusion Sphere</string>
+ <string>InelasticDiffSphere</string>
</property>
</item>
<item>
<property name="text">
- <string>Diffusion Circle</string>
+ <string>InelasticDiffRotDiscreteCircle</string>
</property>
</item>
+ <item>
+ <property name="text">
+ <string>ElasticDiffSphere</string>
+ </property>
+ </item>
+ <item>
+ <property name="text">
+ <string>ElasticDiffRotDiscreteCircle</string>
+ </property>
+ </item>
+ <item>
+ <property name="text">
+ <string>StretchedExpFT</string>
+ </property>
+ </item>
</widget>
</item>
</layout>
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
index 4d64f9a09be1b757859df468806500a9475d9e6a..0c08f51ba496c2b6f68089b501c2ac0e6802a0fa 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
@@ -1,11 +1,12 @@
#include "MantidQtCustomInterfaces/Indirect/ConvFit.h"
#include "MantidQtCustomInterfaces/UserInputValidator.h"
+
#include "MantidQtMantidWidgets/RangeSelector.h"
#include "MantidAPI/AlgorithmManager.h"
-#include "MantidAPI/FunctionFactory.h"
#include "MantidAPI/FunctionDomain1D.h"
+#include "MantidAPI/FunctionFactory.h"
#include <QDoubleValidator>
#include <QFileInfo>
@@ -16,1459 +17,1478 @@
using namespace Mantid::API;
-namespace
-{
- Mantid::Kernel::Logger g_log("ConvFit");
+namespace {
+Mantid::Kernel::Logger g_log("ConvFit");
}
-namespace MantidQt
-{
-namespace CustomInterfaces
-{
-namespace IDA
-{
- ConvFit::ConvFit(QWidget * parent) :
- IndirectDataAnalysisTab(parent),
- m_stringManager(NULL), m_cfTree(NULL),
- m_fixedProps(),
- m_cfInputWS(), m_cfInputWSName(),
- m_confitResFileType()
- {
- m_uiForm.setupUi(parent);
- }
+namespace MantidQt {
+namespace CustomInterfaces {
+namespace IDA {
+ConvFit::ConvFit(QWidget *parent)
+ : IndirectDataAnalysisTab(parent), m_stringManager(NULL), m_cfTree(NULL),
+ m_fixedProps(), m_cfInputWS(), m_cfInputWSName(), m_confitResFileType() {
+ m_uiForm.setupUi(parent);
+}
- void ConvFit::setup()
- {
- // Create Property Managers
- m_stringManager = new QtStringPropertyManager();
-
- // Create TreeProperty Widget
- m_cfTree = new QtTreePropertyBrowser();
- m_uiForm.properties->addWidget(m_cfTree);
-
- // add factories to managers
- m_cfTree->setFactoryForManager(m_blnManager, m_blnEdFac);
- m_cfTree->setFactoryForManager(m_dblManager, m_dblEdFac);
-
- // Create Range Selectors
- auto fitRangeSelector = m_uiForm.ppPlot->addRangeSelector("ConvFitRange");
- auto backRangeSelector = m_uiForm.ppPlot->addRangeSelector("ConvFitBackRange",
- MantidWidgets::RangeSelector::YSINGLE);
- auto hwhmRangeSelector = m_uiForm.ppPlot->addRangeSelector("ConvFitHWHM");
- backRangeSelector->setColour(Qt::darkGreen);
- backRangeSelector->setRange(0.0, 1.0);
- hwhmRangeSelector->setColour(Qt::red);
-
- // Populate Property Widget
-
- // Option to convolve members
- m_properties["Convolve"] = m_blnManager->addProperty("Convolve");
- m_cfTree->addProperty(m_properties["Convolve"]);
- m_blnManager->setValue(m_properties["Convolve"], true);
-
- // Max iterations option
- m_properties["MaxIterations"] = m_dblManager->addProperty("Max Iterations");
- m_dblManager->setDecimals(m_properties["MaxIterations"], 0);
- m_dblManager->setValue(m_properties["MaxIterations"], 500);
- m_cfTree->addProperty(m_properties["MaxIterations"]);
-
- // Fitting range
- m_properties["FitRange"] = m_grpManager->addProperty("Fitting Range");
- m_properties["StartX"] = m_dblManager->addProperty("StartX");
- m_dblManager->setDecimals(m_properties["StartX"], NUM_DECIMALS);
- m_properties["EndX"] = m_dblManager->addProperty("EndX");
- m_dblManager->setDecimals(m_properties["EndX"], NUM_DECIMALS);
- m_properties["FitRange"]->addSubProperty(m_properties["StartX"]);
- m_properties["FitRange"]->addSubProperty(m_properties["EndX"]);
- m_cfTree->addProperty(m_properties["FitRange"]);
-
- // 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_cfTree->addProperty(m_properties["FABADA"]);
-
- // Background type
- m_properties["LinearBackground"] = m_grpManager->addProperty("Background");
- m_properties["BGA0"] = m_dblManager->addProperty("A0");
- m_dblManager->setDecimals(m_properties["BGA0"], NUM_DECIMALS);
- m_properties["BGA1"] = m_dblManager->addProperty("A1");
- m_dblManager->setDecimals(m_properties["BGA1"], NUM_DECIMALS);
- m_properties["LinearBackground"]->addSubProperty(m_properties["BGA0"]);
- m_properties["LinearBackground"]->addSubProperty(m_properties["BGA1"]);
- m_cfTree->addProperty(m_properties["LinearBackground"]);
-
- // Delta Function
- m_properties["DeltaFunction"] = m_grpManager->addProperty("Delta Function");
- m_properties["UseDeltaFunc"] = m_blnManager->addProperty("Use");
- m_properties["DeltaHeight"] = m_dblManager->addProperty("Height");
- m_dblManager->setDecimals(m_properties["DeltaHeight"], NUM_DECIMALS);
- m_properties["DeltaFunction"]->addSubProperty(m_properties["UseDeltaFunc"]);
- m_cfTree->addProperty(m_properties["DeltaFunction"]);
-
- // Fit functions
- m_properties["Lorentzian1"] = createLorentzian("Lorentzian 1");
- m_properties["Lorentzian2"] = createLorentzian("Lorentzian 2");
- m_properties["DiffSphere"] = createDiffSphere("Diffusion Sphere");
- m_properties["DiffRotDiscreteCircle"] = createDiffRotDiscreteCircle("Diffusion Circle");
-
- m_uiForm.leTempCorrection->setValidator(new QDoubleValidator(m_parentWidget));
-
- // Connections
- connect(fitRangeSelector, SIGNAL(minValueChanged(double)), this, SLOT(minChanged(double)));
- connect(fitRangeSelector, SIGNAL(maxValueChanged(double)), this, SLOT(maxChanged(double)));
- connect(backRangeSelector, SIGNAL(minValueChanged(double)), this, SLOT(backgLevel(double)));
- connect(hwhmRangeSelector, SIGNAL(minValueChanged(double)), this, SLOT(hwhmChanged(double)));
- connect(hwhmRangeSelector, SIGNAL(maxValueChanged(double)), this, SLOT(hwhmChanged(double)));
- connect(m_dblManager, SIGNAL(valueChanged(QtProperty*, double)), this, SLOT(updateRS(QtProperty*, double)));
- connect(m_blnManager, SIGNAL(valueChanged(QtProperty*, bool)), this, SLOT(checkBoxUpdate(QtProperty*, bool)));
- connect(m_uiForm.ckTempCorrection, SIGNAL(toggled(bool)), m_uiForm.leTempCorrection, SLOT(setEnabled(bool)));
-
- // Update guess curve when certain things happen
- connect(m_dblManager, SIGNAL(propertyChanged(QtProperty*)), this, SLOT(plotGuess()));
- connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this, SLOT(plotGuess()));
- connect(m_uiForm.ckPlotGuess, SIGNAL(stateChanged(int)), this, SLOT(plotGuess()));
-
- // Have FWHM Range linked to Fit Start/End Range
- connect(fitRangeSelector, SIGNAL(rangeChanged(double, double)),
- hwhmRangeSelector, SLOT(setRange(double, double)));
- hwhmRangeSelector->setRange(-1.0, 1.0);
- hwhmUpdateRS(0.02);
-
- typeSelection(m_uiForm.cbFitType->currentIndex());
- bgTypeSelection(m_uiForm.cbBackground->currentIndex());
-
- // Replot input automatically when file / spec no changes
- connect(m_uiForm.spPlotSpectrum, SIGNAL(valueChanged(int)), this, SLOT(updatePlot()));
- connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString&)), this, SLOT(newDataLoaded(const QString&)));
-
- connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString&)), this, SLOT(extendResolutionWorkspace()));
- connect(m_uiForm.dsResInput, SIGNAL(dataReady(const QString&)), this, SLOT(extendResolutionWorkspace()));
-
- connect(m_uiForm.spSpectraMin, SIGNAL(valueChanged(int)), this, SLOT(specMinChanged(int)));
- connect(m_uiForm.spSpectraMax, SIGNAL(valueChanged(int)), this, SLOT(specMaxChanged(int)));
-
- connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this, SLOT(typeSelection(int)));
- connect(m_uiForm.cbBackground, SIGNAL(currentIndexChanged(int)), this, SLOT(bgTypeSelection(int)));
- connect(m_uiForm.pbSingleFit, SIGNAL(clicked()), this, SLOT(singleFit()));
-
- // Context menu
- m_cfTree->setContextMenuPolicy(Qt::CustomContextMenu);
- connect(m_cfTree, SIGNAL(customContextMenuRequested(const QPoint &)), this, SLOT(fitContextMenu(const QPoint &)));
-
- // Tie
- connect(m_uiForm.cbFitType,SIGNAL(currentIndexChanged(QString)),SLOT(showTieCheckbox(QString)));
- showTieCheckbox( m_uiForm.cbFitType->currentText() );
+void ConvFit::setup() {
+ // Create Property Managers
+ m_stringManager = new QtStringPropertyManager();
+
+ // Initialise fitTypeStrings
+ m_fitStrings = QStringList() << ""
+ << "1L"
+ << "2L"
+ << "IDS"
+ << "IDC"
+ << "EDS"
+ << "EDC"
+ << "SFT";
+
+ // Create TreeProperty Widget
+ m_cfTree = new QtTreePropertyBrowser();
+ m_uiForm.properties->addWidget(m_cfTree);
+
+ // add factories to managers
+ m_cfTree->setFactoryForManager(m_blnManager, m_blnEdFac);
+ m_cfTree->setFactoryForManager(m_dblManager, m_dblEdFac);
+
+ // Create Range Selectors
+ auto fitRangeSelector = m_uiForm.ppPlot->addRangeSelector("ConvFitRange");
+ auto backRangeSelector = m_uiForm.ppPlot->addRangeSelector(
+ "ConvFitBackRange", MantidWidgets::RangeSelector::YSINGLE);
+ auto hwhmRangeSelector = m_uiForm.ppPlot->addRangeSelector("ConvFitHWHM");
+ backRangeSelector->setColour(Qt::darkGreen);
+ backRangeSelector->setRange(0.0, 1.0);
+ hwhmRangeSelector->setColour(Qt::red);
+
+ // Populate Property Widget
+
+ // Option to convolve members
+ m_properties["Convolve"] = m_blnManager->addProperty("Convolve");
+ m_cfTree->addProperty(m_properties["Convolve"]);
+ m_blnManager->setValue(m_properties["Convolve"], true);
+
+ // Max iterations option
+ m_properties["MaxIterations"] = m_dblManager->addProperty("Max Iterations");
+ m_dblManager->setDecimals(m_properties["MaxIterations"], 0);
+ m_dblManager->setValue(m_properties["MaxIterations"], 500);
+ m_cfTree->addProperty(m_properties["MaxIterations"]);
+
+ // Fitting range
+ m_properties["FitRange"] = m_grpManager->addProperty("Fitting Range");
+ m_properties["StartX"] = m_dblManager->addProperty("StartX");
+ m_dblManager->setDecimals(m_properties["StartX"], NUM_DECIMALS);
+ m_properties["EndX"] = m_dblManager->addProperty("EndX");
+ m_dblManager->setDecimals(m_properties["EndX"], NUM_DECIMALS);
+ m_properties["FitRange"]->addSubProperty(m_properties["StartX"]);
+ m_properties["FitRange"]->addSubProperty(m_properties["EndX"]);
+ m_cfTree->addProperty(m_properties["FitRange"]);
+
+ // 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_cfTree->addProperty(m_properties["FABADA"]);
+
+ // Background type
+ m_properties["LinearBackground"] = m_grpManager->addProperty("Background");
+ m_properties["BGA0"] = m_dblManager->addProperty("A0");
+ m_dblManager->setDecimals(m_properties["BGA0"], NUM_DECIMALS);
+ m_properties["BGA1"] = m_dblManager->addProperty("A1");
+ m_dblManager->setDecimals(m_properties["BGA1"], NUM_DECIMALS);
+ m_properties["LinearBackground"]->addSubProperty(m_properties["BGA0"]);
+ m_properties["LinearBackground"]->addSubProperty(m_properties["BGA1"]);
