From 95f51eabbdb05cee6ddc44d8d07a169c10558cec Mon Sep 17 00:00:00 2001
From: Roman Tolchenov <roman.tolchenov@stfc.ac.uk>
Date: Thu, 1 Dec 2016 12:59:43 +0000
Subject: [PATCH] Re #6391. Added PeakRadius to other algorithms, Fixed tests.
---
Framework/CurveFitting/src/Algorithms/Fit.cpp | 47 +++----------------
.../src/Algorithms/PlotPeakByLogValue.cpp | 9 ++++
.../CurveFitting/src/IFittingAlgorithm.cpp | 17 +++++++
.../src/ConvolutionFitSequential.cpp | 10 ++++
MantidPlot/src/ConfigDialog.cpp | 17 -------
MantidPlot/src/ConfigDialog.h | 1 -
.../MantidQtMantidWidgets/FitOptionsBrowser.h | 2 +
.../MantidWidgets/src/FitOptionsBrowser.cpp | 10 ++++
.../tests/analysis/ISISIndirectInelastic.py | 1 +
.../ConvolutionFitSequential-v1.rst | 4 +-
.../algorithms/TOSCABankCorrection-v1.rst | 4 +-
11 files changed, 60 insertions(+), 62 deletions(-)
diff --git a/Framework/CurveFitting/src/Algorithms/Fit.cpp b/Framework/CurveFitting/src/Algorithms/Fit.cpp
index df0821fab6e..d36909885d9 100644
--- a/Framework/CurveFitting/src/Algorithms/Fit.cpp
+++ b/Framework/CurveFitting/src/Algorithms/Fit.cpp
@@ -76,14 +76,6 @@ void Fit::initConcrete() {
"CostFunction", "Least squares", costFuncValidator,
"The cost function to be used for the fit, default is Least squares",
Kernel::Direction::InOut);
- declareProperty("PeakRadius", 0,
- "A value of the peak radius the peak functions should use. A "
- "peak radius defines an interval on the x axis around the "
- "centre of the peak where its values are calculated. Values "
- "outside the interval are not calculated and assumed zeros."
- "Numerically the radius is a whole number of peak widths "
- "(FWHM) that fit into the interval on each side from the "
- "centre. The default value of 0 means the whole x axis.");
declareProperty(
"CreateOutput", false,
"Set to true to create output workspaces with the results of the fit"
@@ -143,41 +135,16 @@ void Fit::execConcrete() {
m_function->addConstraints(contstraints);
}
- // prepare the function for a fit
- m_function->setUpForFit();
+ auto costFunc = getCostFunctionProperty();
- API::FunctionDomain_sptr domain;
- API::FunctionValues_sptr values;
- m_domainCreator->createDomain(domain, values);
-
- // Set peak radius to the values which will be passed to
- // all IPeakFunctions
- int peakRadius = getProperty("PeakRadius");
- if (auto d1d = dynamic_cast<API::FunctionDomain1D *>(domain.get())) {
- if (peakRadius != 0) {
- d1d->setPeakRadius(peakRadius);
- }
- }
-
- // do something with the function which may depend on workspace
- m_domainCreator->initFunction(m_function);
+ // Try to retrieve optional properties
+ int intMaxIterations = getProperty("MaxIterations");
+ const size_t maxIterations = static_cast<size_t>(intMaxIterations);
// get the minimizer
std::string minimizerName = getPropertyValue("Minimizer");
API::IFuncMinimizer_sptr minimizer =
API::FuncMinimizerFactory::Instance().createMinimizer(minimizerName);
-
- // Try to retrieve optional properties
- int intMaxIterations = getProperty("MaxIterations");
- const size_t maxIterations = static_cast<size_t>(intMaxIterations);
-
- // get the cost function which must be a CostFuncFitting
- boost::shared_ptr<CostFunctions::CostFuncFitting> costFunc =
- boost::dynamic_pointer_cast<CostFunctions::CostFuncFitting>(
- API::CostFunctionFactory::Instance().create(
- getPropertyValue("CostFunction")));
-
- costFunc->setFittingFunction(m_function, domain, values);
minimizer->initialize(costFunc, maxIterations);
const int64_t nsteps = maxIterations * m_function->estimateNoProgressCalls();
