From b45b6db17aa3ccf58b7fc741f64213c1eac24e0a Mon Sep 17 00:00:00 2001
From: Matthew Andrew <matthew.andrew@tessella.com>
Date: Mon, 20 Jan 2020 16:44:40 +0000
Subject: [PATCH] Updated temperature function model Re #26881
---
.../Common/ConvolutionFunctionModel.h | 5 +-
.../common/src/ConvolutionFunctionModel.cpp | 165 ++++++++----------
.../test/ConvolutionFunctionModelTest.h | 54 ++++--
3 files changed, 121 insertions(+), 103 deletions(-)
diff --git a/qt/widgets/common/inc/MantidQtWidgets/Common/ConvolutionFunctionModel.h b/qt/widgets/common/inc/MantidQtWidgets/Common/ConvolutionFunctionModel.h
index 21f7788b9ae..3ffd339a488 100644
--- a/qt/widgets/common/inc/MantidQtWidgets/Common/ConvolutionFunctionModel.h
+++ b/qt/widgets/common/inc/MantidQtWidgets/Common/ConvolutionFunctionModel.h
@@ -49,7 +49,10 @@ public:
private:
void findComponentPrefixes();
- void findConvolutionPrefixes(const IFunction_sptr &fun);
+ // void findConvolutionPrefixes(const IFunction_sptr &fun);
+ void iterateThroughFunction(IFunction *func,
+ const QString &prefix);
+ void setPrefix(IFunction *func, const QString &prefix);
CompositeFunction_sptr createInnerFunction(std::string peaksFunction,
bool hasDeltaFunction,
bool isQDependent, double q,
diff --git a/qt/widgets/common/src/ConvolutionFunctionModel.cpp b/qt/widgets/common/src/ConvolutionFunctionModel.cpp
index f5a0d1f378d..1754c2841f1 100644
--- a/qt/widgets/common/src/ConvolutionFunctionModel.cpp
+++ b/qt/widgets/common/src/ConvolutionFunctionModel.cpp
@@ -24,25 +24,28 @@ using namespace Mantid::API;
namespace {
-bool isConvolution(const IFunction_sptr &fun) {
- return fun->name() == "Convolution";
-}
+bool isConvolution(const IFunction *fun) { return fun->name() == "Convolution"; }
-bool isResolution(const IFunction_sptr &fun) {
- return fun->name() == "Resolution";
-}
+bool isResolution(const IFunction *fun) { return fun->name() == "Resolution"; }
-bool isDeltaFunction(const IFunction_sptr &fun) {
+bool isDeltaFunction(const IFunction *fun) {
return fun->name() == "DeltaFunction";
}
-bool isProductFunction(const IFunction_sptr &fun) {
- return fun->name() == "ProductFunction";
+bool isTempFunction(const IFunction *fun) {
+ return fun->name() == "UserFunction";
}
-bool isBackground(const IFunction_sptr &fun) {
+bool isBackground(const IFunction *fun) {
return static_cast<bool>(
- boost::dynamic_pointer_cast<const IBackgroundFunction>(fun));
+ dynamic_cast<const IBackgroundFunction*>(fun));
+}
+
+bool isPeakFunction(const IFunction *fun) {
+ if(dynamic_cast<const CompositeFunction*>(fun)){
+ return false;
+ }
+ return true;
}
} // namespace
@@ -81,17 +84,17 @@ void ConvolutionFunctionModel::setModel(
for (int i = 0; i < nf; ++i) {
CompositeFunction_sptr domainFunction;
auto qValue = qValues.empty() ? 0.0 : qValues[i];
- domainFunction = createInnerFunction(peaks, hasDeltaFunction, isQDependent,
- qValue, hasTempCorrection);
+ auto innerFunction = createInnerFunction(
+ peaks, hasDeltaFunction, isQDependent, qValue, hasTempCorrection);
auto workspace =
resolutionWorkspaces.empty() ? "" : resolutionWorkspaces[i].first;
auto workspaceIndex =
resolutionWorkspaces.empty() ? 0 : resolutionWorkspaces[i].second;