+ m_cfTree->addProperty(m_properties["LinearBackground"]);
+
+ // Delta Function
+ m_properties["DeltaFunction"] = m_grpManager->addProperty("Delta Function");
+ m_properties["UseDeltaFunc"] = m_blnManager->addProperty("Use");
+ m_properties["DeltaHeight"] = m_dblManager->addProperty("Height");
+ m_dblManager->setDecimals(m_properties["DeltaHeight"], NUM_DECIMALS);
+ m_properties["DeltaFunction"]->addSubProperty(m_properties["UseDeltaFunc"]);
+ m_cfTree->addProperty(m_properties["DeltaFunction"]);
+
+ // Fit functions
+ m_properties["Lorentzian1"] = createFitType("Lorentzian 1");
+ m_properties["Lorentzian2"] = createFitType("Lorentzian 2");
+ m_properties["DiffSphere"] = createFitType("DiffSphere");
+ m_properties["DiffRotDiscreteCircle"] =
+ createFitType("DiffRotDiscreteCircle");
+ m_properties["ElasticDiffSphere"] = createFitType("ElasticDiffSphere");
+ m_properties["ElasticDiffRotDiscreteCircle"] =
+ createFitType("ElasticDiffRotDiscreteCircle");
+ m_properties["InelasticDiffSphere"] = createFitType("InelasticDiffSphere");
+ m_properties["InelasticDiffRotDiscreteCircle"] =
+ createFitType("InelasticDiffRotDiscreteCircle");
+ m_properties["StretchedExpFT"] = createFitType("StretchedExpFT");
+
+ // Update fit parameters in browser when function is selected
+ connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(QString)), this,
+ SLOT(fitFunctionSelected(const QString &)));
+ fitFunctionSelected(m_uiForm.cbFitType->currentText());
+
+ m_uiForm.leTempCorrection->setValidator(new QDoubleValidator(m_parentWidget));
+
+ // Connections
+ connect(fitRangeSelector, SIGNAL(minValueChanged(double)), this,
+ SLOT(minChanged(double)));
+ connect(fitRangeSelector, SIGNAL(maxValueChanged(double)), this,
+ SLOT(maxChanged(double)));
+ connect(backRangeSelector, SIGNAL(minValueChanged(double)), this,
+ SLOT(backgLevel(double)));
+ connect(hwhmRangeSelector, SIGNAL(minValueChanged(double)), this,
+ SLOT(hwhmChanged(double)));
+ connect(hwhmRangeSelector, SIGNAL(maxValueChanged(double)), this,
+ SLOT(hwhmChanged(double)));
+ connect(m_dblManager, SIGNAL(valueChanged(QtProperty *, double)), this,
+ SLOT(updateRS(QtProperty *, double)));
+ connect(m_blnManager, SIGNAL(valueChanged(QtProperty *, bool)), this,
+ SLOT(checkBoxUpdate(QtProperty *, bool)));
+ connect(m_uiForm.ckTempCorrection, SIGNAL(toggled(bool)),
+ m_uiForm.leTempCorrection, SLOT(setEnabled(bool)));
+
+ // Update guess curve when certain things happen
+ connect(m_dblManager, SIGNAL(propertyChanged(QtProperty *)), this,
+ SLOT(plotGuess()));
+ connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this,
+ SLOT(plotGuess()));
+ connect(m_uiForm.ckPlotGuess, SIGNAL(stateChanged(int)), this,
+ SLOT(plotGuess()));
+
+ // Have FWHM Range linked to Fit Start/End Range
+ connect(fitRangeSelector, SIGNAL(rangeChanged(double, double)),
+ hwhmRangeSelector, SLOT(setRange(double, double)));
+ hwhmRangeSelector->setRange(-1.0, 1.0);
+ hwhmUpdateRS(0.02);
+
+ typeSelection(m_uiForm.cbFitType->currentIndex());
+ bgTypeSelection(m_uiForm.cbBackground->currentIndex());
+
+ // Replot input automatically when file / spec no changes
+ connect(m_uiForm.spPlotSpectrum, SIGNAL(valueChanged(int)), this,
+ SLOT(updatePlot()));
+ connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString &)), this,
+ SLOT(newDataLoaded(const QString &)));
+
+ connect(m_uiForm.dsSampleInput, SIGNAL(dataReady(const QString &)), this,
+ SLOT(extendResolutionWorkspace()));
+ connect(m_uiForm.dsResInput, SIGNAL(dataReady(const QString &)), this,
+ SLOT(extendResolutionWorkspace()));
+
+ connect(m_uiForm.spSpectraMin, SIGNAL(valueChanged(int)), this,
+ SLOT(specMinChanged(int)));
+ connect(m_uiForm.spSpectraMax, SIGNAL(valueChanged(int)), this,
+ SLOT(specMaxChanged(int)));
+
+ connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(int)), this,
+ SLOT(typeSelection(int)));
+ connect(m_uiForm.cbBackground, SIGNAL(currentIndexChanged(int)), this,
+ SLOT(bgTypeSelection(int)));
+ connect(m_uiForm.pbSingleFit, SIGNAL(clicked()), this, SLOT(singleFit()));
+
+ // Context menu
+ m_cfTree->setContextMenuPolicy(Qt::CustomContextMenu);
+ connect(m_cfTree, SIGNAL(customContextMenuRequested(const QPoint &)), this,
+ SLOT(fitContextMenu(const QPoint &)));
+
+ // Tie
+ connect(m_uiForm.cbFitType, SIGNAL(currentIndexChanged(QString)),
+ SLOT(showTieCheckbox(QString)));
+ showTieCheckbox(m_uiForm.cbFitType->currentText());
+
+ updatePlotOptions();
+}
- updatePlotOptions();
+/**
+ * Converts data into a python script which prodcues the output workspace
+ */
+void ConvFit::run() {
+ if (m_cfInputWS == NULL) {
+ g_log.error("No workspace loaded");
+ return;
}
+ QString fitType = fitTypeString();
+ QString bgType = backgroundString();
- void ConvFit::run()
- {
- if ( m_cfInputWS == NULL )
- {
- g_log.error("No workspace loaded");
- return;
- }
-
- QString fitType = fitTypeString();
- QString bgType = backgroundString();
-
- if(fitType == "")
- {
- g_log.error("No fit type defined");
- }
-
- bool useTies = m_uiForm.ckTieCentres->isChecked();
- QString ties = (useTies ? "True" : "False");
-
- CompositeFunction_sptr func = createFunction(useTies);
- std::string function = std::string(func->asString());
- QString stX = m_properties["StartX"]->valueText();
- QString enX = m_properties["EndX"]->valueText();
- QString specMin = m_uiForm.spSpectraMin->text();
- QString specMax = m_uiForm.spSpectraMax->text();
- int maxIterations = static_cast<int>(m_dblManager->value(m_properties["MaxIterations"]));
-
- QString pyInput =
- "from IndirectDataAnalysis import confitSeq\n"
- "input = '" + m_cfInputWSName + "'\n"
- "func = r'" + QString::fromStdString(function) + "'\n"
- "startx = " + stX + "\n"
- "endx = " + enX + "\n"
- "plot = '" + m_uiForm.cbPlotType->currentText() + "'\n"
- "ties = " + ties + "\n"
- "specMin = " + specMin + "\n"
- "specMax = " + specMax + "\n"
- "max_iterations = " + QString::number(maxIterations) + "\n"
- "minimizer = '" + minimizerString("$outputname_$wsindex") + "'\n"
- "save = " + (m_uiForm.ckSave->isChecked() ? "True\n" : "False\n");
-
- if ( m_blnManager->value(m_properties["Convolve"]) ) pyInput += "convolve = True\n";
- else pyInput += "convolve = False\n";
-
- QString temperature = m_uiForm.leTempCorrection->text();
- bool useTempCorrection = (!temperature.isEmpty() && m_uiForm.ckTempCorrection->isChecked());
- if ( useTempCorrection )
- {
- pyInput += "temp=" + temperature + "\n";
- }
- else
- {
- pyInput += "temp=None\n";
- }
-
- pyInput +=
- "bg = '" + bgType + "'\n"
- "ftype = '" + fitType + "'\n"
- "rws = confitSeq(input, func, startx, endx, ftype, bg, temp, specMin, specMax, convolve, max_iterations=max_iterations, minimizer=minimizer, Plot=plot, Save=save)\n"
- "AddSampleLog(Workspace=rws, LogName='res_workspace', LogText='" + m_uiForm.dsResInput->getCurrentDataName() + "')\n"
- "print rws\n";
+ if (fitType == "") {
+ g_log.error("No fit type defined");
+ }
- QString pyOutput = runPythonCode(pyInput);
+ bool useTies = m_uiForm.ckTieCentres->isChecked();
+ QString ties = (useTies ? "True" : "False");
+
+ CompositeFunction_sptr func = createFunction(useTies);
+ std::string function = std::string(func->asString());
+ QString stX = m_properties["StartX"]->valueText();
+ QString enX = m_properties["EndX"]->valueText();
+ QString specMin = m_uiForm.spSpectraMin->text();
+ QString specMax = m_uiForm.spSpectraMax->text();
+ int maxIterations =
+ static_cast<int>(m_dblManager->value(m_properties["MaxIterations"]));
+
+ QString pyInput = "from IndirectDataAnalysis import confitSeq\n"
+ "input = '" +
+ m_cfInputWSName + "'\n"
+ "func = r'" +
+ QString::fromStdString(function) + "'\n"
+ "startx = " +
+ stX + "\n"
+ "endx = " +
+ enX + "\n"
+ "plot = '" +
+ m_uiForm.cbPlotType->currentText() + "'\n"
+ "ties = " +
+ ties + "\n"
+ "specMin = " +
+ specMin + "\n"
+ "specMax = " +
+ specMax + "\n"
+ "max_iterations = " +
+ QString::number(maxIterations) + "\n"
+ "minimizer = '" +
+ minimizerString("$outputname_$wsindex") + "'\n"
+ "save = " +
+ (m_uiForm.ckSave->isChecked() ? "True\n" : "False\n");
+
+ if (m_blnManager->value(m_properties["Convolve"]))
+ pyInput += "convolve = True\n";
+ else
+ pyInput += "convolve = False\n";
+
+ QString temperature = m_uiForm.leTempCorrection->text();
+ bool useTempCorrection =
+ (!temperature.isEmpty() && m_uiForm.ckTempCorrection->isChecked());
+ if (useTempCorrection) {
+ pyInput += "temp=" + temperature + "\n";
+ } else {
+ pyInput += "temp=None\n";
+ }
- // Set the result workspace for Python script export
- m_pythonExportWsName = pyOutput.toStdString();
+ pyInput += "bg = '" + bgType + "'\n"
+ "ftype = '" +
+ fitType +
+ "'\n"
+ "rws = confitSeq(input, func, startx, endx, ftype, bg, temp, "
+ "specMin, specMax, convolve, max_iterations=max_iterations, "
+ "minimizer=minimizer, Plot=plot, Save=save)\n"
+ "AddSampleLog(Workspace=rws, LogName='res_workspace', LogText='" +
+ m_uiForm.dsResInput->getCurrentDataName() + "')\n"
+ "print rws\n";
- updatePlot();
- }
+ QString pyOutput = runPythonCode(pyInput);
+ // Set the result workspace for Python script export
+ m_pythonExportWsName = pyOutput.toStdString();
- /**
- * Validates the user's inputs in the ConvFit tab.
- */
- bool ConvFit::validate()
- {
- UserInputValidator uiv;
+ updatePlot();
+}
- uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSampleInput);
- uiv.checkDataSelectorIsValid("Resolution", m_uiForm.dsResInput);
+/**
+ * Validates the user's inputs in the ConvFit tab.
+ * @return If the validation was successful
+ */
+bool ConvFit::validate() {
+ UserInputValidator uiv;
- auto range = std::make_pair(m_dblManager->value(m_properties["StartX"]), m_dblManager->value(m_properties["EndX"]));
- uiv.checkValidRange("Fitting Range", range);
+ uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSampleInput);
+ uiv.checkDataSelectorIsValid("Resolution", m_uiForm.dsResInput);
- // Enforce the rule that at least one fit is needed; either a delta function, one or two lorentzian functions,
- // or both. (The resolution function must be convolved with a model.)
- if ( m_uiForm.cbFitType->currentIndex() == 0 && ! m_blnManager->value(m_properties["UseDeltaFunc"]) )
- uiv.addErrorMessage("No fit function has been selected.");
+ auto range = std::make_pair(m_dblManager->value(m_properties["StartX"]),
+ m_dblManager->value(m_properties["EndX"]));
+ uiv.checkValidRange("Fitting Range", range);
- QString error = uiv.generateErrorMessage();
- showMessageBox(error);
+ // Enforce the rule that at least one fit is needed; either a delta function,
+ // one or two lorentzian functions,
+ // or both. (The resolution function must be convolved with a model.)
