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Refs #4878 - Fix unhandled exception.
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Rejigged functions to better handled user input, and to fix case where we
were throwing an unhandled exception.

Added comments to make code clearer.
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@PeterParker
PeterParker committed Apr 18, 2012
1 parent 1e6c51d commit f6abbfe
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Showing 2 changed files with 136 additions and 55 deletions.
2 changes: 1 addition & 1 deletion Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/IndirectDataAnalysis.h
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Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ namespace MantidQt
QtProperty* createExponential(const QString &);
QtProperty* createStretchedExp(const QString &);

void populateFunction(boost::shared_ptr<Mantid::API::IFunction>, boost::shared_ptr<Mantid::API::IFunction>, QtProperty*, size_t, const bool tie=false);
void populateFunction(boost::shared_ptr<Mantid::API::IFunction>, boost::shared_ptr<Mantid::API::IFunction>, QtProperty*, const std::string & pref, const bool tie=false);
QwtPlotCurve* plotMiniplot(QwtPlot* plot, QwtPlotCurve* curve, std::string workspace, size_t index);
std::pair<double,double> getCurveRange(QwtPlotCurve* curve);

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189 changes: 135 additions & 54 deletions Code/Mantid/MantidQt/CustomInterfaces/src/IndirectDataAnalysis.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,8 @@
#include "MantidAPI/ConstraintFactory.h"
#include "MantidAPI/Expression.h"

#include <sstream>

#include <QValidator>
#include <QIntValidator>
#include <QDoubleValidator>
Expand Down Expand Up @@ -579,6 +581,8 @@ bool IndirectDataAnalysis::validateConfit()
}
}

// Enforce the rule that at least one fit is needed; either a delta function, one or two lorentzian functions,
// or both. (The resolution function must be convolved with a model.)
if ( m_uiForm.confit_cbFitType->currentIndex() == 0 && ! m_cfBlnMng->value(m_cfProp["UseDeltaFunc"]) )
{
valid = false;
Expand Down Expand Up @@ -829,46 +833,85 @@ Mantid::API::IFunction_sptr IndirectDataAnalysis::furyfitCreateUserFunction(cons
return result;
}

Mantid::API::CompositeFunction_sptr IndirectDataAnalysis::confitCreateFunction(bool tie)
namespace
{
auto conv = boost::dynamic_pointer_cast<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("Convolution"));
Mantid::API::CompositeFunction_sptr result( new Mantid::API::CompositeFunction );
Mantid::API::CompositeFunction_sptr comp;

bool singleFunction = false;
////////////////////////////
// Anon Helper functions. //
////////////////////////////

if ( m_uiForm.confit_cbFitType->currentText() == "Two Lorentzians" )
/**
* Takes an index and a name, and constructs a single level parameter name
* for use with function ties, etc.
*
* @param index :: the index of the function in the first level.
* @param name :: the name of the parameter inside the function.
*
* @returns the constructed function parameter name.
*/
std::string createParName(size_t index, const std::string & name = "")
{
comp.reset( new Mantid::API::CompositeFunction );
std::stringstream prefix;
prefix << "f" << index << "." << name;
return prefix.str();
}
else

/**
* Takes an index, a sub index and a name, and constructs a double level
* (nested) parameter name for use with function ties, etc.
*
* @param index :: the index of the function in the first level.
* @param subIndex :: the index of the function in the second level.
* @param name :: the name of the parameter inside the function.
*
* @returns the constructed function parameter name.
*/
std::string createParName(size_t index, size_t subIndex, const std::string & name = "")
{
comp = conv;
singleFunction = true;
std::stringstream prefix;
prefix << "f" << index << ".f" << subIndex << "." << name;
return prefix.str();
}
}

size_t index = 0;

// 0 = Fixed Flat, 1 = Fit Flat, 2 = Fit all
const int bgType = m_uiForm.confit_cbBackground->currentIndex();

// 1 - CompositeFunction A
// - - 1 LinearBackground
// - - 2 Convolution Function
// - - - - 1 Resolution
// - - - - 2 CompositeFunction B
// - - - - - - DeltaFunction (yes/no)
// - - - - - - Lorentzian 1 (yes/no)
// - - - - - - Lorentzian 2 (yes/no)
/**
* Creates a function to carry out the fitting in the "ConvFit" tab. The function consists
* of various sub functions, with the following structure:
*
* Composite
* |
* +-- LinearBackground
* +-- Convolution
* |
* +-- Resolution
* +-- Model (AT LEAST one of the following. Composite if more than one.)
* |
* +-- DeltaFunction (yes/no)
* +-- Lorentzian 1 (yes/no)
* +-- Lorentzian 2 (yes/no)
*
* @param tie :: whether to tie parameters.
*
* @returns the composite fitting function.
*/
Mantid::API::CompositeFunction_sptr IndirectDataAnalysis::confitCreateFunction(bool tie)
{
auto conv = boost::dynamic_pointer_cast<Mantid::API::CompositeFunction>(Mantid::API::FunctionFactory::Instance().createFunction("Convolution"));
Mantid::API::CompositeFunction_sptr comp( new Mantid::API::CompositeFunction );

