diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
index 97921431d007f84e30bfee9069fef5ed4261c2b0..523902e710aa11b106ddebf042c8335822e31efd 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.h
@@ -50,6 +50,7 @@ namespace IDA
boost::shared_ptr<Mantid::API::CompositeFunction> createFunction(bool tieCentres=false);
double getInstrumentResolution(std::string workspaceName);
QtProperty* createLorentzian(const QString &);
+ QtProperty* createDiffSphere(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 903d3702eecec710d9fbab6301aa6e0146eca24f..d2f27472f1c6185200d5d8b795aa8772cba2322c 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/Indirect/ConvFit.ui
@@ -141,6 +141,11 @@
<string>Two Lorentzians</string>
</property>
</item>
+ <item>
+ <property name="text">
+ <string>Diffusion Sphere</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 56fbf8531693c779d2364677204574fa333949a8..247a7875af74840915ca8ec5cdb5e6ff520b4fdd 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/Indirect/ConvFit.cpp
@@ -94,6 +94,7 @@ namespace IDA
m_properties["Lorentzian1"] = createLorentzian("Lorentzian 1");
m_properties["Lorentzian2"] = createLorentzian("Lorentzian 2");
+ m_properties["DiffSphere"] = createDiffSphere("Diffusion Sphere");
m_uiForm.leTempCorrection->setValidator(new QDoubleValidator(m_parentWidget));
@@ -425,7 +426,7 @@ namespace IDA
int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
// Add 1st Lorentzian
- if(fitTypeIndex > 0)
+ if(fitTypeIndex == 1 || fitTypeIndex == 2)
{
//if temperature not included then product is lorentzian * 1
//create product function for temp * lorentzian
@@ -464,6 +465,28 @@ namespace IDA
populateFunction(func, model, m_properties["Lorentzian2"], prefix2, false);
}
+ // ----------------------------------------------------
+ // --- Composite / Convolution / Model / DiffSphere ---
+ // ----------------------------------------------------
+ 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)
+ {
+ 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);
+ }
+
conv->addFunction(model);
comp->addFunction(conv);
@@ -547,20 +570,46 @@ namespace IDA
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");
+
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);
+
lorentzGroup->addSubProperty(m_properties[name+".Amplitude"]);
lorentzGroup->addSubProperty(m_properties[name+".PeakCentre"]);
lorentzGroup->addSubProperty(m_properties[name+".FWHM"]);
+
return lorentzGroup;
}
+ 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); */
+
+ diffSphereGroup->addSubProperty(m_properties[name+".Intensity"]);
+ diffSphereGroup->addSubProperty(m_properties[name+".Radius"]);
+ diffSphereGroup->addSubProperty(m_properties[name+".Diffusion"]);
+ /* diffSphereGroup->addSubProperty(m_properties[name+".Shift"]); */
+
+ return diffSphereGroup;
+ }
+
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
@@ -610,6 +659,8 @@ namespace IDA
fitType += "1L"; break;
case 2:
fitType += "2L"; break;
+ case 3:
+ fitType += "DS"; break;
}
return fitType;
@@ -643,6 +694,7 @@ namespace IDA
{
m_cfTree->removeProperty(m_properties["Lorentzian1"]);
m_cfTree->removeProperty(m_properties["Lorentzian2"]);
+ m_cfTree->removeProperty(m_properties["DiffSphere"]);
auto hwhmRangeSelector = m_uiForm.ppPlot->getRangeSelector("ConvFitHWHM");
@@ -660,6 +712,10 @@ namespace IDA
m_cfTree->addProperty(m_properties["Lorentzian2"]);
hwhmRangeSelector->setVisible(true);
break;
+ case 3:
+ m_cfTree->addProperty(m_properties["DiffSphere"]);
+ hwhmRangeSelector->setVisible(false);
+ break;
}
}
@@ -853,7 +909,7 @@ namespace IDA
m_dblManager->setValue(m_properties["BGA0"], parameters["f0.A0"]);
m_dblManager->setValue(m_properties["BGA1"], parameters["f0.A1"]);
- int noLorentz = m_uiForm.cbFitType->currentIndex();
+ int fitTypeIndex = m_uiForm.cbFitType->currentIndex();
int funcIndex = 0;
int subIndex = 0;
@@ -866,7 +922,10 @@ namespace IDA
}
bool usingDeltaFunc = m_blnManager->value(m_properties["UseDeltaFunc"]);
- bool usingCompositeFunc = ((usingDeltaFunc && noLorentz > 0) || noLorentz > 1);
+
+ // If using a delta function with any fit type or using two Lorentzians
+ bool usingCompositeFunc = ((usingDeltaFunc && fitTypeIndex > 0) || fitTypeIndex == 2);
+
QString prefBase = "f1.f1.";
if ( usingDeltaFunc )
@@ -883,7 +942,7 @@ namespace IDA
funcIndex++;
}
- if ( noLorentz > 0 )
+ if ( fitTypeIndex == 1 || fitTypeIndex == 2 )
{
// One Lorentz
QString pref = prefBase;
@@ -903,7 +962,7 @@ namespace IDA
funcIndex++;
}
- if ( noLorentz > 1 )
+ if ( fitTypeIndex == 2 )
{
// Two Lorentz
QString pref = prefBase;
@@ -914,6 +973,26 @@ namespace IDA
m_dblManager->setValue(m_properties["Lorentzian 2.FWHM"], parameters[pref+"FWHM"]);
}
+ 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"]); */
+ }
+
m_pythonExportWsName = "";
}
diff --git a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
index 54e34ca44457893d7b7090a436bc0127c658a5c8..00f8e10573b9fb1160b44e5d65061c8c30861af7 100644
--- a/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
+++ b/Code/Mantid/scripts/Inelastic/IndirectDataAnalysis.py
@@ -48,7 +48,6 @@ def calculateEISF(params_table):
mtd[params_table].setCell(col_name, i, value)
mtd[params_table].setCell(error_col_name, i, error)
-##############################################################################
def confitSeq(inputWS, func, startX, endX, ftype, bgd, temperature=None, specMin=0, specMax=None, convolve=True, Plot='None', Save=False):
StartTime('ConvFit')
@@ -112,13 +111,6 @@ def confitSeq(inputWS, func, startX, endX, ftype, bgd, temperature=None, specMin
CopyLogs(InputWorkspace=wsname, OutputWorkspace=output_workspace + "_Workspaces")
- temp_correction = temperature is not None
- AddSampleLog(Workspace=wsname, LogName='temperature_correction',
- LogType='String', LogText=str(temp_correction))
- if temp_correction:
- AddSampleLog(Workspace=wsname, LogName='temperature_value',
- LogType='String', LogText=str(temperature))
-
RenameWorkspace(InputWorkspace=output_workspace,
OutputWorkspace=output_workspace + "_Parameters")
fit_workspaces = mtd[output_workspace + '_Workspaces'].getNames()
@@ -140,6 +132,7 @@ def confitSeq(inputWS, func, startX, endX, ftype, bgd, temperature=None, specMin
EndTime('ConvFit')
+
##############################################################################
# FuryFit
##############################################################################