@@ -223,7 +190,7 @@ void Fit::execConcrete() {
setPropertyValue("OutputStatus", errorString);
// degrees of freedom
- size_t dof = domain->size() - costFunc->nParams();
+ size_t dof = costFunc->getDomain()->size() - costFunc->nParams();
if (dof == 0)
dof = 1;
double rawcostfuncval = minimizer->costFunctionVal();
@@ -374,8 +341,8 @@ void Fit::execConcrete() {
}
m_domainCreator->separateCompositeMembersInOutput(unrollComposites,
convolveMembers);
- m_domainCreator->createOutputWorkspace(baseName, m_function, domain,
- values);
+ m_domainCreator->createOutputWorkspace(baseName, m_function, costFunc->getDomain(),
+ costFunc->getValues());
}
}
diff --git a/Framework/CurveFitting/src/Algorithms/PlotPeakByLogValue.cpp b/Framework/CurveFitting/src/Algorithms/PlotPeakByLogValue.cpp
index 415298121a8..1d031da05b1 100644
--- a/Framework/CurveFitting/src/Algorithms/PlotPeakByLogValue.cpp
+++ b/Framework/CurveFitting/src/Algorithms/PlotPeakByLogValue.cpp
@@ -114,6 +114,14 @@ void PlotPeakByLogValue::init() {
declareProperty("MaxIterations", 500,
"Stop after this number of iterations if a good fit is not "
"found");
+ declareProperty("PeakRadius", 0,
+ "A value of the peak radius the peak functions should use. A "
+ "peak radius defines an interval on the x axis around the "
+ "centre of the peak where its values are calculated. Values "
+ "outside the interval are not calculated and assumed zeros."
+ "Numerically the radius is a whole number of peak widths "
+ "(FWHM) that fit into the interval on each side from the "
+ "centre. The default value of 0 means the whole x axis.");
declareProperty("CreateOutput", false, "Set to true to create output "
"workspaces with the results of the "
@@ -292,6 +300,7 @@ void PlotPeakByLogValue::exec() {
fit->setPropertyValue("CostFunction", getPropertyValue("CostFunction"));
fit->setPropertyValue("MaxIterations",
getPropertyValue("MaxIterations"));
+ fit->setPropertyValue("PeakRadius", getPropertyValue("PeakRadius"));
fit->setProperty("CalcErrors", true);
fit->setProperty("CreateOutput", createFitOutput);
if (!histogramFit) {
diff --git a/Framework/CurveFitting/src/IFittingAlgorithm.cpp b/Framework/CurveFitting/src/IFittingAlgorithm.cpp
index 60190da0a70..8125ea664c1 100644
--- a/Framework/CurveFitting/src/IFittingAlgorithm.cpp
+++ b/Framework/CurveFitting/src/IFittingAlgorithm.cpp
@@ -93,6 +93,14 @@ void IFittingAlgorithm::init() {
"centre of each bin. If it is \"Histogram\" then function is "
"integrated within the bin and the integrals returned.",
Kernel::Direction::Input);
+ declareProperty("PeakRadius", 0,
+ "A value of the peak radius the peak functions should use. A "
+ "peak radius defines an interval on the x axis around the "
+ "centre of the peak where its values are calculated. Values "
+ "outside the interval are not calculated and assumed zeros."
+ "Numerically the radius is a whole number of peak widths "
+ "(FWHM) that fit into the interval on each side from the "
+ "centre. The default value of 0 means the whole x axis.");
initConcrete();
}
@@ -300,6 +308,15 @@ IFittingAlgorithm::getCostFunctionProperty() const {
API::FunctionValues_sptr values;
m_domainCreator->createDomain(domain, values);
+ // Set peak radius to the values which will be passed to
+ // all IPeakFunctions
+ int peakRadius = getProperty("PeakRadius");
+ if (auto d1d = dynamic_cast<API::FunctionDomain1D *>(domain.get())) {
+ if (peakRadius != 0) {
+ d1d->setPeakRadius(peakRadius);
+ }
+ }
+
// Do something with the function which may depend on workspace.
