diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
index 523902e710aa11b106ddebf042c8335822e31efd..cdef8cc89853767739b9286307f9748a175391ea 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
@@ -51,6 +51,7 @@ namespace IDA
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;
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
index d2f27472f1c6185200d5d8b795aa8772cba2322c..1359a51e922974b36ba5b1a16d501cfe76c0c8c9 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
@@ -85,7 +85,7 @@
</sizepolicy>
</property>
<property name="autoLoad" stdset="0">
- <bool>false</bool>
+ <bool>true</bool>
</property>
<property name="workspaceSuffixes" stdset="0">
<stringlist>
@@ -146,6 +146,11 @@
<string>Diffusion Sphere</string>
</property>
</item>
+ <item>
+ <property name="text">
+ <string>Diffusion Circle</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 2166afb5e50143d2421347142e5c7cf623817fcc..5631714a085ce96c8243c77d3bfdf8b4fd5ecefc 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
@@ -95,6 +95,7 @@ namespace IDA
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));
@@ -116,7 +117,7 @@ namespace IDA
// 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);
+ hwhmRangeSelector->setRange(-1.0, 1.0);
hwhmUpdateRS(0.02);
typeSelection(m_uiForm.cbFitType->currentIndex());
@@ -332,6 +333,10 @@ namespace IDA
* |
* +-- 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.
*
@@ -382,18 +387,9 @@ namespace IDA
conv->addFunction(func);
//add resolution file
- if (m_uiForm.dsResInput->isFileSelectorVisible())
- {
- std::string resfilename = m_uiForm.dsResInput->getFullFilePath().toStdString();
- IFunction::Attribute attr(resfilename);
- func->setAttribute("FileName", attr);
- }
- else
- {
- std::string resWorkspace = m_uiForm.dsResInput->getCurrentDataName().toStdString();
- IFunction::Attribute attr(resWorkspace);
- func->setAttribute("Workspace", attr);
- }
+ std::string resWorkspace = m_uiForm.dsResInput->getCurrentDataName().toStdString();
+ IFunction::Attribute attr(resWorkspace);
+ func->setAttribute("Workspace", attr);
// --------------------------------------------------------
// --- Composite / Convolution / Model / Delta Function ---
@@ -474,8 +470,6 @@ namespace IDA
// -------------------------------------------------------------
if(fitTypeIndex == 3)
{
- //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)
@@ -491,6 +485,26 @@ namespace IDA
populateFunction(func, model, m_properties["DiffSphere"], prefix2, false);
}
+ // ------------------------------------------------------------------------
+ // --- Composite / Convolution / Model / InelasticDiffRotDiscreteCircle ---
+ // ------------------------------------------------------------------------
+ if(fitTypeIndex == 4)
+ {
+ auto product = boost::dynamic_pointer_cast<CompositeFunction>(FunctionFactory::Instance().createFunction("ProductFunction"));
+
+ if(useTempCorrection)
+ {
+ createTemperatureCorrection(product);
+ }
+
+ func = FunctionFactory::Instance().createFunction("InelasticDiffRotDiscreteCircle");
+ 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);
@@ -614,6 +628,28 @@ namespace IDA
return diffSphereGroup;
}
+ QtProperty* ConvFit::createDiffRotDiscreteCircle(const QString & name)
+ {
+ QtProperty* diffRotDiscreteCircleGroup = m_grpManager->addProperty(name);
+
+ 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");
+
+ 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);
+
+ diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Intensity"]);
+ diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Radius"]);
+ diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Decay"]);
+ diffRotDiscreteCircleGroup->addSubProperty(m_properties[name+".Shift"]);
+
+ return diffRotDiscreteCircleGroup;
+ }
+
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
@@ -665,6 +701,8 @@ namespace IDA
fitType += "2L"; break;
case 3:
fitType += "DS"; break;
+ case 4:
+ fitType += "DC"; break;
}
return fitType;
@@ -699,6 +737,7 @@ namespace IDA
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");
@@ -720,6 +759,10 @@ namespace IDA
m_cfTree->addProperty(m_properties["DiffSphere"]);
hwhmRangeSelector->setVisible(false);
break;
+ case 4:
+ m_cfTree->addProperty(m_properties["DiffRotDiscreteCircle"]);
+ hwhmRangeSelector->setVisible(false);
+ break;
}
}
@@ -997,6 +1040,26 @@ namespace IDA
m_dblManager->setValue(m_properties["Diffusion Sphere.Shift"], parameters[pref+"Shift"]);
}
+ if ( fitTypeIndex == 4 )
+ {
+ // 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 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"]);
+ }
+
m_pythonExportWsName = "";
}