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ConvFit.cpp
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ConvFit.cpp
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#include "MantidQtCustomInterfaces/Indirect/ConvFit.h"
#include "MantidQtCustomInterfaces/UserInputValidator.h"
#include "MantidQtMantidWidgets/RangeSelector.h"
#include "MantidAPI/AlgorithmManager.h"
#include "MantidAPI/FunctionDomain1D.h"
#include "MantidAPI/FunctionFactory.h"
#include "MantidAPI/WorkspaceGroup.h"
#include "MantidGeometry/Instrument.h"
#include <QDoubleValidator>
#include <QMenu>
#include <qwt_plot.h>
#include <qwt_plot_curve.h>
using namespace Mantid::API;
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_runMin(-1), m_runMax(-1) {
m_uiForm.setupUi(parent);
}
void ConvFit::setup() {
// Create Property Managers
m_stringManager = new QtStringPropertyManager();
m_runMin = 0;
m_runMax = 0;
// Initialise fitTypeStrings
m_fitStrings = {"", "1L", "2L", "IDS", "IDC", "EDS", "EDC", "SFT"};
// All Parameters in tree that should be defaulting to 1
QMap<QString, double> m_defaultParams;
m_defaultParams = createDefaultParamsMap(m_defaultParams);
// 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"], 1000000);
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_properties["DeltaCentre"] = m_dblManager->addProperty("Centre");
m_dblManager->setDecimals(m_properties["DeltaHeight"], NUM_DECIMALS);
m_properties["DeltaFunction"]->addSubProperty(m_properties["UseDeltaFunc"]);
m_dblManager->setDecimals(m_properties["DeltaCentre"], NUM_DECIMALS);
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());
// Post Plot and Save
connect(m_uiForm.pbSave, SIGNAL(clicked()), this, SLOT(saveClicked()));
connect(m_uiForm.pbPlot, SIGNAL(clicked()), this, SLOT(plotClicked()));
connect(m_uiForm.pbPlotPreview, SIGNAL(clicked()), this,
SLOT(plotCurrentPreview()));
m_previousFit = m_uiForm.cbFitType->currentText();
updatePlotOptions();
}
/**
* Handles the initial set up and running of the ConvolutionFitSequential
* algorithm
*/
void ConvFit::run() {
// Get input from interface
const auto func = createFunction(m_uiForm.ckTieCentres->isChecked());
const auto function = std::string(func->asString());
m_runMin = m_uiForm.spSpectraMin->value();
m_runMax = m_uiForm.spSpectraMax->value();
const auto specMin = m_uiForm.spSpectraMin->text().toStdString();
const auto specMax = m_uiForm.spSpectraMax->text().toStdString();
// Construct expected name
m_baseName = QString::fromStdString(m_cfInputWS->getName());
// Remove _red
const auto cutIndex = m_baseName.lastIndexOf("_");
if (cutIndex != -1) {
m_baseName = m_baseName.left(cutIndex + 1);
}
// Add fit specific suffix
const auto bgType = backgroundString();
const auto fitType = fitTypeString();
m_baseName += "conv_";
m_baseName += fitType;
m_baseName += bgType;
m_baseName += QString::fromStdString(specMin);
m_baseName += "_to_";
m_baseName += QString::fromStdString(specMax);
// Run ConvolutionFitSequential Algorithm
auto cfs = AlgorithmManager::Instance().create("ConvolutionFitSequential");
cfs->initialize();
cfs->setProperty("InputWorkspace", m_cfInputWS->getName());
cfs->setProperty("Function", function);
cfs->setProperty("BackgroundType",
m_uiForm.cbBackground->currentText().toStdString());
cfs->setProperty("StartX", m_properties["StartX"]->valueText().toStdString());
cfs->setProperty("EndX", m_properties["EndX"]->valueText().toStdString());
cfs->setProperty("SpecMin", specMin);
cfs->setProperty("SpecMax", specMax);
cfs->setProperty("Convolve", true);
cfs->setProperty("Minimizer",
minimizerString("$outputname_$wsindex").toStdString());
cfs->setProperty("MaxIterations", static_cast<int>(m_dblManager->value(
m_properties["MaxIterations"])));
cfs->setProperty("OutputWorkspace", (m_baseName.toStdString() + "_Result"));
// Add to batch alg runner and execute
m_batchAlgoRunner->addAlgorithm(cfs);
connect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
SLOT(algorithmComplete(bool)));
m_batchAlgoRunner->executeBatchAsync();
}
/**
* Handles saving the workspace when save is clicked
*/
void ConvFit::saveClicked() {
// check workspace exists
const auto resultName = m_baseName.toStdString() + "_Result";
const auto wsFound = checkADSForPlotSaveWorkspace(resultName, false);
// process workspace after check
if (wsFound) {
QString saveDir = QString::fromStdString(
Mantid::Kernel::ConfigService::Instance().getString(
"defaultsave.directory"));
// Check validity of save path