m_domainCreator->initFunction(m_function);
diff --git a/Framework/WorkflowAlgorithms/src/ConvolutionFitSequential.cpp b/Framework/WorkflowAlgorithms/src/ConvolutionFitSequential.cpp
index 7e05ad35f57..93801abbccf 100644
--- a/Framework/WorkflowAlgorithms/src/ConvolutionFitSequential.cpp
+++ b/Framework/WorkflowAlgorithms/src/ConvolutionFitSequential.cpp
@@ -109,6 +109,14 @@ void ConvolutionFitSequential::init() {
declareProperty("MaxIterations", 500, boundedV,
"The maximum number of iterations permitted",
Direction::Input);
+ declareProperty("PeakRadius", 0,
+ "A value of the peak radius the peak functions should use. A "
+ "peak radius defines an interval on the x axis around the "
+ "centre of the peak where its values are calculated. Values "
+ "outside the interval are not calculated and assumed zeros."
+ "Numerically the radius is a whole number of peak widths "
+ "(FWHM) that fit into the interval on each side from the "
+ "centre. The default value of 0 means the whole x axis.");
declareProperty(make_unique<WorkspaceProperty<>>("OutputWorkspace", "",
Direction::Output),
@@ -131,6 +139,7 @@ void ConvolutionFitSequential::exec() {
const bool convolve = getProperty("Convolve");
const int maxIter = getProperty("MaxIterations");
const std::string minimizer = getProperty("Minimizer");
+ const int peakRadius = getProperty("PeakRadius");
// Inspect function to obtain fit Type and background
const auto functionValues = findValuesFromFunction(function);
@@ -207,6 +216,7 @@ void ConvolutionFitSequential::exec() {
plotPeaks->setProperty("MaxIterations", maxIter);
plotPeaks->setProperty("Minimizer", minimizer);
plotPeaks->setProperty("PassWSIndexToFunction", passIndex);
+ plotPeaks->setProperty("PeakRadius", peakRadius);
plotPeaks->executeAsChildAlg();
ITableWorkspace_sptr outputWs = plotPeaks->getProperty("OutputWorkspace");
diff --git a/MantidPlot/src/ConfigDialog.cpp b/MantidPlot/src/ConfigDialog.cpp
index 032912b7ef8..f30837b4dd2 100644
--- a/MantidPlot/src/ConfigDialog.cpp
+++ b/MantidPlot/src/ConfigDialog.cpp
@@ -1586,11 +1586,6 @@ void ConfigDialog::initCurveFittingTab() {
findPeaksTolerance->setMaximum(1000000);
grid->addWidget(findPeaksTolerance, 4, 1);
- grid->addWidget(new QLabel(tr("Peak Radius (in FWHM)")), 5, 0);
- peakRadius = new QSpinBox();
- peakRadius->setMaximum(std::numeric_limits<int>::max());
- grid->addWidget(peakRadius, 5, 1);
-
grid->addWidget(new QLabel(tr("Double property decimals")), 6, 0);
decimals = new QSpinBox();
grid->addWidget(decimals, 6, 1);
@@ -1675,15 +1670,6 @@ void ConfigDialog::initCurveFittingTab() {
findPeaksTolerance->setValue(4);
}
- setting = QString::fromStdString(
- Mantid::Kernel::ConfigService::Instance().getString(
- "curvefitting.peakRadius"));
- if (!setting.isEmpty()) {
- peakRadius->setValue(setting.toInt());
- } else {
- peakRadius->setValue(5);
- }
-
decimals->setValue(app->mantidUI->fitFunctionBrowser()->getDecimals());
}
@@ -2806,9 +2792,6 @@ void ConfigDialog::updateCurveFitSettings() {
setting = QString::number(findPeaksTolerance->value()).toStdString();
cfgSvc.setString("curvefitting.findPeaksTolerance", setting);
- setting = QString::number(peakRadius->value()).toStdString();
- cfgSvc.setString("curvefitting.peakRadius", setting);
-
app->mantidUI->fitFunctionBrowser()->setDecimals(decimals->value());
}
diff --git a/MantidPlot/src/ConfigDialog.h b/MantidPlot/src/ConfigDialog.h
index cc14cf626f2..e795145e2ac 100644