auto resolutionFunction =
createResolutionFunction(workspace, workspaceIndex);
- domainFunction =
- createConvolutionFunction(resolutionFunction, domainFunction);
- domainFunction = addBackground(domainFunction, background);
+ auto convolutionFunction =
+ createConvolutionFunction(resolutionFunction, innerFunction);
+ domainFunction = addBackground(convolutionFunction, background);
fitFunction->addFunction(domainFunction);
fitFunction->setDomainIndex(i, i);
@@ -142,13 +145,23 @@ CompositeFunction_sptr ConvolutionFunctionModel::createInnerFunction(
innerFunction->setAttribute("Q", attr);
}
}
+
+ if (hasTempCorrection) {
+ innerFunction = addTempCorrection(innerFunction);
+ }
+
if (hasDeltaFunction) {
auto deltaFunction =
FunctionFactory::Instance().createFunction("DeltaFunction");
- innerFunction->addFunction(deltaFunction);
- }
- if (hasTempCorrection) {
- innerFunction = addTempCorrection(innerFunction);
+ if (!hasTempCorrection) {
+ innerFunction->addFunction(deltaFunction);
+ } else {
+ CompositeFunction_sptr innerFunctionNew =
+ boost::make_shared<CompositeFunction>();
+ innerFunctionNew->addFunction(deltaFunction);
+ innerFunctionNew->addFunction(innerFunction);
+ return innerFunctionNew;
+ }
}
return innerFunction;
@@ -208,92 +221,62 @@ void ConvolutionFunctionModel::findComponentPrefixes() {
m_convolutionPrefix.reset();
m_deltaFunctionPrefix.reset();
m_tempFunctionPrefix.reset();
- m_peakPrefixes.reset();
+ m_peakPrefixes = QStringList();
m_resolutionWorkspace.clear();
m_resolutionWorkspaceIndex = 0;
+
auto function = getCurrentFunction();
- if (!function)
+ if(!function)
return;
- if (function->nFunctions() == 0) {
- if (!isConvolution(function)) {
- throw std::runtime_error("Model doesn't contain a convolution.");
- }
- m_convolutionPrefix = "";
- return;
- }
- if (isConvolution(function)) {
- m_convolutionPrefix = "";
- findConvolutionPrefixes(function);
- return;
- }
- for (size_t i = 0; i < function->nFunctions(); ++i) {
- auto const fun = function->getFunction(i);
- if (isBackground(fun)) {
- if (m_backgroundPrefix) {
- throw std::runtime_error("Model cannot have more than one background.");
- }
- m_backgroundPrefix = QString("f%1.").arg(i);
- } else if (isConvolution(fun)) {
- if (m_convolutionPrefix) {
- throw std::runtime_error(
- "Model cannot have more than one convolution.");
- }
- m_convolutionPrefix = QString("f%1.").arg(i);
- findConvolutionPrefixes(fun);
- }
+ iterateThroughFunction(function.get(), QString());
+
+ if (m_peakPrefixes->isEmpty()) {
+ m_peakPrefixes.reset();
}
if (!m_convolutionPrefix) {
throw std::runtime_error("Model doesn't contain a convolution.");
}
}
-void ConvolutionFunctionModel::findConvolutionPrefixes(
- const IFunction_sptr &fun) {
- auto const nf = fun->nFunctions();
- if (nf == 0)
+void ConvolutionFunctionModel::iterateThroughFunction(IFunction *func,
+ const QString &prefix) {
+ auto numberOfSubFunction = func->nFunctions();
+
+ setPrefix(func, prefix);
+ if (numberOfSubFunction == 0) {
return;
- auto const resolution = fun->getFunction(0);
- if (!isResolution(resolution)) {
- throw std::runtime_error(
- "Model's resolution function must have type Resolution.");
}