QString QresultWsName = QString::fromStdString(resultName);
const auto fullPath = saveDir.append(QresultWsName).append(".nxs");
addSaveWorkspaceToQueue(QresultWsName, fullPath);
m_batchAlgoRunner->executeBatchAsync();
} else {
return;
}
}
/**
* Handles plotting the workspace when plot is clicked
*/
void ConvFit::plotClicked() {
// check workspace exists
const auto resultName = m_baseName.toStdString() + "_Result";
const auto wsFound = checkADSForPlotSaveWorkspace(resultName, true);
if (wsFound) {
MatrixWorkspace_sptr resultWs =
AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(resultName);
const auto plot = m_uiForm.cbPlotType->currentText().toStdString();
// Handle plot result
if (!(plot.compare("None") == 0)) {
if (plot.compare("All") == 0) {
const auto specEnd = (int)resultWs->getNumberHistograms();
for (int i = 0; i < specEnd; i++) {
IndirectTab::plotSpectrum(QString::fromStdString(resultWs->getName()),
i, i);
}
} else {
const auto specNumber = m_uiForm.cbPlotType->currentIndex();
IndirectTab::plotSpectrum(QString::fromStdString(resultWs->getName()),
specNumber, specNumber);
// Plot results for both Lorentzians if "Two Lorentzians"
if (m_uiForm.cbFitType->currentIndex() == 2) {
IndirectTab::plotSpectrum(QString::fromStdString(resultWs->getName()),
specNumber + 2, specNumber + 2);
}
}
}
} else {
return;
}
}
/**
* Plots the current spectrum displayed in the preview plot
*/
void ConvFit::plotCurrentPreview() {
if (!m_cfInputWS) {
return;
}
if (m_cfInputWS->getName().compare(m_previewPlotData->getName()) == 0) {
// Plot only the sample curve
const auto workspaceIndex = m_uiForm.spPlotSpectrum->value();
IndirectTab::plotSpectrum(
QString::fromStdString(m_previewPlotData->getName()), workspaceIndex,
workspaceIndex);
} else {
// Plot Sample, Fit and Diff curve
IndirectTab::plotSpectrum(
QString::fromStdString(m_previewPlotData->getName()), 0, 2);
}
}
/**
* Handles completion of the ConvolutionFitSequential algorithm.
*
* @param error True if the algorithm was stopped due to error, false otherwise
*/
void ConvFit::algorithmComplete(bool error) {
disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
SLOT(algorithmComplete(bool)));
if (error)
return;
const auto resultName = m_baseName.toStdString() + "_Result";
MatrixWorkspace_sptr resultWs =
AnalysisDataService::Instance().retrieveWS<MatrixWorkspace>(resultName);
// Name for GroupWorkspace
const auto groupName = m_baseName.toStdString() + "_Workspaces";
// Add Sample logs for ResolutionFiles
const auto resFile = m_uiForm.dsResInput->getCurrentDataName().toStdString();
addSampleLogsToWorkspace(resultName, "resolution_filename", resFile,
"String");
addSampleLogsToWorkspace(groupName, "resolution_filename", resFile, "String");
// Check if temperature is used and is valid
if (m_uiForm.ckTempCorrection->isChecked()) {
const QString temperature = m_uiForm.leTempCorrection->text();
double temp = 0.0;
if (temperature.toStdString().compare("") != 0) {
temp = temperature.toDouble();
}
if (temp != 0.0) {
// Add sample logs for temperature
const auto temperatureStr = temperature.toStdString();
addSampleLogsToWorkspace(resultName, "temperature_correction", "true",
"String");
addSampleLogsToWorkspace(groupName, "temperature_correction", "true",
"String");
addSampleLogsToWorkspace(resultName, "temperature_value", temperatureStr,
"Number");
addSampleLogsToWorkspace(resultName, "temperature_value", temperatureStr,
"Number");
}
}
m_batchAlgoRunner->executeBatchAsync();
updatePlot();
m_uiForm.pbSave->setEnabled(true);
m_uiForm.pbPlot->setEnabled(true);
}
/**
* Sets up and add an instance of the AddSampleLog algorithm to the batch
* algorithm runner
* @param workspaceName :: The name of the workspace to add the log to
* @param logName :: The title of the log input
* @param logText :: The information to match the title
* @param logType :: The type of information (String, Number)
*/
void ConvFit::addSampleLogsToWorkspace(const std::string &workspaceName,
const std::string &logName,
const std::string &logText,
const std::string &logType) {
auto addSampleLog = AlgorithmManager::Instance().create("AddSampleLog");
addSampleLog->setLogging(false);
addSampleLog->setProperty("Workspace", workspaceName);
addSampleLog->setProperty("LogName", logName);
addSampleLog->setProperty("LogText", logText);
addSampleLog->setProperty("LogType", logType);
m_batchAlgoRunner->addAlgorithm(addSampleLog);
}
/**
* Validates the user's inputs in the ConvFit tab.