+ if (m_uiForm.cbFitType->currentIndex() == 0 &&
+ !m_blnManager->value(m_properties["UseDeltaFunc"]))
+ uiv.addErrorMessage("No fit function has been selected.");
- return error.isEmpty();
- }
+ QString error = uiv.generateErrorMessage();
+ showMessageBox(error);
- void ConvFit::loadSettings(const QSettings & settings)
- {
- m_uiForm.dsSampleInput->readSettings(settings.group());
- m_uiForm.dsResInput->readSettings(settings.group());
- }
+ return error.isEmpty();
+}
- /**
- * 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 ConvFit::newDataLoaded(const QString wsName)
- {
- m_cfInputWSName = wsName;
- m_cfInputWS = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(m_cfInputWSName.toStdString());
+/**
+ * Reads in settings files
+ * @param settings The name of the QSettings object to retrieve data from
+ */
+void ConvFit::loadSettings(const QSettings &settings) {
+ m_uiForm.dsSampleInput->readSettings(settings.group());
+ m_uiForm.dsResInput->readSettings(settings.group());
+}
- int maxSpecIndex = static_cast<int>(m_cfInputWS->getNumberHistograms()) - 1;
+/**
+ * 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 ConvFit::newDataLoaded(const QString wsName) {
+ m_cfInputWSName = wsName;
+ m_cfInputWS = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(
+ m_cfInputWSName.toStdString());
- m_uiForm.spPlotSpectrum->setMaximum(maxSpecIndex);
- m_uiForm.spPlotSpectrum->setMinimum(0);
- m_uiForm.spPlotSpectrum->setValue(0);
+ int maxSpecIndex = static_cast<int>(m_cfInputWS->getNumberHistograms()) - 1;
- m_uiForm.spSpectraMin->setMaximum(maxSpecIndex);
- m_uiForm.spSpectraMin->setMinimum(0);
+ m_uiForm.spPlotSpectrum->setMaximum(maxSpecIndex);
+ m_uiForm.spPlotSpectrum->setMinimum(0);
+ m_uiForm.spPlotSpectrum->setValue(0);
- m_uiForm.spSpectraMax->setMaximum(maxSpecIndex);
- m_uiForm.spSpectraMax->setMinimum(0);
- m_uiForm.spSpectraMax->setValue(maxSpecIndex);
+ m_uiForm.spSpectraMin->setMaximum(maxSpecIndex);
+ m_uiForm.spSpectraMin->setMinimum(0);
- updatePlot();
- }
+ m_uiForm.spSpectraMax->setMaximum(maxSpecIndex);
+ m_uiForm.spSpectraMax->setMinimum(0);
+ m_uiForm.spSpectraMax->setValue(maxSpecIndex);
+ updatePlot();
+}
- /**
- * Create a resolution workspace with the same number of histograms as in the sample.
- *
- * Needed to allow DiffSphere and DiffRotDiscreteCircle fit functions to work as they need
- * to have the WorkspaceIndex attribute set.
- */
- void ConvFit::extendResolutionWorkspace()
- {
- if(m_cfInputWS && m_uiForm.dsResInput->isValid())
- {
- const QString resWsName = m_uiForm.dsResInput->getCurrentDataName();
-
- API::BatchAlgorithmRunner::AlgorithmRuntimeProps appendProps;
- appendProps["InputWorkspace1"] = "__ConvFit_Resolution";
-
- size_t numHist = m_cfInputWS->getNumberHistograms();
- for(size_t i = 0; i < numHist; i++)
- {
- IAlgorithm_sptr appendAlg = AlgorithmManager::Instance().create("AppendSpectra");
- appendAlg->initialize();
- appendAlg->setProperty("InputWorkspace2", resWsName.toStdString());
- appendAlg->setProperty("OutputWorkspace", "__ConvFit_Resolution");
-
- if(i == 0)
- {
- appendAlg->setProperty("InputWorkspace1", resWsName.toStdString());
- m_batchAlgoRunner->addAlgorithm(appendAlg);
- }
- else
- {
- m_batchAlgoRunner->addAlgorithm(appendAlg, appendProps);
- }
+/**
+ * Create a resolution workspace with the same number of histograms as in the
+ * sample.
+ *
+ * Needed to allow DiffSphere and DiffRotDiscreteCircle fit functions to work as
+ * they need
+ * to have the WorkspaceIndex attribute set.
+ */
+void ConvFit::extendResolutionWorkspace() {
+ if (m_cfInputWS && m_uiForm.dsResInput->isValid()) {
+ const QString resWsName = m_uiForm.dsResInput->getCurrentDataName();
+
+ API::BatchAlgorithmRunner::AlgorithmRuntimeProps appendProps;
+ appendProps["InputWorkspace1"] = "__ConvFit_Resolution";
+
+ size_t numHist = m_cfInputWS->getNumberHistograms();
+ for (size_t i = 0; i < numHist; i++) {
+ IAlgorithm_sptr appendAlg =
+ AlgorithmManager::Instance().create("AppendSpectra");
+ appendAlg->initialize();
+ appendAlg->setProperty("InputWorkspace2", resWsName.toStdString());
+ appendAlg->setProperty("OutputWorkspace", "__ConvFit_Resolution");
+
+ if (i == 0) {
+ appendAlg->setProperty("InputWorkspace1", resWsName.toStdString());
+ m_batchAlgoRunner->addAlgorithm(appendAlg);
+ } else {
+ m_batchAlgoRunner->addAlgorithm(appendAlg, appendProps);
}
-
- m_batchAlgoRunner->executeBatchAsync();
}
- }
+ m_batchAlgoRunner->executeBatchAsync();
+ }
+}
- namespace
- {
- ////////////////////////////
- // Anon Helper functions. //
- ////////////////////////////
-
- /**
- * Takes an index and a name, and constructs a single level parameter name
- * for use with function ties, etc.
- *
- * @param index :: the index of the function in the first level.
- * @param name :: the name of the parameter inside the function.
- *
- * @returns the constructed function parameter name.
- */
- std::string createParName(size_t index, const std::string & name = "")
- {
- std::stringstream prefix;
- prefix << "f" << index << "." << name;
- return prefix.str();
- }
+namespace {
+////////////////////////////
+// Anon Helper functions. //
+////////////////////////////
+
+/**
+ * Takes an index and a name, and constructs a single level parameter name
+ * for use with function ties, etc.
+ *
+ * @param index :: the index of the function in the first level.
+ * @param name :: the name of the parameter inside the function.
+ *
+ * @returns the constructed function parameter name.
+ */
+std::string createParName(size_t index, const std::string &name = "") {
+ std::stringstream prefix;
+ prefix << "f" << index << "." << name;
+ return prefix.str();
+}
+/**
+ * Takes an index, a sub index and a name, and constructs a double level
+ * (nested) parameter name for use with function ties, etc.
+ *
+ * @param index :: the index of the function in the first level.
+ * @param subIndex :: the index of the function in the second level.
+ * @param name :: the name of the parameter inside the function.
+ *
+ * @returns the constructed function parameter name.
+ */
+std::string createParName(size_t index, size_t subIndex,
+ const std::string &name = "") {
+ std::stringstream prefix;
+ prefix << "f" << index << ".f" << subIndex << "." << name;
+ return prefix.str();
+}
+}
- /**
- * Takes an index, a sub index and a name, and constructs a double level
- * (nested) parameter name for use with function ties, etc.
- *
- * @param index :: the index of the function in the first level.
- * @param subIndex :: the index of the function in the second level.
- * @param name :: the name of the parameter inside the function.
- *
- * @returns the constructed function parameter name.
- */
- std::string createParName(size_t index, size_t subIndex, const std::string & name = "")
- {
- std::stringstream prefix;
- prefix << "f" << index << ".f" << subIndex << "." << name;
- return prefix.str();
- }
+/**
+ * Creates a function to carry out the fitting in the "ConvFit" tab. The
+ * function consists of various sub functions, with the following structure:
+ *
+ * Composite
+ * |
+ * +- LinearBackground
+ * +- Convolution
+ * |
+ * +- Resolution
+ * +- Model (AT LEAST one delta function or one/two lorentzians.)
+ * |
+ * +- DeltaFunction(yes/no)
+ * +- ProductFunction
+ * |
+ * +- Lorentzian 1(yes/no)
+ * +- Temperature Correction(yes/no)
+ * +- ProductFunction
+ * |
+ * +- Lorentzian 2(yes/no)
+ * +- Temperature Correction(yes/no)
+ * +- ProductFunction
+ * |
+ * +- InelasticDiffSphere(yes/no)
+ * +- Temperature Correction(yes/no)
+ * +- ProductFunction
+ * |
+ * +- InelasticDiffRotDiscreteCircle(yes/no)
+ * +- Temperature Correction(yes/no)
+ *
+ * @param tieCentres :: whether to tie centres of the two lorentzians.
+ *
+ * @returns the composite fitting function.
+ */
+CompositeFunction_sptr ConvFit::createFunction(bool tieCentres) {
+ auto conv = boost::dynamic_pointer_cast<CompositeFunction>(
+ FunctionFactory::Instance().createFunction("Convolution"));
+ CompositeFunction_sptr comp(new CompositeFunction);
+
+ IFunction_sptr func;
+ size_t index = 0;
+
+ // -------------------------------------
+ // --- Composite / Linear Background ---
+ // -------------------------------------
+ func = FunctionFactory::Instance().createFunction("LinearBackground");
+ comp->addFunction(func);
+
+ // 0 = Fixed Flat, 1 = Fit Flat, 2 = Fit all
+ const int bgType = m_uiForm.cbBackground->currentIndex();
+
+ if (bgType == 0 || !m_properties["BGA0"]->subProperties().isEmpty()) {
+ comp->tie("f0.A0", m_properties["BGA0"]->valueText().toStdString());
+ } else {
+ func->setParameter("A0", m_properties["BGA0"]->valueText().toDouble());
}
-
- /**
- * Creates a function to carry out the fitting in the "ConvFit" tab. The function consists
- * of various sub functions, with the following structure:
- *
- * Composite
- * |
- * +-- LinearBackground
- * +-- Convolution
- * |
- * +-- Resolution
- * +-- Model (AT LEAST one delta function or one/two lorentzians.)
- * |
- * +-- DeltaFunction (yes/no)
- * +-- ProductFunction
- * |
- * +-- Lorentzian 1 (yes/no)
- * +-- Temperature Correction (yes/no)
- * +-- ProductFunction
- * |
- * +-- Lorentzian 2 (yes/no)
- * +-- Temperature Correction (yes/no)
- * +-- ProductFunction
- * |
- * +-- InelasticDiffSphere (yes/no)
- * +-- Temperature Correction (yes/no)
- * +-- ProductFunction
- * |
- * +-- InelasticDiffRotDiscreteCircle (yes/no)
- * +-- Temperature Correction (yes/no)
- *
- * @param tieCentres :: whether to tie centres of the two lorentzians.
- *
- * @returns the composite fitting function.
