diff --git a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
index 451b3fa2548b7a2b6e261497f9bc73f4c4445b5d..97d91e45612ce1d075261d1eda8b88bf8f1c8271 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
+++ b/Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvFit.h
@@ -49,6 +49,7 @@ namespace IDA
private:
boost::shared_ptr<Mantid::API::CompositeFunction> createFunction(bool tieCentres=false);
QtProperty* createLorentzian(const QString &);
+ Mantid::API::IFunction_sptr createTemperatureCorrection();
void populateFunction(Mantid::API::IFunction_sptr func, Mantid::API::IFunction_sptr comp, QtProperty* group, const std::string & pref, bool tie);
QString fitTypeString() const;
QString backgroundString() const;
diff --git a/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp b/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
index 6997295d0e699050a6fdb58b319bb002503bbf9b..5f75fb263900ee9400bae3ebdecd08b553f44061 100644
--- a/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
+++ b/Code/Mantid/MantidQt/CustomInterfaces/src/ConvFit.cpp
@@ -388,7 +388,7 @@ namespace IDA
// --- Composite / Linear Background ---
// -------------------------------------
func = Mantid::API::FunctionFactory::Instance().createFunction("LinearBackground");
- index = comp->addFunction(func);
+ comp->addFunction(func);
const int bgType = uiForm().confit_cbBackground->currentIndex(); // 0 = Fixed Flat, 1 = Fit Flat, 2 = Fit all
@@ -418,7 +418,7 @@ namespace IDA
// --- Composite / Convolution / Resolution ---
// --------------------------------------------
func = Mantid::API::FunctionFactory::Instance().createFunction("Resolution");
- index = conv->addFunction(func);
+ conv->addFunction(func);
std::string resfilename = uiForm().confit_resInput->getFirstFilename().toStdString();
Mantid::API::IFunction::Attribute attr(resfilename);
func->setAttribute("FileName", attr);
@@ -426,21 +426,26 @@ namespace IDA
// --------------------------------------------------------
// --- Composite / Convolution / Model / Delta Function ---
// --------------------------------------------------------
+ Mantid::API::CompositeFunction_sptr model( new Mantid::API::CompositeFunction );
+
+ bool useDeltaFunc = m_cfBlnMng->value(m_cfProp["UseDeltaFunc"]);
+
size_t subIndex = 0;
- if ( m_cfBlnMng->value(m_cfProp["UseDeltaFunc"]) )
+ if ( useDeltaFunc )
{
func = Mantid::API::FunctionFactory::Instance().createFunction("DeltaFunction");
- index = conv->addFunction(func);
+ index = model->addFunction(func);
- if ( /*tie ||*/ ! m_cfProp["DeltaHeight"]->subProperties().isEmpty() )
+ if ( !m_cfProp["DeltaHeight"]->subProperties().isEmpty() )
{
std::string parName = createParName(index, "Height");
- conv->tie(parName, m_cfProp["DeltaHeight"]->valueText().toStdString() );
+ model->tie(parName, m_cfProp["DeltaHeight"]->valueText().toStdString() );
+ }
+ else
+ {
+ func->setParameter("Height", m_cfProp["DeltaHeight"]->valueText().toDouble());
}
-
- else { func->setParameter("Height", m_cfProp["DeltaHeight"]->valueText().toDouble()); }
- subIndex++;
}
// ------------------------------------------------------------
@@ -451,18 +456,6 @@ namespace IDA
Mantid::API::IFunction_sptr tempFunc;
QString temperature = uiForm().confit_leTempCorrection->text();
bool useTempCorrection = (!temperature.isEmpty() && uiForm().confit_ckTempCorrection->isChecked());
-
- if(useTempCorrection)
- {
- //create user function for the exponential correction
- // (x*temp) / 1-exp(-(x*temp))
- tempFunc = Mantid::API::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)))";
- Mantid::API::IFunction::Attribute att(formula);
- tempFunc->setAttribute("Formula", att);
- tempFunc->setParameter("temp", temperature.toDouble());
- }
// -----------------------------------------------------
// --- Composite / Convolution / Model / Lorentzians ---
@@ -470,89 +463,85 @@ namespace IDA
std::string prefix1;
std::string prefix2;
- //create product function for temp * lorentzian
- //if temperature not included then product is lorentzian * 1
- auto product = boost::dynamic_pointer_cast<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("ProductFunction"));
- index = conv->addFunction(product);
+ int fitTypeIndex = uiForm().confit_cbFitType->currentIndex();
- switch ( uiForm().confit_cbFitType->currentIndex() )
+ // Add 1st Lorentzian
+ if(fitTypeIndex > 0)
{
- case 0: // No Lorentzians
-
- break;
-
- case 1: // 1 Lorentzian
-
- if(tempFunc)
+ //if temperature not included then product is lorentzian * 1
+ //create product function for temp * lorentzian
+ auto product = boost::dynamic_pointer_cast<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("ProductFunction"));
+
+ if(useTempCorrection)
{
- product->addFunction(tempFunc);
+ product->addFunction(createTemperatureCorrection());
}
func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
- index = product->addFunction(func);
-
- // If it's the first "sub" function of model, then it wont be nested inside Convolution ...