- m_resolutionWorkspace = resolution->getAttribute("Workspace").asString();
- m_resolutionWorkspaceIndex =
- resolution->getAttribute("WorkspaceIndex").asInt();
- if (nf == 1)
- return;
- auto model = fun->getFunction(1);
- QString convolutionPrefix = "f1.";
- if (isProductFunction(model)) {
- model = model->getFunction(1);
- convolutionPrefix = "f1.f1.";
- m_tempFunctionPrefix = *m_convolutionPrefix + "f1.f0.";
+ for (size_t k = 0; k < numberOfSubFunction; ++k) {
+ iterateThroughFunction(func->getFunction(k).get(),
+ prefix + QString("f%1.").arg(k));
}
- auto const nm = model->nFunctions();
- if (nm == 0) {
- auto const prefix = *m_convolutionPrefix + convolutionPrefix;
- if (isDeltaFunction(model)) {
- m_deltaFunctionPrefix = prefix;
- } else {
- m_peakPrefixes = QStringList(prefix);
- }
- } else {
- m_peakPrefixes = QStringList();
- for (size_t j = 0; j < model->nFunctions(); ++j) {
- auto const prefix =
- *m_convolutionPrefix + convolutionPrefix + QString("f%1.").arg(j);
- if (isDeltaFunction(model->getFunction(j))) {
- m_deltaFunctionPrefix = prefix;
- } else {
- m_peakPrefixes->append(prefix);
- }
+}
+
+void ConvolutionFunctionModel::setPrefix(IFunction *func,
+ const QString &prefix) {
+ if (isBackground(func)) {
+ if (m_backgroundPrefix) {
+ throw std::runtime_error("Model cannot have more than one background.");
}
- if (m_peakPrefixes->isEmpty()) {
- m_peakPrefixes.reset();
+ m_backgroundPrefix = prefix;
+ } else if (isConvolution(func)) {
+ if (func->nFunctions() != 0 && func->getFunction(0)->name() != "Resolution") {
+ throw std::runtime_error(
+ "Model's resolution function must have type Resolution.");
+ } else if (func->nFunctions() == 0) {
+ m_resolutionWorkspace = "";
+ m_resolutionWorkspaceIndex = 0;
}
- }
- if (!m_convolutionPrefix) {
- throw std::runtime_error("Model doesn't contain a convolution.");
+ m_convolutionPrefix = prefix;
+ } else if (isDeltaFunction(func)) {
+ m_deltaFunctionPrefix = prefix;
+ } else if (isTempFunction(func)) {
+ m_tempFunctionPrefix = prefix;
+ } else if (isResolution(func)) {
+ m_resolutionWorkspace = func->getAttribute("Workspace").asString();
+ m_resolutionWorkspaceIndex = func->getAttribute("WorkspaceIndex").asInt();
+ } else if (isPeakFunction(func)) {
+ m_peakPrefixes->append(prefix);
}
}
diff --git a/qt/widgets/common/test/ConvolutionFunctionModelTest.h b/qt/widgets/common/test/ConvolutionFunctionModelTest.h
index 5022c152da5..73558d05631 100644
--- a/qt/widgets/common/test/ConvolutionFunctionModelTest.h
+++ b/qt/widgets/common/test/ConvolutionFunctionModelTest.h
@@ -31,6 +31,11 @@ public:
TS_ASSERT(!model.getFitFunction());
}
+ void test_clear() {
+ ConvolutionFunctionModel model;
+ model.clear();
+ }
+
void test_no_convolution() {
ConvolutionFunctionModel model;
TS_ASSERT_THROWS_EQUALS(
@@ -92,7 +97,7 @@ public:
ConvolutionFunctionModel model;
TS_ASSERT_THROWS_NOTHING(
model.setFunctionString("name=LinearBackground;(composite=Convolution;"
- "name=Resolution;name=Gaussian)"));
+ "name=Resolution;name=Lorentzian)"));
TS_ASSERT_EQUALS(model.backgroundPrefix()->toStdString(), "f0.");
TS_ASSERT_EQUALS(model.convolutionPrefix()->toStdString(), "f1.");
TS_ASSERT_EQUALS(model.resolutionWorkspace(), "");