- */
- CompositeFunction_sptr ConvFit::createFunction(bool tieCentres)
- {
- auto conv = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("Convolution"));
- CompositeFunction_sptr comp( new CompositeFunction );
-
- IFunction_sptr func;
- size_t index = 0;
-
- // -------------------------------------
- // --- Composite / Linear Background ---
- // -------------------------------------
- func = FunctionFactory::Instance().createFunction("LinearBackground");
- comp->addFunction(func);
-
- const int bgType = m_uiForm.cbBackground->currentIndex(); // 0 = Fixed Flat, 1 = Fit Flat, 2 = Fit all
-
- if ( bgType == 0 || ! m_properties["BGA0"]->subProperties().isEmpty() )
- {
- comp->tie("f0.A0", m_properties["BGA0"]->valueText().toStdString() );
- }
- else
- {
- func->setParameter("A0", m_properties["BGA0"]->valueText().toDouble());
- }
-
- if ( bgType != 2 )
- {
- comp->tie("f0.A1", "0.0");
- }
- else
- {
- if ( ! m_properties["BGA1"]->subProperties().isEmpty() )
- {
- comp->tie("f0.A1", m_properties["BGA1"]->valueText().toStdString() );
- }
- else { func->setParameter("A1", m_properties["BGA1"]->valueText().toDouble()); }
+ if (bgType != 2) {
+ comp->tie("f0.A1", "0.0");
+ } else {
+ if (!m_properties["BGA1"]->subProperties().isEmpty()) {
+ comp->tie("f0.A1", m_properties["BGA1"]->valueText().toStdString());
+ } else {
+ func->setParameter("A1", m_properties["BGA1"]->valueText().toDouble());
}
+ }
- // --------------------------------------------
- // --- Composite / Convolution / Resolution ---
- // --------------------------------------------
- func = FunctionFactory::Instance().createFunction("Resolution");
- conv->addFunction(func);
+ // --------------------------------------------
+ // --- Composite / Convolution / Resolution ---
+ // --------------------------------------------
+ func = FunctionFactory::Instance().createFunction("Resolution");
+ conv->addFunction(func);
+
+ // add resolution file
+ IFunction::Attribute attr("__ConvFit_Resolution");
+ func->setAttribute("Workspace", attr);
+
+ // --------------------------------------------------------
+ // --- Composite / Convolution / Model / Delta Function ---
+ // --------------------------------------------------------
+ CompositeFunction_sptr model(new CompositeFunction);
+
+ bool useDeltaFunc = m_blnManager->value(m_properties["UseDeltaFunc"]);
+
+ if (useDeltaFunc) {
+ func = FunctionFactory::Instance().createFunction("DeltaFunction");
+ index = model->addFunction(func);
+ std::string parName = createParName(index);
+ populateFunction(func, model, m_properties["DeltaFunction"], parName,
+ false);
+ }
- //add resolution file
- IFunction::Attribute attr("__ConvFit_Resolution");
- func->setAttribute("Workspace", attr);
+ // ------------------------------------------------------------
+ // --- Composite / Convolution / Model / Temperature Factor ---
+ // ------------------------------------------------------------
- // --------------------------------------------------------
- // --- Composite / Convolution / Model / Delta Function ---
- // --------------------------------------------------------
- CompositeFunction_sptr model( new CompositeFunction );
+ // create temperature correction function to multiply with the lorentzians
+ IFunction_sptr tempFunc;
+ QString temperature = m_uiForm.leTempCorrection->text();
+ bool useTempCorrection =
+ (!temperature.isEmpty() && m_uiForm.ckTempCorrection->isChecked());
- bool useDeltaFunc = m_blnManager->value(m_properties["UseDeltaFunc"]);
+ // -----------------------------------------------------
+ // --- Composite / Convolution / Model / Lorentzians ---
+ // -----------------------------------------------------
+ std::string prefix1;
+ std::string prefix2;
+ int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
+ if (fitTypeIndex > 0) {
size_t subIndex = 0;
+ auto product = boost::dynamic_pointer_cast<CompositeFunction>(
+ FunctionFactory::Instance().createFunction("ProductFunction"));
- if ( useDeltaFunc )
- {
- func = FunctionFactory::Instance().createFunction("DeltaFunction");
- index = model->addFunction(func);
- std::string parName = createParName(index);
- populateFunction(func, model, m_properties["DeltaFunction"], parName, false);
+ if (useTempCorrection) {
+ createTemperatureCorrection(product);
}
- // ------------------------------------------------------------
- // --- Composite / Convolution / Model / Temperature Factor ---
- // ------------------------------------------------------------
-
- //create temperature correction function to multiply with the lorentzians
- IFunction_sptr tempFunc;
- QString temperature = m_uiForm.leTempCorrection->text();
- bool useTempCorrection = (!temperature.isEmpty() && m_uiForm.ckTempCorrection->isChecked());
-
- // -----------------------------------------------------
- // --- Composite / Convolution / Model / Lorentzians ---
- // -----------------------------------------------------
- std::string prefix1;
- std::string prefix2;
-
- int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
-
// Add 1st Lorentzian
- if(fitTypeIndex == 1 || fitTypeIndex == 2)
- {
- //if temperature not included then product is lorentzian * 1
- //create product function for temp * lorentzian
- auto product = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("ProductFunction"));
-
- if(useTempCorrection)
- {
- createTemperatureCorrection(product);
- }
- func = FunctionFactory::Instance().createFunction("Lorentzian");
- subIndex = product->addFunction(func);
- index = model->addFunction(product);
- prefix1 = createParName(index, subIndex);
-
- populateFunction(func, model, m_properties["Lorentzian1"], prefix1, false);
- }
+ // if temperature not included then product is lorentzian * 1
+ // create product function for temp * lorentzian
- // Add 2nd Lorentzian
- if(fitTypeIndex == 2)
- {
- //if temperature not included then product is lorentzian * 1
- //create product function for temp * lorentzian
- auto product = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("ProductFunction"));
-
- if(useTempCorrection)
- {
- createTemperatureCorrection(product);
- }
+ std::string functionName = m_uiForm.cbFitType->currentText().toStdString();
- func = FunctionFactory::Instance().createFunction("Lorentzian");
- subIndex = product->addFunction(func);
- index = model->addFunction(product);
- prefix2 = createParName(index, subIndex);
-
- populateFunction(func, model, m_properties["Lorentzian2"], prefix2, false);
+ if (fitTypeIndex == 1 || fitTypeIndex == 2) {
+ functionName = "Lorentzian";
}
+ func = FunctionFactory::Instance().createFunction(functionName);
+ subIndex = product->addFunction(func);
+ index = model->addFunction(product);
+ prefix1 = createParName(index, subIndex);
- // -------------------------------------------------------------
- // --- Composite / Convolution / Model / InelasticDiffSphere ---
- // -------------------------------------------------------------
- if(fitTypeIndex == 3)
- {
- auto product = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("ProductFunction"));
-
- if(useTempCorrection)
- {
- createTemperatureCorrection(product);
- }
-
- func = FunctionFactory::Instance().createFunction("InelasticDiffSphere");
- subIndex = product->addFunction(func);
- index = model->addFunction(product);
- prefix2 = createParName(index, subIndex);
-
- populateFunction(func, model, m_properties["DiffSphere"], prefix2, false);
- }
+ populateFunction(func, model, m_properties["FitFunction1"], prefix1, false);
- // ------------------------------------------------------------------------
- // --- Composite / Convolution / Model / InelasticDiffRotDiscreteCircle ---
- // ------------------------------------------------------------------------
- if(fitTypeIndex == 4)
- {
- auto product = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("ProductFunction"));
+ // Add 2nd Lorentzian
+ if (fitTypeIndex == 2) {
+ // if temperature not included then product is lorentzian * 1
+ // create product function for temp * lorentzian
+ auto product = boost::dynamic_pointer_cast<CompositeFunction>(
+ FunctionFactory::Instance().createFunction("ProductFunction"));
- if(useTempCorrection)
- {
+ if (useTempCorrection) {
createTemperatureCorrection(product);
}
- func = FunctionFactory::Instance().createFunction("InelasticDiffRotDiscreteCircle");
+ func = FunctionFactory::Instance().createFunction(functionName);
subIndex = product->addFunction(func);
index = model->addFunction(product);
prefix2 = createParName(index, subIndex);
- populateFunction(func, model, m_properties["DiffRotDiscreteCircle"], prefix2, false);
- }
-
- conv->addFunction(model);
- comp->addFunction(conv);
-
- // Tie PeakCentres together
- if ( tieCentres )
- {
- std::string tieL = prefix1 + "PeakCentre";
- std::string tieR = prefix2 + "PeakCentre";
- model->tie(tieL, tieR);
+ populateFunction(func, model, m_properties["FitFunction2"], prefix2,
+ false);
}
-
- comp->applyTies();
- return comp;
}
+ conv->addFunction(model);
+ comp->addFunction(conv);
- void ConvFit::createTemperatureCorrection(CompositeFunction_sptr product)
- {
- //create temperature correction function to multiply with the lorentzians
- IFunction_sptr tempFunc;
- QString temperature = m_uiForm.leTempCorrection->text();
-
- //create user function for the exponential correction
- // (x*temp) / 1-exp(-(x*temp))
- tempFunc = FunctionFactory::Instance().createFunction("UserFunction");
- //11.606 is the conversion factor from meV to K
- std::string formula = "((x*11.606)/Temp) / (1 - exp(-((x*11.606)/Temp)))";
- IFunction::Attribute att(formula);
- tempFunc->setAttribute("Formula", att);
- tempFunc->setParameter("Temp", temperature.toDouble());
-
- product->addFunction(tempFunc);
- product->tie("f0.Temp", temperature.toStdString());
- product->applyTies();
+ // Tie PeakCentres together
+ if (tieCentres) {
+ std::string tieL = prefix1 + "PeakCentre";
+ std::string tieR = prefix2 + "PeakCentre";
+ model->tie(tieL, tieR);
}
+ comp->applyTies();
+ return comp;
+}
+
+/**
+ * Creates the correction for the temperature
+ */
+void ConvFit::createTemperatureCorrection(CompositeFunction_sptr product) {
+ // create temperature correction function to multiply with the lorentzians
+ IFunction_sptr tempFunc;
+ QString temperature = m_uiForm.leTempCorrection->text();
+
+ // create user function for the exponential correction
+ // (x*temp) / 1-exp(-(x*temp))
+ tempFunc = FunctionFactory::Instance().createFunction("UserFunction");
+ // 11.606 is the conversion factor from meV to K
+ std::string formula = "((x*11.606)/Temp) / (1 - exp(-((x*11.606)/Temp)))";
+ IFunction::Attribute att(formula);
+ tempFunc->setAttribute("Formula", att);
+ tempFunc->setParameter("Temp", temperature.toDouble());
+
+ product->addFunction(tempFunc);
+ product->tie("f0.Temp", temperature.toStdString());
+ product->applyTies();
+}
- double ConvFit::getInstrumentResolution(std::string workspaceName)
- {
- using namespace Mantid::API;
+/**
+ * Obtains the instrument resolution from the provided workspace
+ * @param workspaceName The name of the workspaces which holds the instrument
+ * resolution
+ * @return The resolution of the instrument. returns 0 if no resolution data
+ * could be found
+ */
+double ConvFit::getInstrumentResolution(std::string workspaceName) {
+ using namespace Mantid::API;
+
+ double resolution = 0.0;
+ try {
+ Mantid::Geometry::Instrument_const_sptr inst =
+ AnalysisDataService::Instance()
+ .retrieveWS<MatrixWorkspace>(workspaceName)
+ ->getInstrument();
+ std::vector<std::string> analysers = inst->getStringParameter("analyser");
+ if (analysers.empty()) {
+ g_log.warning("Could not load instrument resolution from parameter file");
+ return 0.0;
+ }
- double resolution = 0.0;
- try
- {
- Mantid::Geometry::Instrument_const_sptr inst =
- AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(workspaceName)->getInstrument();
- std::vector<std::string> analysers = inst->getStringParameter("analyser");
- if(analysers.empty())
- {
- g_log.warning("Could not load instrument resolution from parameter file");
+ std::string analyser = analysers[0];
+ std::string idfDirectory =
+ Mantid::Kernel::ConfigService::Instance().getString(
+ "instrumentDefinition.directory");
+
+ // If the analyser component is not already in the data file then load it
+ // from the parameter file
+ if (inst->getComponentByName(analyser)
+ ->getNumberParameter("resolution")
+ .size() == 0) {
+ std::string reflection = inst->getStringParameter("reflection")[0];
+
+ IAlgorithm_sptr loadParamFile =
+ AlgorithmManager::Instance().create("LoadParameterFile");
+ loadParamFile->initialize();
+ loadParamFile->setProperty("Workspace", workspaceName);
+ loadParamFile->setProperty(
+ "Filename", idfDirectory + inst->getName() + "_" + analyser + "_" +
+ reflection + "_Parameters.xml");
+ loadParamFile->execute();
+
+ if (!loadParamFile->isExecuted()) {
+ g_log.warning("Could not load parameter file, ensure instrument "
+ "directory is in data search paths.");
return 0.0;
}
- std::string analyser = analysers[0];
- std::string idfDirectory = Mantid::Kernel::ConfigService::Instance().getString("instrumentDefinition.directory");
-
- // If the analyser component is not already in the data file the laod it from the parameter file
- if(inst->getComponentByName(analyser)->getNumberParameter("resolution").size() == 0)
- {
- std::string reflection = inst->getStringParameter("reflection")[0];
+ inst = AnalysisDataService::Instance()
+ .retrieveWS<MatrixWorkspace>(workspaceName)
+ ->getInstrument();
+ }
- IAlgorithm_sptr loadParamFile = AlgorithmManager::Instance().create("LoadParameterFile");
- loadParamFile->initialize();
- loadParamFile->setProperty("Workspace", workspaceName);
- loadParamFile->setProperty("Filename", idfDirectory + inst->getName() + "_"+analyser + "_" + reflection + "_Parameters.xml");
- loadParamFile->execute();
+ resolution =
+ inst->getComponentByName(analyser)->getNumberParameter("resolution")[0];
+ } catch (Mantid::Kernel::Exception::NotFoundError &e) {
+ UNUSED_ARG(e);
- if(!loadParamFile->isExecuted())
- {
- g_log.warning("Could not load parameter file, ensure instrument directory is in data search paths.");
- return 0.0;
- }
+ g_log.warning("Could not load instrument resolution from parameter file");
+ resolution = 0.0;
+ }
- inst = AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(workspaceName)->getInstrument();
- }
+ return resolution;
+}
- resolution = inst->getComponentByName(analyser)->getNumberParameter("resolution")[0];
+/**
+ * Intialises the property values for any of the fit type
+ * @param propName The name of the property group
+ * @return The popuated property group representing a fit type
+ */
+QtProperty *ConvFit::createFitType(const QString &propName) {
+ QtProperty *fitTypeGroup = m_grpManager->addProperty(propName);
+ QString cbName = propName;
+ if (propName.compare("Lorentzian 1") == 0) {
+ cbName = "One Lorentzian";
+ }
+ if (propName.compare("Lorentzian 2") == 0) {
+ cbName = "Two Lorentzians";
+ }
+ auto params = getFunctionParameters(cbName);
+
+ for (auto it = params.begin(); it != params.end(); ++it) {
+ QString paramName = propName + "." + *it;
+ m_properties[paramName] = m_dblManager->addProperty(*it);
+ m_dblManager->setDecimals(m_properties[paramName], NUM_DECIMALS);
+ if (QString(*it).compare("FWHM") == 0) {
+ m_dblManager->setValue(m_properties[paramName], 0.02);
}
- catch(Mantid::Kernel::Exception::NotFoundError &e)
- {
- UNUSED_ARG(e);
+ fitTypeGroup->addSubProperty(m_properties[paramName]);
+ }
+ return fitTypeGroup;
+}
- g_log.warning("Could not load instrument resolution from parameter file");
- resolution = 0.0;
+/**
+ * Populates the properties of a function with given values
+ * @param func The function currently being added to the composite
+ * @param comp A composite function of the previously called functions
+ * @param group The QtProperty representing the fit type
+ * @param pref The index of the functions eg. (f0.f1)
+ * @param tie Bool to state if parameters are to be tied together
+ */
+void ConvFit::populateFunction(IFunction_sptr func, IFunction_sptr comp,
+ QtProperty *group, const std::string &pref,
+ bool tie) {
+ // Get subproperties of group and apply them as parameters on the function
+ // object
+ QList<QtProperty *> props = group->subProperties();
+
+ for (int i = 0; i < props.size(); i++) {
+ if (tie || !props[i]->subProperties().isEmpty()) {
+ std::string name = pref + props[i]->propertyName().toStdString();
+ std::string value = props[i]->valueText().toStdString();
+ comp->tie(name, value);
+ } else {
+ std::string propName = props[i]->propertyName().toStdString();
+ double propValue = props[i]->valueText().toDouble();
+ if (propValue) {
+ if (func->hasAttribute(propName))
+ func->setAttributeValue(propName, propValue);
+ else
+ func->setParameter(propName, propValue);
+ }
}
-
- return resolution;
}
+}
+/**
+ * Generate a string to describe the fit type selected by the user.