- if( subIndex == 0 ) { prefix1 = createParName(index); }
- // ... else it's part of a composite function inside Convolution.
- else { prefix1 = createParName(index, subIndex); }
+ subIndex = product->addFunction(func);
+ index = model->addFunction(product);
+ prefix1 = createParName(index, subIndex);
populateFunction(func, product, m_cfProp["Lorentzian1"], prefix1, false);
- subIndex++;
- break;
-
- case 2: // 2 Lorentzians
-
- //Lorentzian #1
- if(tempFunc)
- {
- product->addFunction(tempFunc);
- }
-
- func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
- index = product->addFunction(func);
-
- // If it's the first "sub" function of model, then it wont be nested inside Convolution ...
- if( subIndex == 0 ) { prefix1 = createParName(index); }
- // ... else it's part of a composite function inside Convolution.
- else { prefix1 = createParName(index, subIndex); }
-
- populateFunction(func, product, m_cfProp["Lorentzian1"], prefix1, false);
- subIndex++;
+ }
- //Lorentzian #2
- product = boost::dynamic_pointer_cast<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("ProductFunction"));
- index = conv->addFunction(product);
+ // 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<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("ProductFunction"));
- if(tempFunc)
+ if(useTempCorrection)
{
- product->addFunction(tempFunc);
+ product->addFunction(createTemperatureCorrection());
}
func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
- index = product->addFunction(func);
-
- prefix2 = createParName(index, subIndex); // (Part of a composite.)
+ subIndex = product->addFunction(func);
+ index = model->addFunction(product);
+ prefix2 = createParName(index, subIndex);
+
populateFunction(func, product, m_cfProp["Lorentzian2"], prefix2, false);
+ }
- // Now prefix1 should be changed to reflect the fact that it is now part of a composite function inside Convolution.
- prefix1 = createParName(index, subIndex-1);
+ conv->addFunction(model);
+ comp->addFunction(conv);
- // Tie PeakCentres together
- if ( tieCentres )
- {
- QString tieL = QString::fromStdString(prefix1 + "PeakCentre");
- QString tieR = QString::fromStdString(prefix2 + "PeakCentre");
- product->tie(tieL.toStdString(), tieR.toStdString());
- }
- break;
+ // Tie PeakCentres together
+ if ( tieCentres )
+ {
+ std::string tieL = prefix1 + "PeakCentre";
+ std::string tieR = prefix2 + "PeakCentre";
+ model->tie(tieL, tieR);
}
- comp->addFunction(conv);
comp->applyTies();
-
return comp;
}
+ Mantid::API::IFunction_sptr ConvFit::createTemperatureCorrection()
+ {
+ //create temperature correction function to multiply with the lorentzians
+ Mantid::API::IFunction_sptr tempFunc;
+ QString temperature = uiForm().confit_leTempCorrection->text();
+ bool useTempCorrection = (!temperature.isEmpty() && uiForm().confit_ckTempCorrection->isChecked());
+
+ if(useTempCorrection)
+ {
+ //create user function for the exponential correction
+ // (x*temp) / 1-exp(-(x*temp))
+ tempFunc = Mantid::API::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)))";
+ Mantid::API::IFunction::Attribute att(formula);
+ tempFunc->setAttribute("Formula", att);
+ tempFunc->setParameter("Temp", temperature.toDouble());
+ }
+
+ return tempFunc;
+ }
+
QtProperty* ConvFit::createLorentzian(const QString & name)
{
QtProperty* lorentzGroup = m_cfGrpMng->addProperty(name);
@@ -581,7 +570,7 @@ namespace IDA
{
std::string name = pref + props[i]->propertyName().toStdString();
std::string value = props[i]->valueText().toStdString();
- comp->tie(name, value );
+ comp->tie(name, value);
}
else
{
@@ -992,7 +981,7 @@ namespace IDA
return;
// Create the menu
- QMenu* menu = new QMenu("FuryFit", m_cfTree);
+ QMenu* menu = new QMenu("ConvFit", m_cfTree);
QAction* action;
if ( ! fixed )