--- a/MantidPlot/src/ConfigDialog.h
+++ b/MantidPlot/src/ConfigDialog.h
@@ -219,7 +219,6 @@ private:
QLineEdit *functionArguments;
QComboBox *defaultPeakShape;
QSpinBox *findPeaksFWHM, *findPeaksTolerance;
- QSpinBox *peakRadius;
QSpinBox *decimals;
/// mantid options page
QWidget *mantidOptionsPage;
diff --git a/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/FitOptionsBrowser.h b/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/FitOptionsBrowser.h
index 0ca9c6f4975..952c7bee461 100644
--- a/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/FitOptionsBrowser.h
+++ b/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/FitOptionsBrowser.h
@@ -135,6 +135,8 @@ private:
QtProperty *m_maxIterations;
/// EvaluationType property
QtProperty *m_evaluationType;
+ /// Peak radius property
+ QtProperty *m_peakRadius;
// Fit properties
/// Output property
diff --git a/MantidQt/MantidWidgets/src/FitOptionsBrowser.cpp b/MantidQt/MantidWidgets/src/FitOptionsBrowser.cpp
index 1ed2d41fbd2..f7c7ec0deb3 100644
--- a/MantidQt/MantidWidgets/src/FitOptionsBrowser.cpp
+++ b/MantidQt/MantidWidgets/src/FitOptionsBrowser.cpp
@@ -201,6 +201,16 @@ void FitOptionsBrowser::createCommonProperties() {
&FitOptionsBrowser::getStringEnumProperty,
&FitOptionsBrowser::setStringEnumProperty);
}
+ // Create PeakRadius property
+ m_peakRadius = m_intManager->addProperty("Peak Radius");
+ {
+ m_intManager->setValue(m_peakRadius, 0);
+ m_intManager->setMinimum(m_peakRadius, 0);
+ m_browser->addProperty(m_peakRadius);
+ addProperty("PeakRadius", m_peakRadius,
+ &FitOptionsBrowser::getIntProperty,
+ &FitOptionsBrowser::setIntProperty);
+ }
}
void FitOptionsBrowser::createSimultaneousFitProperties() {
diff --git a/Testing/SystemTests/tests/analysis/ISISIndirectInelastic.py b/Testing/SystemTests/tests/analysis/ISISIndirectInelastic.py
index 7523cfc37ac..2c56de5abde 100644
--- a/Testing/SystemTests/tests/analysis/ISISIndirectInelastic.py
+++ b/Testing/SystemTests/tests/analysis/ISISIndirectInelastic.py
@@ -1024,6 +1024,7 @@ class ISISIndirectInelasticConvFit(ISISIndirectInelasticBase):
BackgroundType=self.bg,
SpecMin=self.spectra_min,
SpecMax=self.spectra_max,
+ PeakRadius=5,
OutputWorkspace='result')
def _validate_properties(self):
diff --git a/docs/source/algorithms/ConvolutionFitSequential-v1.rst b/docs/source/algorithms/ConvolutionFitSequential-v1.rst
index 615c0e177f8..d8d8018e11e 100644
--- a/docs/source/algorithms/ConvolutionFitSequential-v1.rst
+++ b/docs/source/algorithms/ConvolutionFitSequential-v1.rst
@@ -71,7 +71,7 @@ Output:
Result has 2 Spectra
- Amplitude 0: 4.293
+ Amplitude 0: 4.314
Amplitude 1: 4.179
Amplitude 2: 3.979
@@ -79,7 +79,7 @@ Output:
X axis at 1: 0.72917
X axis at 2: 0.92340
- Amplitude Err 0: 0.00465
+ Amplitude Err 0: 0.00460
Amplitude Err 1: 0.00464
Amplitude Err 2: 0.00504
diff --git a/docs/source/algorithms/TOSCABankCorrection-v1.rst b/docs/source/algorithms/TOSCABankCorrection-v1.rst
index 22fee78069a..21a1da9a677 100644
--- a/docs/source/algorithms/TOSCABankCorrection-v1.rst
+++ b/docs/source/algorithms/TOSCABankCorrection-v1.rst
@@ -77,7 +77,7 @@ Output:
.. testoutput:: ExTOSCABankCorrectionAutomatic
- Target peak centre: 1077
+ Target peak centre: 1080
**Example - Manual peak selection.**
@@ -95,6 +95,6 @@ Output:
.. testoutput:: ExTOSCABankCorrectionManual
- Target peak centre: 713
+ Target peak centre: 714
.. categories::
--
GitLab