+ * Used when naming the resultant workspaces.
+ *
+ * Assertions used to guard against any future changes that dont take
+ * workspace naming into account.
+ *
+ * @returns the generated QString.
+ */
+QString ConvFit::fitTypeString() const {
+ QString fitType("");
- QtProperty* ConvFit::createLorentzian(const QString & name)
- {
- QtProperty* lorentzGroup = m_grpManager->addProperty(name);
-
- m_properties[name+".Amplitude"] = m_dblManager->addProperty("Amplitude");
- // m_dblManager->setRange(m_properties[name+".Amplitude"], 0.0, 1.0); // 0 < Amplitude < 1
- m_properties[name+".PeakCentre"] = m_dblManager->addProperty("PeakCentre");
- m_properties[name+".FWHM"] = m_dblManager->addProperty("FWHM");
+ if (m_blnManager->value(m_properties["UseDeltaFunc"]))
+ fitType += "Delta";
- m_dblManager->setDecimals(m_properties[name+".Amplitude"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".PeakCentre"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".FWHM"], NUM_DECIMALS);
- m_dblManager->setValue(m_properties[name+".FWHM"], 0.02);
+ fitType += m_fitStrings.at(m_uiForm.cbFitType->currentIndex());
- lorentzGroup->addSubProperty(m_properties[name+".Amplitude"]);
- lorentzGroup->addSubProperty(m_properties[name+".PeakCentre"]);
- lorentzGroup->addSubProperty(m_properties[name+".FWHM"]);
+ return fitType;
+}
- return lorentzGroup;
+/**
+ * Generate a string to describe the background selected by the user.
+ * Used when naming the resultant workspaces.
+ *
+ * Assertions used to guard against any future changes that dont take
+ * workspace naming into account.
+ *
+ * @returns the generated QString.
+ */
+QString ConvFit::backgroundString() const {
+ switch (m_uiForm.cbBackground->currentIndex()) {
+ case 0:
+ return "FixF_s";
+ case 1:
+ return "FitF_s";
+ case 2:
+ return "FitL_s";
+ default:
+ return "";
}
+}
+/**
+ * Generates a string that defines the fitting minimizer based on the user
+ * options.
+ *
+ * @return Minimizer as a string
+ */
+QString ConvFit::minimizerString(QString outputName) const {
+ QString minimizer = "Levenberg-Marquardt";
- QtProperty* ConvFit::createDiffSphere(const QString & name)
- {
- QtProperty* diffSphereGroup = m_grpManager->addProperty(name);
-
- m_properties[name+".Intensity"] = m_dblManager->addProperty("Intensity");
- m_properties[name+".Radius"] = m_dblManager->addProperty("Radius");
- m_properties[name+".Diffusion"] = m_dblManager->addProperty("Diffusion");
- m_properties[name+".Shift"] = m_dblManager->addProperty("Shift");
-
- m_dblManager->setDecimals(m_properties[name+".Intensity"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Radius"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Diffusion"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Shift"], NUM_DECIMALS);
+ if (m_blnManager->value(m_properties["UseFABADA"])) {
+ minimizer = "FABADA";
- diffSphereGroup->addSubProperty(m_properties[name+".Intensity"]);
- diffSphereGroup->addSubProperty(m_properties[name+".Radius"]);
- diffSphereGroup->addSubProperty(m_properties[name+".Diffusion"]);
- diffSphereGroup->addSubProperty(m_properties[name+".Shift"]);
+ int chainLength = static_cast<int>(
+ m_dblManager->value(m_properties["FABADAChainLength"]));
+ minimizer += ",ChainLength=" + QString::number(chainLength);
- return diffSphereGroup;
- }
+ 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);
- QtProperty* ConvFit::createDiffRotDiscreteCircle(const QString & name)
- {
- QtProperty* diffRotDiscreteCircleGroup = m_grpManager->addProperty(name);
+ minimizer += ",PDF=" + outputName + "_PDF";
- m_properties[name+".N"] = m_dblManager->addProperty("N");
- m_dblManager->setValue(m_properties[name+".N"], 3.0);
+ if (m_blnManager->value(m_properties["OutputFABADAChain"]))
+ minimizer += ",Chains=" + outputName + "_Chain";
+ }
- m_properties[name+".Intensity"] = m_dblManager->addProperty("Intensity");
- m_properties[name+".Radius"] = m_dblManager->addProperty("Radius");
- m_properties[name+".Decay"] = m_dblManager->addProperty("Decay");
- m_properties[name+".Shift"] = m_dblManager->addProperty("Shift");
+ return minimizer;
+}
- m_dblManager->setDecimals(m_properties[name+".N"], 0);
- m_dblManager->setDecimals(m_properties[name+".Intensity"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Radius"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Decay"], NUM_DECIMALS);
- m_dblManager->setDecimals(m_properties[name+".Shift"], NUM_DECIMALS);
+/**
+ * Changes property tree and plot appearance based on Fit Type
+ * @param index A reference to the Fit Type (0-9)
+ */
+void ConvFit::typeSelection(int index) {
- diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".N"]);
- diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Intensity"]);
- diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Radius"]);
- diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Decay"]);
- diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Shift"]);
+ auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
- return diffRotDiscreteCircleGroup;
+ if (index == 0) {
+ hwhmRangeSelector->setVisible(false);
+ } else if (index < 3) {
+ hwhmRangeSelector->setVisible(true);
+ } else {
+ hwhmRangeSelector->setVisible(false);
+ m_uiForm.ckPlotGuess->setChecked(false);
+ m_blnManager->setValue(m_properties["UseDeltaFunc"], false);
}
+ // Disable Plot Guess and Use Delta Function for DiffSphere and
+ // DiffRotDiscreteCircle
+ m_uiForm.ckPlotGuess->setEnabled(index < 3);
+ m_properties["UseDeltaFunc"]->setEnabled(index < 3);
- void ConvFit::populateFunction(IFunction_sptr func, IFunction_sptr comp, QtProperty* group, const std::string & pref, bool tie)
- {
- // Get subproperties of group and apply them as parameters on the function object
- QList<QtProperty*> props = group->subProperties();
+ updatePlotOptions();
+}
- for ( int i = 0; i < props.size(); i++ )
- {
- if ( tie || ! props[i]->subProperties().isEmpty() )
- {
- std::string name = pref + props[i]->propertyName().toStdString();
- std::string value = props[i]->valueText().toStdString();
- comp->tie(name, value);
- }
- else
- {
- std::string propName = props[i]->propertyName().toStdString();
- double propValue = props[i]->valueText().toDouble();
- if(propValue)
- {
- if(func->hasAttribute(propName))
- func->setAttributeValue(propName, propValue);
- else
- func->setParameter(propName, propValue);
- }
- }
- }
+/**
+ * Add/Remove sub property 'BGA1' from background based on Background type
+ * @param index A reference to the Background type
+ */
+void ConvFit::bgTypeSelection(int index) {
+ if (index == 2) {
+ m_properties["LinearBackground"]->addSubProperty(m_properties["BGA1"]);
+ } else {
+ m_properties["LinearBackground"]->removeSubProperty(m_properties["BGA1"]);
}
+}
+/**
+ * Updates the plot in the gui window
+ */
+void ConvFit::updatePlot() {
+ using Mantid::Kernel::Exception::NotFoundError;
- /**
- * Generate a string to describe the fit type selected by the user.
- * Used when naming the resultant workspaces.
- *
- * Assertions used to guard against any future changes that dont take
- * workspace naming into account.
- *
- * @returns the generated QString.
- */
- QString ConvFit::fitTypeString() const
- {
- QString fitType("");
-
- if( m_blnManager->value(m_properties["UseDeltaFunc"]) )
- fitType += "Delta";
-
- switch ( m_uiForm.cbFitType->currentIndex() )
- {
- case 0:
- break;
- case 1:
- fitType += "1L"; break;
- case 2:
- fitType += "2L"; break;
- case 3:
- fitType += "DS"; break;
- case 4:
- fitType += "DC"; break;
- }
-
- return fitType;
+ if (!m_cfInputWS) {
+ g_log.error("No workspace loaded, cannot create preview plot.");
+ return;
}
+ bool plotGuess = m_uiForm.ckPlotGuess->isChecked();
+ m_uiForm.ckPlotGuess->setChecked(false);
- /**
- * Generate a string to describe the background selected by the user.
- * Used when naming the resultant workspaces.
- *
- * Assertions used to guard against any future changes that dont take
- * workspace naming into account.
- *
- * @returns the generated QString.
- */
- QString ConvFit::backgroundString() const
- {
- switch ( m_uiForm.cbBackground->currentIndex() )
- {
- case 0:
- return "FixF_s";
- case 1:
- return "FitF_s";
- case 2:
- return "FitL_s";
- default:
- return "";
- }
- }
+ int specNo = m_uiForm.spPlotSpectrum->text().toInt();
+ m_uiForm.ppPlot->clear();
+ m_uiForm.ppPlot->addSpectrum("Sample", m_cfInputWS, specNo);
- /**
- * Generates a string that defines the fitting minimizer based on the user
- * options.