* @return If the validation was successful
*/
bool ConvFit::validate() {
UserInputValidator uiv;
const QString fitType = fitTypeString();
if (fitType == "") {
uiv.addErrorMessage("No fit type defined");
}
uiv.checkDataSelectorIsValid("Sample", m_uiForm.dsSampleInput);
uiv.checkDataSelectorIsValid("Resolution", m_uiForm.dsResInput);
const auto range = std::make_pair(m_dblManager->value(m_properties["StartX"]),
m_dblManager->value(m_properties["EndX"]));
uiv.checkValidRange("Fitting Range", range);
// 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.");
if (m_uiForm.ckTempCorrection->isChecked()) {
if (m_uiForm.leTempCorrection->text().compare("") == 0) {
uiv.addErrorMessage("Temperature correction has been checked in the "
"interface, but no value has been given.");
}
}
const auto error = uiv.generateErrorMessage();
showMessageBox(error);
return error.isEmpty();
}
/**
* 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());
}
/**
* 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());
const int maxWsIndex =
static_cast<int>(m_cfInputWS->getNumberHistograms()) - 1;
m_uiForm.spPlotSpectrum->setMaximum(maxWsIndex);
m_uiForm.spPlotSpectrum->setMinimum(0);
m_uiForm.spPlotSpectrum->setValue(0);
m_uiForm.spSpectraMin->setMaximum(maxWsIndex);
m_uiForm.spSpectraMin->setMinimum(0);
m_uiForm.spSpectraMax->setMaximum(maxWsIndex);
m_uiForm.spSpectraMax->setMinimum(0);
m_uiForm.spSpectraMax->setValue(maxWsIndex);
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->setLogging(false);
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();
}
}
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();
}
}
/**
* 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
* |
* +- InelasticDiffRotDisCircle(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());
}
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);
// 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);
}
// ------------------------------------------------------------
// --- 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();
if (fitTypeIndex > 0) {
size_t subIndex = 0;
auto product = boost::dynamic_pointer_cast<CompositeFunction>(
FunctionFactory::Instance().createFunction("ProductFunction"));
if (useTempCorrection) {
createTemperatureCorrection(product);
}
// Add 1st Lorentzian
// if temperature not included then product is Lorentzian * 1
// create product function for temp * Lorentzian
std::string functionName = m_uiForm.cbFitType->currentText().toStdString();
if (fitTypeIndex == 1 || fitTypeIndex == 2) {
functionName = "Lorentzian";
}
func = FunctionFactory::Instance().createFunction(functionName);
subIndex = product->addFunction(func);
index = model->addFunction(product);
prefix1 = createParName(index, subIndex);
populateFunction(func, model, m_properties["FitFunction1"], prefix1, false);
// 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);
}
func = FunctionFactory::Instance().createFunction(functionName);
subIndex = product->addFunction(func);
index = model->addFunction(product);
prefix2 = createParName(index, subIndex);
populateFunction(func, model, m_properties["FitFunction2"], 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);
}
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();
}
/**
* 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;
}
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) == NULL ||
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;
}
inst = AnalysisDataService::Instance()
.retrieveWS<MatrixWorkspace>(workspaceName)
->getInstrument();
}
if (inst->getComponentByName(analyser) != NULL) {
resolution = inst->getComponentByName(analyser)
->getNumberParameter("resolution")[0];
} else {
resolution = inst->getNumberParameter("resolution")[0];
}
} catch (Mantid::Kernel::Exception::NotFoundError &e) {
UNUSED_ARG(e);
g_log.warning("Could not load instrument resolution from parameter file");
resolution = 0.0;
}
return resolution;
}
/**
* Initialises the property values for any of the fit type
* @param propName The name of the property group
* @return The populated 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);
}
fitTypeGroup->addSubProperty(m_properties[paramName]);
}
return fitTypeGroup;
}
/**
* 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 sub-properties 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 != 0.0) {
if (func->hasAttribute(propName))
func->setAttributeValue(propName, propValue);
else
func->setParameter(propName, propValue);
}
}
}
}
/**
* 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 don't take
* workspace naming into account.
*
* @returns the generated QString.
*/
QString ConvFit::fitTypeString() const {
QString fitType("");
if (m_blnManager->value(m_properties["UseDeltaFunc"]))
fitType += "Delta";
fitType += m_fitStrings.at(m_uiForm.cbFitType->currentIndex());
return fitType;
}
/**
* 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 don't 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";
if (m_blnManager->value(m_properties["UseFABADA"])) {
minimizer = "FABADA";
int chainLength = static_cast<int>(
m_dblManager->value(m_properties["FABADAChainLength"]));
minimizer += ",ChainLength=" + QString::number(chainLength);
double convergenceCriteria =
m_dblManager->value(m_properties["FABADAConvergenceCriteria"]);
minimizer += ",ConvergenceCriteria=" + QString::number(convergenceCriteria);
double jumpAcceptanceRate =
m_dblManager->value(m_properties["FABADAJumpAcceptanceRate"]);
minimizer += ",JumpAcceptanceRate=" + QString::number(jumpAcceptanceRate);
minimizer += ",PDF=" + outputName + "_PDF";
if (m_blnManager->value(m_properties["OutputFABADAChain"]))
minimizer += ",Chains=" + outputName + "_Chain";
}
return minimizer;
}
/**
* 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) {
auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
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);