@@ -399,21 +404,21 @@ public:
"composite=MultiDomainFunction,NumDeriv=true;(composite="
"CompositeFunction,NumDeriv=false,$domains=i;name=FlatBackground,A0=0;("
"composite=Convolution,FixResolution=true,NumDeriv=true;name="
- "Resolution,Workspace=abc,WorkspaceIndex=1,X=(),Y=();(composite="
- "ProductFunction,NumDeriv=false;name=UserFunction,Formula=x*11.606/"
- "Temp/(1-exp( "
+ "Resolution,Workspace=abc,WorkspaceIndex=1,X=(),Y=();(name="
+ "DeltaFunction,Height=1,Centre=0;(composite=ProductFunction,NumDeriv="
+ "false;name=UserFunction,Formula=x*11.606/Temp/(1-exp( "
"-(x*11.606/"
"Temp))),Temp=100,ties=(Temp=100);(name=Lorentzian,Amplitude=1,"
- "PeakCentre=0,FWHM=0;name=Lorentzian,Amplitude=1,PeakCentre=0,FWHM=0;"
- "name=DeltaFunction,Height=1,Centre=0))));(composite=CompositeFunction,"
- "NumDeriv=false,$domains=i;name=FlatBackground,A0=0;(composite="
- "Convolution,FixResolution=true,NumDeriv=true;name=Resolution,"
- "Workspace=abc,WorkspaceIndex=2,X=(),Y=();(composite=ProductFunction,"
+ "PeakCentre=0,FWHM=0;name=Lorentzian,Amplitude=1,PeakCentre=0,FWHM=0)))"
+ "));(composite=CompositeFunction,NumDeriv=false,$domains=i;name="
+ "FlatBackground,A0=0;(composite=Convolution,FixResolution=true,"
+ "NumDeriv=true;name=Resolution,Workspace=abc,WorkspaceIndex=2,X=(),Y=()"
+ ";(name=DeltaFunction,Height=1,Centre=0;(composite=ProductFunction,"
"NumDeriv=false;name=UserFunction,Formula=x*11.606/Temp/(1-exp( "
"-(x*11.606/"
"Temp))),Temp=100,ties=(Temp=100);(name=Lorentzian,Amplitude=1,"
- "PeakCentre=0,FWHM=0;name=Lorentzian,Amplitude=1,PeakCentre=0,FWHM=0;"
- "name=DeltaFunction,Height=1,Centre=0))))");
+ "PeakCentre=0,FWHM=0;name=Lorentzian,Amplitude=1,PeakCentre=0,FWHM=0)))"
+ "))");
}
void test_component_prefixes_set_correctly_without_temp_correction() {
@@ -521,6 +526,33 @@ public:
TS_ASSERT_EQUALS(model.tempFunctionPrefix().value().toStdString(),
"f1.f1.f0.");
}
+
+ void test_component_prefixes_if_temp_and_delta_set() {
+ auto algo = FrameworkManager::Instance().createAlgorithm("CreateWorkspace");
+ algo->initialize();
+ algo->setPropertyValue("DataX", "1,2,3");
+ algo->setPropertyValue("DataY", "1,2,3");
+ algo->setPropertyValue("OutputWorkspace", "abc");
+ algo->execute();
+ ConvolutionFunctionModel model;
+ model.setNumberDomains(2);
+ auto pair1 = std::make_pair<std::string, int>("abc", 1);
+ auto pair2 = std::make_pair<std::string, int>("abc", 2);
+ auto fitResolutions = std::vector<std::pair<std::string, int>>();
+ fitResolutions.emplace_back(pair1);
+ fitResolutions.emplace_back(pair2);
+
+ model.setModel("name=FlatBackground", fitResolutions, "name=Lorentzian",
+ true, std::vector<double>(), false, true);
+ TS_ASSERT_EQUALS(model.backgroundPrefix().value().toStdString(), "f0.");
+ TS_ASSERT_EQUALS(model.convolutionPrefix().value().toStdString(), "f1.");
+ TS_ASSERT_EQUALS(model.peakPrefixes().value()[0].toStdString(),
+ "f1.f1.f1.f1.");
+ TS_ASSERT_EQUALS(model.tempFunctionPrefix().value().toStdString(),
+ "f1.f1.f1.f0.");
+ TS_ASSERT_EQUALS(model.deltaFunctionPrefix().value().toStdString(),
+ "f1.f1.f0.");
+ }
};
#endif // MANTIDWIDGETS_CONVOLUTIONFUNCTIONMODELTEST_H_
--
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