- *
- * @return Minimizer as a string
- */
- QString ConvFit::minimizerString(QString outputName) const
- {
- QString minimizer = "Levenberg-Marquardt";
+ 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("ConvFitRange")
+ ->setRange(range.first, range.second);
+ m_uiForm.ckPlotGuess->setChecked(plotGuess);
+ } catch (std::invalid_argument &exc) {
+ showMessageBox(exc.what());
+ }
- if(m_blnManager->value(m_properties["UseFABADA"]))
- {
- minimizer = "FABADA";
+ // Default FWHM to resolution of instrument
+ double resolution = getInstrumentResolution(m_cfInputWSName.toStdString());
+ if (resolution > 0) {
+ m_dblManager->setValue(m_properties["Lorentzian 1.FWHM"], resolution);
+ m_dblManager->setValue(m_properties["Lorentzian 2.FWHM"], resolution);
+ }
- int chainLength = static_cast<int>(m_dblManager->value(m_properties["FABADAChainLength"]));
- minimizer += ",ChainLength=" + QString::number(chainLength);
+ // 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);
+ }
+}
- double convergenceCriteria = m_dblManager->value(m_properties["FABADAConvergenceCriteria"]);
- minimizer += ",ConvergenceCriteria=" + QString::number(convergenceCriteria);
+/**
+ * Updates the guess for the plot
+ */
+void ConvFit::plotGuess() {
+ m_uiForm.ppPlot->removeSpectrum("Guess");
- double jumpAcceptanceRate = m_dblManager->value(m_properties["FABADAJumpAcceptanceRate"]);
- minimizer += ",JumpAcceptanceRate=" + QString::number(jumpAcceptanceRate);
+ // Do nothing if there is not a sample and resolution
+ if (!(m_uiForm.dsSampleInput->isValid() && m_uiForm.dsResInput->isValid() &&
+ m_uiForm.ckPlotGuess->isChecked()))
+ return;
- minimizer += ",PDF=" + outputName + "_PDF";
+ if(m_uiForm.cbFitType->currentIndex() > 2){
+ return;
+ }
- if(m_blnManager->value(m_properties["OutputFABADAChain"]))
- minimizer += ",Chains=" + outputName + "_Chain";
- }
+ bool tieCentres = (m_uiForm.cbFitType->currentIndex() > 1);
+ CompositeFunction_sptr function = createFunction(tieCentres);
- return minimizer;
+ if (m_cfInputWS == NULL) {
+ updatePlot();
}
-
- void ConvFit::typeSelection(int index)
- {
- m_cfTree->removeProperty(m_properties["Lorentzian1"]);
- m_cfTree->removeProperty(m_properties["Lorentzian2"]);
- m_cfTree->removeProperty(m_properties["DiffSphere"]);
- m_cfTree->removeProperty(m_properties["DiffRotDiscreteCircle"]);
-
- auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
-
- switch ( index )
- {
- case 0:
- hwhmRangeSelector->setVisible(false);
- break;
- case 1:
- m_cfTree->addProperty(m_properties["Lorentzian1"]);
- hwhmRangeSelector->setVisible(true);
- break;
- case 2:
- m_cfTree->addProperty(m_properties["Lorentzian1"]);
- m_cfTree->addProperty(m_properties["Lorentzian2"]);
- hwhmRangeSelector->setVisible(true);
- break;
- case 3:
- m_cfTree->addProperty(m_properties["DiffSphere"]);
- hwhmRangeSelector->setVisible(false);
- m_uiForm.ckPlotGuess->setChecked(false);
- m_blnManager->setValue(m_properties["UseDeltaFunc"], false);
- break;
- case 4:
- m_cfTree->addProperty(m_properties["DiffRotDiscreteCircle"]);
- hwhmRangeSelector->setVisible(false);
- m_uiForm.ckPlotGuess->setChecked(false);
- m_blnManager->setValue(m_properties["UseDeltaFunc"], false);
- break;
+ const size_t binIndexLow =
+ m_cfInputWS->binIndexOf(m_dblManager->value(m_properties["StartX"]));
+ const size_t binIndexHigh =
+ m_cfInputWS->binIndexOf(m_dblManager->value(m_properties["EndX"]));
+ const size_t nData = binIndexHigh - binIndexLow;
+
+ std::vector<double> inputXData(nData);
+ const Mantid::MantidVec &XValues = m_cfInputWS->readX(0);
+ const bool isHistogram = m_cfInputWS->isHistogramData();
+
+ for (size_t i = 0; i < nData; i++) {
+ if (isHistogram) {
+ inputXData[i] =
+ 0.5 * (XValues[binIndexLow + i] + XValues[binIndexLow + i + 1]);
+ } else {
+ inputXData[i] = XValues[binIndexLow + i];
}
-
- // Disable Plot Guess and Use Delta Function for DiffSphere and DiffRotDiscreteCircle
- m_uiForm.ckPlotGuess->setEnabled(index < 3);
- m_properties["UseDeltaFunc"]->setEnabled(index < 3);
-
- updatePlotOptions();
}
+ FunctionDomain1DVector domain(inputXData);
+ FunctionValues outputData(domain);
+ function->function(domain, outputData);
- void ConvFit::bgTypeSelection(int index)
- {
- if ( index == 2 )
- {
- m_properties["LinearBackground"]->addSubProperty(m_properties["BGA1"]);
- }
- else
- {
- m_properties["LinearBackground"]->removeSubProperty(m_properties["BGA1"]);
- }
+ QVector<double> dataX, dataY;
+
+ 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);
+}
- void ConvFit::updatePlot()
- {
- using Mantid::Kernel::Exception::NotFoundError;
+/**
+ * Fits a single spectrum to the plot
+ */
+void ConvFit::singleFit() {
+ if (!validate())
+ return;
- if(!m_cfInputWS)
- {
- g_log.error("No workspace loaded, cannot create preview plot.");
- return;
- }
+ updatePlot();
- const bool plotGuess = m_uiForm.ckPlotGuess->isChecked();
- m_uiForm.ckPlotGuess->setChecked(false);
+ m_uiForm.ckPlotGuess->setChecked(false);
- int specNo = m_uiForm.spPlotSpectrum->text().toInt();
+ CompositeFunction_sptr function =
+ createFunction(m_uiForm.ckTieCentres->isChecked());
- m_uiForm.ppPlot->clear();
- m_uiForm.ppPlot->addSpectrum("Sample", m_cfInputWS, specNo);
+ // get output name
+ QString fitType = fitTypeString();
+ QString bgType = backgroundString();
- 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("ConvFitRange")->setRange(range.first, range.second);
- m_uiForm.ckPlotGuess->setChecked(plotGuess);
- }
- catch(std::invalid_argument & exc)
- {
- showMessageBox(exc.what());
- }
+ if (fitType == "") {
+ g_log.error("No fit type defined.");
+ }
- // Default FWHM to resolution of instrument
- double resolution = getInstrumentResolution(m_cfInputWSName.toStdString());
- if(resolution > 0)
- {
- m_dblManager->setValue(m_properties["Lorentzian 1.FWHM"], resolution);
- m_dblManager->setValue(m_properties["Lorentzian 2.FWHM"], resolution);
- }
+ m_singleFitOutputName =
+ runPythonCode(
+ QString(
+ "from IndirectCommon import getWSprefix\nprint getWSprefix('") +
+ m_cfInputWSName + QString("')\n"))
+ .trimmed();
+ m_singleFitOutputName +=
+ QString("conv_") + fitType + bgType + m_uiForm.spPlotSpectrum->text();
+ int maxIterations =
+ static_cast<int>(m_dblManager->value(m_properties["MaxIterations"]));
+
+ m_singleFitAlg = AlgorithmManager::Instance().create("Fit");
+ m_singleFitAlg->initialize();
+ m_singleFitAlg->setPropertyValue("Function", function->asString());
+ m_singleFitAlg->setPropertyValue("InputWorkspace",
+ m_cfInputWSName.toStdString());
+ m_singleFitAlg->setProperty<int>("WorkspaceIndex",
+ m_uiForm.spPlotSpectrum->text().toInt());
+ m_singleFitAlg->setProperty<double>(
+ "StartX", m_dblManager->value(m_properties["StartX"]));
+ m_singleFitAlg->setProperty<double>(
+ "EndX", m_dblManager->value(m_properties["EndX"]));
+ m_singleFitAlg->setProperty("Output", m_singleFitOutputName.toStdString());
+ m_singleFitAlg->setProperty("CreateOutput", true);
+ m_singleFitAlg->setProperty("OutputCompositeMembers", true);
+ m_singleFitAlg->setProperty("ConvolveMembers", true);
+ m_singleFitAlg->setProperty("MaxIterations", maxIterations);
+ m_singleFitAlg->setProperty(
+ "Minimizer", minimizerString(m_singleFitOutputName).toStdString());
+
+ m_batchAlgoRunner->addAlgorithm(m_singleFitAlg);
+ connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
+ SLOT(singleFitComplete(bool)));
+ m_batchAlgoRunner->executeBatchAsync();
+}
- // 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);
- }
+/**
+ * Handle completion of the fit algorithm for single fit.
+ *
+ * @param error If the fit algorithm failed
+ */
+void ConvFit::singleFitComplete(bool error) {
+ disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
+ SLOT(singleFitComplete(bool)));
+
+ if (error) {
+ showMessageBox("Fit algorithm failed.");
+ return;
}
+ // Plot the line on the mini plot
+ m_uiForm.ppPlot->removeSpectrum("Guess");
+ m_uiForm.ppPlot->addSpectrum("Fit", m_singleFitOutputName + "_Workspace", 1,
+ Qt::red);
- void ConvFit::plotGuess()
- {
- m_uiForm.ppPlot->removeSpectrum("Guess");
-
- // Do nothing if there is not a sample and resolution
- if(!(m_uiForm.dsSampleInput->isValid() && m_uiForm.dsResInput->isValid()
- && m_uiForm.ckPlotGuess->isChecked()))
- return;
+ IFunction_sptr outputFunc = m_singleFitAlg->getProperty("Function");
- bool tieCentres = (m_uiForm.cbFitType->currentIndex() > 1);
- CompositeFunction_sptr function = createFunction(tieCentres);
+ QString functionName = m_uiForm.cbFitType->currentText();
- if ( m_cfInputWS == NULL )
- {
- updatePlot();
- }
+ // Get params.
+ QMap<QString, double> parameters;
+ std::vector<std::string> parNames = outputFunc->getParameterNames();
+ std::vector<double> parVals;
- const size_t binIndexLow = m_cfInputWS->binIndexOf(m_dblManager->value(m_properties["StartX"]));
- const size_t binIndexHigh = m_cfInputWS->binIndexOf(m_dblManager->value(m_properties["EndX"]));
- const size_t nData = binIndexHigh - binIndexLow;
+ QStringList params = getFunctionParameters(functionName);
- std::vector<double> inputXData(nData);
- const Mantid::MantidVec& XValues = m_cfInputWS->readX(0);
- const bool isHistogram = m_cfInputWS->isHistogramData();
+ for (size_t i = 0; i < parNames.size(); ++i)
+ parVals.push_back(outputFunc->getParameter(parNames[i]));
- for ( size_t i = 0; i < nData; i++ )
- {
- if ( isHistogram )
- {
- inputXData[i] = 0.5 * ( XValues[binIndexLow+i] + XValues[binIndexLow+i+1] );
- }
- else
- {
- inputXData[i] = XValues[binIndexLow+i];
- }
- }
+ for (size_t i = 0; i < parNames.size(); ++i)
+ parameters[QString(parNames[i].c_str())] = parVals[i];
- FunctionDomain1DVector domain(inputXData);
- FunctionValues outputData(domain);
- function->function(domain, outputData);
+ // Populate Tree widget with values
+ // Background should always be f0
+ m_dblManager->setValue(m_properties["BGA0"], parameters["f0.A0"]);
+ m_dblManager->setValue(m_properties["BGA1"], parameters["f0.A1"]);
- QVector<double> dataX, dataY;
+ int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
- for ( size_t i = 0; i < nData; i++ )
- {
- dataX.append(inputXData[i]);
- dataY.append(outputData.getCalculated(i));
- }
+ int funcIndex = 0;
+ int subIndex = 0;
- 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);
+ // check if we're using a temperature correction
+ if (m_uiForm.ckTempCorrection->isChecked() &&
+ !m_uiForm.leTempCorrection->text().isEmpty()) {
+ subIndex++;
}
+ bool usingDeltaFunc = m_blnManager->value(m_properties["UseDeltaFunc"]);
- void ConvFit::singleFit()
- {
- if(!validate())
- return;
+ // If using a delta function with any fit type or using two Lorentzians
+ bool usingCompositeFunc =
+ ((usingDeltaFunc && fitTypeIndex > 0) || fitTypeIndex == 2);
- updatePlot();
+ QString prefBase = "f1.f1.";
- m_uiForm.ckPlotGuess->setChecked(false);
+ if (usingDeltaFunc) {
+ QString key = prefBase;
+ if (usingCompositeFunc) {
+ key += "f0.";
+ }
- CompositeFunction_sptr function = createFunction(m_uiForm.ckTieCentres->isChecked());
+ key += "Height";
- // get output name
- QString fitType = fitTypeString();
- QString bgType = backgroundString();
+ m_dblManager->setValue(m_properties["DeltaHeight"], parameters[key]);
+ funcIndex++;
+ }
- if(fitType == "")
- {
- g_log.error("No fit type defined!");
- }
+ QString pref = prefBase;
- m_singleFitOutputName = runPythonCode(QString("from IndirectCommon import getWSprefix\nprint getWSprefix('") + m_cfInputWSName + QString("')\n")).trimmed();
- m_singleFitOutputName += QString("conv_") + fitType + bgType + m_uiForm.spPlotSpectrum->text();
- int maxIterations = static_cast<int>(m_dblManager->value(m_properties["MaxIterations"]));
-
- m_singleFitAlg = AlgorithmManager::Instance().create("Fit");
- m_singleFitAlg->initialize();
- m_singleFitAlg->setPropertyValue("Function", function->asString());
- m_singleFitAlg->setPropertyValue("InputWorkspace", m_cfInputWSName.toStdString());
- m_singleFitAlg->setProperty<int>("WorkspaceIndex", m_uiForm.spPlotSpectrum->text().toInt());
- m_singleFitAlg->setProperty<double>("StartX", m_dblManager->value(m_properties["StartX"]));
- m_singleFitAlg->setProperty<double>("EndX", m_dblManager->value(m_properties["EndX"]));
- m_singleFitAlg->setProperty("Output", m_singleFitOutputName.toStdString());
- m_singleFitAlg->setProperty("CreateOutput", true);
- m_singleFitAlg->setProperty("OutputCompositeMembers", true);
- m_singleFitAlg->setProperty("ConvolveMembers", true);
- m_singleFitAlg->setProperty("MaxIterations", maxIterations);
- m_singleFitAlg->setProperty("Minimizer", minimizerString(m_singleFitOutputName).toStdString());
-
- m_batchAlgoRunner->addAlgorithm(m_singleFitAlg);
- connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)),
- this, SLOT(singleFitComplete(bool)));
- m_batchAlgoRunner->executeBatchAsync();
+ if (usingCompositeFunc) {
+ pref += "f" + QString::number(funcIndex) + ".f" +
+ QString::number(subIndex) + ".";
+ } else {
+ pref += "f" + QString::number(subIndex) + ".";
}
+ if (fitTypeIndex == 1 || fitTypeIndex == 2) {
+ functionName = "Lorentzian 1";
+ }
- /**
- * Handle completion of the fit algorithm for single fit.
- *
- * @param error If the fit algorithm failed
- */
- void ConvFit::singleFitComplete(bool error)
- {
- disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)),
- this, SLOT(singleFitComplete(bool)));
-
- if(error)
- {
- showMessageBox("Fit algorithm failed.");
- return;
+ if (fitTypeIndex == 2) {
+ for (auto it = params.begin(); it != params.end() - 3; ++it) {
+ QString functionParam = functionName + "." + *it;
+ QString paramValue = pref + *it;
+ m_dblManager->setValue(m_properties[functionParam],
+ parameters[paramValue]);
}
- // Plot the line on the mini plot
- m_uiForm.ppPlot->removeSpectrum("Guess");
- m_uiForm.ppPlot->addSpectrum("Fit", m_singleFitOutputName+"_Workspace", 1, Qt::red);
-
- IFunction_sptr outputFunc = m_singleFitAlg->getProperty("Function");
-
- // 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 )
- parameters[QString(parNames[i].c_str())] = parVals[i];
+ pref = prefBase;
+ pref += "f" + QString::number(funcIndex) + ".f" +
+ QString::number(subIndex) + ".";
- // Populate Tree widget with values
- // Background should always be f0
- m_dblManager->setValue(m_properties["BGA0"], parameters["f0.A0"]);
- m_dblManager->setValue(m_properties["BGA1"], parameters["f0.A1"]);
+ functionName = "Lorentzian 2";
- int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
-
- int funcIndex = 0;
- int subIndex = 0;
+ for (auto it = params.begin() + 3; it != params.end(); ++it) {
+ QString functionParam = functionName + "." + *it;
+ QString paramValue = pref + *it;
+ m_dblManager->setValue(m_properties[functionParam],
+ parameters[paramValue]);
+ }
- //check if we're using a temperature correction
- if (m_uiForm.ckTempCorrection->isChecked() &&
- !m_uiForm.leTempCorrection->text().isEmpty())
- {
- subIndex++;
+ } else {
+ for (auto it = params.begin(); it != params.end(); ++it) {
+ QString functionParam = functionName + "." + *it;
+ QString paramValue = pref + *it;
+ m_dblManager->setValue(m_properties[functionParam],
+ parameters[paramValue]);
}
+ }
+ funcIndex++;
- bool usingDeltaFunc = m_blnManager->value(m_properties["UseDeltaFunc"]);
+ m_pythonExportWsName = "";
+}
- // If using a delta function with any fit type or using two Lorentzians
- bool usingCompositeFunc = ((usingDeltaFunc && fitTypeIndex > 0) || fitTypeIndex == 2);
+/**
+ * Handles the user entering a new minimum spectrum index.
+ *
+ * Prevents the user entering an overlapping spectra range.
+ *
+ * @param value Minimum spectrum index
+ */
+void ConvFit::specMinChanged(int value) {
+ m_uiForm.spSpectraMax->setMinimum(value);
+}
- QString prefBase = "f1.f1.";
+/**
+ * Handles the user entering a new maximum spectrum index.
+ *
+ * Prevents the user entering an overlapping spectra range.
+ *
+ * @param value Maximum spectrum index
+ */
+void ConvFit::specMaxChanged(int value) {
+ m_uiForm.spSpectraMin->setMaximum(value);
+}
- if ( usingDeltaFunc )
- {
- QString key = prefBase;
- if (usingCompositeFunc)
- {
- key += "f0.";
- }
+void ConvFit::minChanged(double val) {
+ m_dblManager->setValue(m_properties["StartX"], val);
+}
- key += "Height";
+void ConvFit::maxChanged(double val) {
+ m_dblManager->setValue(m_properties["EndX"], val);
+}
- m_dblManager->setValue(m_properties["DeltaHeight"], parameters[key]);
- funcIndex++;
- }
+void ConvFit::hwhmChanged(double val) {
+ const double peakCentre =
+ m_dblManager->value(m_properties["Lorentzian 1.PeakCentre"]);
+ // Always want FWHM to display as positive.
+ const double hwhm = std::fabs(val - peakCentre);
+ // Update the property
+ auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
+ hwhmRangeSelector->blockSignals(true);
+ m_dblManager->setValue(m_properties["Lorentzian 1.FWHM"], hwhm * 2);
+ hwhmRangeSelector->blockSignals(false);
+}
- if ( fitTypeIndex == 1 || fitTypeIndex == 2 )
- {
- // One Lorentz
- QString pref = prefBase;
+void ConvFit::backgLevel(double val) {
+ m_dblManager->setValue(m_properties["BGA0"], val);
+}
- if ( usingCompositeFunc )
- {
- pref += "f" + QString::number(funcIndex) + ".f" + QString::number(subIndex) + ".";
- }
- else
- {
- pref += "f" + QString::number(subIndex) + ".";
- }
+void ConvFit::updateRS(QtProperty *prop, double val) {
+ auto fitRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitRange");
+ auto backRangeSelector =
+ m_uiForm.ppPlot->getRangeSelector("ConvFitBackRange");
+
+ if (prop == m_properties["StartX"]) {
+ fitRangeSelector->setMinimum(val);
+ } else if (prop == m_properties["EndX"]) {
+ fitRangeSelector->setMaximum(val);
+ } else if (prop == m_properties["BGA0"]) {
+ backRangeSelector->setMinimum(val);
+ } else if (prop == m_properties["Lorentzian 1.FWHM"]) {
+ hwhmUpdateRS(val);
+ } else if (prop == m_properties["Lorentzian 1.PeakCentre"]) {
+ hwhmUpdateRS(m_dblManager->value(m_properties["Lorentzian 1.FWHM"]));
+ }
+}
- m_dblManager->setValue(m_properties["Lorentzian 1.Amplitude"], parameters[pref+"Amplitude"]);
- m_dblManager->setValue(m_properties["Lorentzian 1.PeakCentre"], parameters[pref+"PeakCentre"]);
- m_dblManager->setValue(m_properties["Lorentzian 1.FWHM"], parameters[pref+"FWHM"]);
- funcIndex++;
- }
+void ConvFit::hwhmUpdateRS(double val) {
+ const double peakCentre =
+ m_dblManager->value(m_properties["Lorentzian 1.PeakCentre"]);
+ auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
+ hwhmRangeSelector->setMinimum(peakCentre - val / 2);
+ hwhmRangeSelector->setMaximum(peakCentre + val / 2);
+}
- if ( fitTypeIndex == 2 )
- {
- // Two Lorentz
- QString pref = prefBase;
- pref += "f" + QString::number(funcIndex) + ".f" + QString::number(subIndex) + ".";
+void ConvFit::checkBoxUpdate(QtProperty *prop, bool checked) {
+ UNUSED_ARG(checked);
- m_dblManager->setValue(m_properties["Lorentzian 2.Amplitude"], parameters[pref+"Amplitude"]);
- m_dblManager->setValue(m_properties["Lorentzian 2.PeakCentre"], parameters[pref+"PeakCentre"]);
- m_dblManager->setValue(m_properties["Lorentzian 2.FWHM"], parameters[pref+"FWHM"]);
+ if (prop == m_properties["UseDeltaFunc"])
+ updatePlotOptions();
+ else if (prop == m_properties["UseFABADA"]) {
+ if (checked) {
+ // FABADA needs a much higher iteration limit
+ 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"]);
}
+ }
+}
- if ( fitTypeIndex == 3 )
- {
- // DiffSphere
- QString pref = prefBase;
-
- if ( usingCompositeFunc )
- {
- pref += "f" + QString::number(funcIndex) + ".f" + QString::number(subIndex) + ".";
- }
- else
- {
- pref += "f" + QString::number(subIndex) + ".";
- }
-
- m_dblManager->setValue(m_properties["Diffusion Sphere.Intensity"], parameters[pref+"Intensity"]);
- m_dblManager->setValue(m_properties["Diffusion Sphere.Radius"], parameters[pref+"Radius"]);
- m_dblManager->setValue(m_properties["Diffusion Sphere.Diffusion"], parameters[pref+"Diffusion"]);
- m_dblManager->setValue(m_properties["Diffusion Sphere.Shift"], parameters[pref+"Shift"]);
- }
+void ConvFit::fitContextMenu(const QPoint &) {
+ QtBrowserItem *item(NULL);
- if ( fitTypeIndex == 4 )
- {
- // DiffSphere
- QString pref = prefBase;
+ item = m_cfTree->currentItem();
- if ( usingCompositeFunc )
- {
- pref += "f" + QString::number(funcIndex) + ".f" + QString::number(subIndex) + ".";
- }
- else
- {
- pref += "f" + QString::number(subIndex) + ".";
- }
+ if (!item)
+ return;
- m_dblManager->setValue(m_properties["Diffusion Circle.Intensity"], parameters[pref+"Intensity"]);
- m_dblManager->setValue(m_properties["Diffusion Circle.Radius"], parameters[pref+"Radius"]);
- m_dblManager->setValue(m_properties["Diffusion Circle.Decay"], parameters[pref+"Decay"]);
- m_dblManager->setValue(m_properties["Diffusion Circle.Shift"], parameters[pref+"Shift"]);
- }
+ // is it a fit property ?
+ QtProperty *prop = item->property();
+ if (prop == m_properties["StartX"] || prop == m_properties["EndX"])
+ return;
- m_pythonExportWsName = "";
- }
+ // is it already fixed?
+ bool fixed = prop->propertyManager() != m_dblManager;
+ if (fixed && prop->propertyManager() != m_stringManager)
+ return;
+ // Create the menu
+ QMenu *menu = new QMenu("ConvFit", m_cfTree);
+ QAction *action;
- /**
- * Handles the user entering a new minimum spectrum index.
- *
- * Prevents the user entering an overlapping spectra range.
- *
- * @param value Minimum spectrum index
- */
- void ConvFit::specMinChanged(int value)
- {
- m_uiForm.spSpectraMax->setMinimum(value);
+ 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()));
}
+ menu->addAction(action);
- /**
- * Handles the user entering a new maximum spectrum index.
- *
- * Prevents the user entering an overlapping spectra range.
- *
- * @param value Maximum spectrum index
- */
- void ConvFit::specMaxChanged(int value)
- {
- m_uiForm.spSpectraMin->setMaximum(value);
- }
-
+ // Show the menu
+ menu->popup(QCursor::pos());
+}
- void ConvFit::minChanged(double val)
- {
- m_dblManager->setValue(m_properties["StartX"], val);
- }
+void ConvFit::fixItem() {
+ QtBrowserItem *item = m_cfTree->currentItem();
+ // Determine what the property is.
+ QtProperty *prop = item->property();
+ QtProperty *fixedProp = m_stringManager->addProperty(prop->propertyName());
+ QtProperty *fprlbl = m_stringManager->addProperty("Fixed");
+ fixedProp->addSubProperty(fprlbl);
+ m_stringManager->setValue(fixedProp, prop->valueText());
- void ConvFit::maxChanged(double val)
- {
- m_dblManager->setValue(m_properties["EndX"], val);
- }
+ item->parent()->property()->addSubProperty(fixedProp);
+ m_fixedProps[fixedProp] = prop;
- void ConvFit::hwhmChanged(double val)
- {
- const double peakCentre = m_dblManager->value(m_properties["Lorentzian 1.PeakCentre"]);
- // Always want FWHM to display as positive.
- const double hwhm = std::fabs(val-peakCentre);
- // Update the property
- auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
- hwhmRangeSelector->blockSignals(true);
- m_dblManager->setValue(m_properties["Lorentzian 1.FWHM"], hwhm*2);
- hwhmRangeSelector->blockSignals(false);
- }
+ item->parent()->property()->removeSubProperty(prop);
+}
+void ConvFit::unFixItem() {
+ QtBrowserItem *item = m_cfTree->currentItem();
- void ConvFit::backgLevel(double val)
- {
- m_dblManager->setValue(m_properties["BGA0"], val);
+ 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;
+}
- void ConvFit::updateRS(QtProperty* prop, double val)
- {
- auto fitRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitRange");
- auto backRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitBackRange");
+void ConvFit::showTieCheckbox(QString fitType) {
+ m_uiForm.ckTieCentres->setVisible(fitType == "Two Lorentzians");
+}
- if ( prop == m_properties["StartX"] ) { fitRangeSelector->setMinimum(val); }
- else if ( prop == m_properties["EndX"] ) { fitRangeSelector->setMaximum(val); }
- else if ( prop == m_properties["BGA0"] ) { backRangeSelector->setMinimum(val); }
- else if ( prop == m_properties["Lorentzian 1.FWHM"] ) { hwhmUpdateRS(val); }
- else if ( prop == m_properties["Lorentzian 1.PeakCentre"] )
- {
- hwhmUpdateRS(m_dblManager->value(m_properties["Lorentzian 1.FWHM"]));
+/**
+ * Gets a list of parameters for a given fit function.
+ * @return List fo parameters
+ */
+QStringList ConvFit::getFunctionParameters(QString functionName) {
+ QStringList parameters;
+ if (functionName.compare("Two Lorentzians") == 0) {
+ functionName = "Lorentzian";
+ IFunction_sptr func =
+ FunctionFactory::Instance().createFunction(functionName.toStdString());
+
+ for (size_t i = 0; i < func->nParams(); i++) {
+ parameters << QString::fromStdString(func->parameterName(i));
}
}
-
- void ConvFit::hwhmUpdateRS(double val)
- {
- const double peakCentre = m_dblManager->value(m_properties["Lorentzian 1.PeakCentre"]);
- auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
- hwhmRangeSelector->setMinimum(peakCentre-val/2);
- hwhmRangeSelector->setMaximum(peakCentre+val/2);
+ if (functionName.compare("One Lorentzian") == 0) {
+ functionName = "Lorentzian";
}
+ if (functionName.compare("Zero Lorentzians") == 0) {
+ parameters.append("Zero");
+ } else {
+ IFunction_sptr func =
+ FunctionFactory::Instance().createFunction(functionName.toStdString());
- void ConvFit::checkBoxUpdate(QtProperty* prop, bool checked)
- {
- UNUSED_ARG(checked);
-
- if(prop == m_properties["UseDeltaFunc"])
- updatePlotOptions();
- else if(prop == m_properties["UseFABADA"])
- {
- if(checked)
- {
- // FABADA needs a much higher iteration limit
- 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"]);
- }
+ for (size_t i = 0; i < func->nParams(); i++) {
+ parameters << QString::fromStdString(func->parameterName(i));
}
}
+ return parameters;
+}
- void ConvFit::fitContextMenu(const QPoint &)
- {
- QtBrowserItem* item(NULL);
-
- item = m_cfTree->currentItem();
-
- if ( ! item )
- return;
-
- // is it a fit property ?
- QtProperty* prop = item->property();
-
- if ( prop == m_properties["StartX"] || prop == m_properties["EndX"] )
- return;
+/**
+ * Handles a new fit function being selected.
+ * @param functionName Name of new fit function
+ */
+void ConvFit::fitFunctionSelected(const QString &functionName) {
+ // remove previous parameters from tree
+ m_cfTree->removeProperty(m_properties["FitFunction1"]);
+ m_cfTree->removeProperty(m_properties["FitFunction2"]);
+
+ m_uiForm.ckPlotGuess->setChecked(false);
+ m_uiForm.ckTieCentres->setChecked(false);
+
+ // Add new parameter elements
+ int fitFunctionIndex = m_uiForm.cbFitType->currentIndex();
+ QStringList parameters = getFunctionParameters(functionName);
+ updatePlotOptions();
+
+ // Two Loremtzians Fit
+ if (fitFunctionIndex == 2) {
+ m_properties["FitFunction1"] = m_grpManager->addProperty("Lorentzian 1");
+ m_cfTree->addProperty(m_properties["FitFunction1"]);
+ m_properties["FitFunction2"] = m_grpManager->addProperty("Lorentzian 2");
+ m_cfTree->addProperty(m_properties["FitFunction2"]);
+ } else {
+ m_properties["FitFunction1"] = m_grpManager->addProperty(functionName);
+ m_cfTree->addProperty(m_properties["FitFunction1"]);
+ }
- // is it already fixed?
- bool fixed = prop->propertyManager() != m_dblManager;
+ QString propName;
+ // No fit function parameters required for Zero
+ if (parameters[0].compare("Zero") != 0) {
+ // Two Lorentzians Fit
+ if (fitFunctionIndex == 2) {
+ int count = 0;
+ propName = "Lorentzian 1";
+ for (auto it = parameters.begin(); it != parameters.end(); ++it) {
+ if (count == 3) {
+ propName = "Lorentzian 2";
+ }
+ QString name = propName + "." + *it;
+ m_properties[name] = m_dblManager->addProperty(*it);
- if ( fixed && prop->propertyManager() != m_stringManager )
- return;
+ if (QString(*it).compare("FWHM") == 0) {
+ m_dblManager->setValue(m_properties[name], 0.0175);
+ } else {
+ m_dblManager->setValue(m_properties[name], 0.0);
+ }
+ if (QString(*it).compare("Amplitude") == 0 ||
+ QString(*it).compare("Intensity") == 0) {
+ m_dblManager->setValue(m_properties[name], 1.0);
+ }
- // Create the menu
- QMenu* menu = new QMenu("ConvFit", m_cfTree);
- QAction* action;
+ m_dblManager->setDecimals(m_properties[name], NUM_DECIMALS);
+ if (count < 3) {
+ m_properties["FitFunction1"]->addSubProperty(m_properties[name]);
+ } else {
+ m_properties["FitFunction2"]->addSubProperty(m_properties[name]);
+ }
+ count++;
+ }
+ } else {
+ if (fitFunctionIndex == 1) {
+ propName = "Lorentzian 1";
+ } else {
+ propName = functionName;
+ }
+ for (auto it = parameters.begin(); it != parameters.end(); ++it) {
+ QString name = propName + "." + *it;
+ m_properties[name] = m_dblManager->addProperty(*it);
+
+ if (QString(*it).compare("FWHM") == 0) {
+ m_dblManager->setValue(m_properties[name], 0.0175);
+ } else {
+ m_dblManager->setValue(m_properties[name], 0.0);
+ }
+ if (QString(*it).compare("Amplitude") == 0 ||
+ QString(*it).compare("Intensity") == 0) {
+ m_dblManager->setValue(m_properties[name], 1.0);
+ }
- 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()));
+ m_dblManager->setDecimals(m_properties[name], NUM_DECIMALS);
+ m_properties["FitFunction1"]->addSubProperty(m_properties[name]);
+ }
}
-
- menu->addAction(action);
-
- // Show the menu
- menu->popup(QCursor::pos());
}
+}
+/**
+ * Populates the plot combobox
+ */
+void ConvFit::updatePlotOptions() {
+ m_uiForm.cbPlotType->clear();
- void ConvFit::fixItem()
- {
- QtBrowserItem* item = m_cfTree->currentItem();
-
- // Determine what the property is.
- QtProperty* prop = item->property();
- QtProperty* fixedProp = m_stringManager->addProperty( prop->propertyName() );
- QtProperty* fprlbl = m_stringManager->addProperty("Fixed");
- fixedProp->addSubProperty(fprlbl);
- m_stringManager->setValue(fixedProp, prop->valueText());
-
- item->parent()->property()->addSubProperty(fixedProp);
-
- m_fixedProps[fixedProp] = prop;
+ const bool deltaFunction = m_blnManager->value(m_properties["UseDeltaFunc"]);
+ const int fitFunctionType = m_uiForm.cbFitType->currentIndex();
+ QStringList plotOptions;
+ plotOptions << "None";
- item->parent()->property()->removeSubProperty(prop);
+ if (deltaFunction && fitFunctionType < 3){
+ plotOptions << "Height";
}
-
-
- void ConvFit::unFixItem()
- {
- QtBrowserItem* item = m_cfTree->currentItem();
-
- 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;
+
+ QStringList params = QStringList();
+
+ if (fitFunctionType != 2) {
+ params = getFunctionParameters(m_uiForm.cbFitType->currentText());
+ } else {
+ params = getFunctionParameters(QString("One Lorentzian"));
}
-
-
- void ConvFit::showTieCheckbox(QString fitType)
- {
- m_uiForm.ckTieCentres->setVisible( fitType == "Two Lorentzians" );
+ if (fitFunctionType != 0) {
+ plotOptions.append(params);
}
-
- void ConvFit::updatePlotOptions()
- {
- m_uiForm.cbPlotType->clear();
-
- bool deltaFunction = m_blnManager->value(m_properties["UseDeltaFunc"]);
-
- QStringList plotOptions;
- plotOptions << "None";
-
- if(deltaFunction)
- plotOptions << "Height";
-
- switch(m_uiForm.cbFitType->currentIndex())
- {
- // Lorentzians
- case 1:
- case 2:
- plotOptions << "Amplitude" << "FWHM";
- if(deltaFunction)
- plotOptions << "EISF";
- break;
-
- // DiffSphere
- case 3:
- plotOptions << "Intensity" << "Radius" << "Diffusion" << "Shift";
- break;
-
- // DiffRotDiscreteCircle
- case 4:
- plotOptions << "Intensity" << "Radius" << "Decay" << "Shift";
- break;
-
- default:
- break;
- }
-
- plotOptions << "All";
- m_uiForm.cbPlotType->addItems(plotOptions);
+ if(fitFunctionType != 0 || deltaFunction){
+ plotOptions << "All";
}
+ m_uiForm.cbPlotType->addItems(plotOptions);
+}
} // namespace IDA
} // namespace CustomInterfaces
-} // namespace MantidQt
+} // namespace MantidQt
\ No newline at end of file
diff --git a/Code/Mantid/docs/source/interfaces/Indirect_DataAnalysis.rst b/Code/Mantid/docs/source/interfaces/Indirect_DataAnalysis.rst
index 3647dbbea9283837f3898ba9c82f3078151cc025..ba2dae8c3817fa66b7b26255f48ace70413e3f26 100644
--- a/Code/Mantid/docs/source/interfaces/Indirect_DataAnalysis.rst
+++ b/Code/Mantid/docs/source/interfaces/Indirect_DataAnalysis.rst
@@ -341,33 +341,47 @@ and *Use Delta Function* options in the interface.
- DeltaFunction
- - :ref:`ProductFunction <func-ProductFunction>`
+ - :ref:`ProductFunction <func-ProductFunction>` (One Lorentzian)
- :ref:`Lorentzian <func-Lorentzian>`
- Temperature Correction
- - :ref:`ProductFunction <func-ProductFunction>`
+ - :ref:`ProductFunction <func-ProductFunction>` (Two Lorentzians)
- :ref:`Lorentzian <func-Lorentzian>`
- Temperature Correction
- - :ref:`ProductFunction <func-ProductFunction>`
+ - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffSphere)
- - :ref:`DiffSphere <func-DiffSphere>`
+ - :ref:`Inelastic Diff Sphere <func-DiffSphere>`
- Temperature Correction
- - :ref:`ProductFunction <func-ProductFunction>`
+ - :ref:`ProductFunction <func-ProductFunction>` (InelasticDiffRotDiscreteCircle)
- - :ref:`DiffRotDiscreteCircle <func-DiffRotDiscreteCircle>`
+ - :ref:`Inelastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>`
- Temperature Correction
+
+ - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffSphere)
-Note that it is the Inelastic variants of :ref:`DiffSphere <func-DiffSphere>`
-and :ref:`DiffRotDiscreteCircle <func-DiffRotDiscreteCircle>` that are used in
-this interface.
+ - :ref:`Elastic Diff Sphere <func-DiffSphere>`
+
+ - Temperature Correction
+
+ - :ref:`ProductFunction <func-ProductFunction>` (ElasticDiffRotDiscreteCircle)
+
+ - :ref:`Elastic Diff Rot Discrete Circle <func-DiffRotDiscreteCircle>`
+
+ - Temperature Correction
+
+ - :ref:`ProductFunction <func-ProductFunction>` (StretchedExpFT)
+
+ - :ref:`StretchedExpFT <func-StretchedExpFT>`
+
+ - Temperature Correction
The Temperature Correction is a :ref:`UserFunction <func-UserFunction>` with the
formula :math:`((x * 11.606) / T) / (1 - exp(-((x * 11.606) / T)))` where
diff --git a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
index 4e76318213db1e49c51a742b6510c4ae245754a8..b3d509f99632d2d3992e173394ccc6e91568ba15 100644
--- a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
+++ b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
@@ -81,7 +81,7 @@ def confitSeq(inputWS, func, startX, endX, ftype, bgd,
for i in xrange(specMin, specMax+1)]
fit_args = dict()
- if 'DS' in ftype or 'DC' in ftype:
+ if 'DS' in ftype or 'DC' in ftype or 'SFT' in ftype:
fit_args['PassWSIndexToFunction'] = True
PlotPeakByLogValue(Input=';'.join(input_params),
@@ -107,6 +107,8 @@ def confitSeq(inputWS, func, startX, endX, ftype, bgd,
parameter_names = ['Height', 'Intensity', 'Radius', 'Diffusion', 'Shift']
elif 'DC' in ftype:
parameter_names = ['Height', 'Intensity', 'Radius', 'Decay', 'Shift']
+ elif 'SFT' in ftype:
+ parameter_names = ['height', 'tau', 'beta']
else:
parameter_names = ['Height', 'Amplitude', 'FWHM', 'EISF']