Mantid::API::IFunction_sptr func;
size_t index = 0;

// Background
// -------------------------------------
// --- Composite / Linear Background ---
// -------------------------------------
func = Mantid::API::FunctionFactory::Instance().createFunction("LinearBackground");
index = result->addFunction(func);
index = comp->addFunction(func);

const int bgType = m_uiForm.confit_cbBackground->currentIndex(); // 0 = Fixed Flat, 1 = Fit Flat, 2 = Fit all

if ( tie || bgType == 0 || ! m_cfProp["BGA0"]->subProperties().isEmpty() )
{
result->tie("f0.A0", m_cfProp["BGA0"]->valueText().toStdString() );
comp->tie("f0.A0", m_cfProp["BGA0"]->valueText().toStdString() );
}
else
{
Expand All @@ -877,70 +920,108 @@ Mantid::API::CompositeFunction_sptr IndirectDataAnalysis::confitCreateFunction(b

if ( bgType != 2 )
{
result->tie("f0.A1", "0.0");
comp->tie("f0.A1", "0.0");
}
else
{
if ( tie || ! m_cfProp["BGA1"]->subProperties().isEmpty() )
{
result->tie("f0.A1", m_cfProp["BGA1"]->valueText().toStdString() );
comp->tie("f0.A1", m_cfProp["BGA1"]->valueText().toStdString() );
}
else { func->setParameter("A1", m_cfProp["BGA1"]->valueText().toDouble()); }
}

// Resolution
// --------------------------------------------
// --- Composite / Convolution / Resolution ---
// --------------------------------------------
func = Mantid::API::FunctionFactory::Instance().createFunction("Resolution");
index = conv->addFunction(func);
std::string resfilename = m_uiForm.confit_resInput->getFirstFilename().toStdString();
Mantid::API::IFunction::Attribute attr(resfilename);
func->setAttribute("FileName", attr);

// Delta Function
// --------------------------------------------------------
// --- Composite / Convolution / Model / Delta Function ---
// --------------------------------------------------------
size_t subIndex = 0;

if ( m_cfBlnMng->value(m_cfProp["UseDeltaFunc"]) )
{
func = Mantid::API::FunctionFactory::Instance().createFunction("DeltaFunction");
index = comp->addFunction(func);
index = conv->addFunction(func);

if ( tie || ! m_cfProp["DeltaHeight"]->subProperties().isEmpty() )
{
comp->tie("f0.Height", m_cfProp["DeltaHeight"]->valueText().toStdString() );
std::string parName = createParName(index, subIndex, "Height");
conv->tie(parName, m_cfProp["DeltaHeight"]->valueText().toStdString() );
}

else { func->setParameter("Height", m_cfProp["DeltaHeight"]->valueText().toDouble()); }
subIndex++;
}

// Lorentzians

// -----------------------------------------------------
// --- Composite / Convolution / Model / Lorentzians ---
// -----------------------------------------------------
std::string prefix1;
std::string prefix2;
switch ( m_uiForm.confit_cbFitType->currentIndex() )
{
case 0: // No Lorentzians

break;

case 1: // 1 Lorentzian

func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
index = comp->addFunction(func);
populateFunction(func, comp, m_cfProp["Lorentzian1"], index, tie);
index = conv->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, conv, m_cfProp["Lorentzian1"], prefix1, tie);
subIndex++;
break;
case 2: // 2 Lorentzian

case 2: // 2 Lorentzians

func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
index = comp->addFunction(func);
populateFunction(func, comp, m_cfProp["Lorentzian1"], index, tie);
index = conv->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, conv, m_cfProp["Lorentzian1"], prefix1, tie);
subIndex++;

func = Mantid::API::FunctionFactory::Instance().createFunction("Lorentzian");
index = comp->addFunction(func);
populateFunction(func, comp, m_cfProp["Lorentzian2"], index, tie);
index = conv->addFunction(func);

prefix2 = createParName(index, subIndex); // (Part of a composite.)
populateFunction(func, conv, m_cfProp["Lorentzian2"], prefix2, tie);

// 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);

// Tie PeakCentres together
if ( ! tie )
{
QString tieL = "f" + QString::number(index-1) + ".PeakCentre";
QString tieR = "f" + QString::number(index) + ".PeakCentre";
comp->tie(tieL.toStdString(), tieR.toStdString());
QString tieL = QString::fromStdString(prefix1 + "PeakCentre");
QString tieR = QString::fromStdString(prefix2 + "PeakCentre");
conv->tie(tieL.toStdString(), tieR.toStdString());
}
break;
}

if ( ! singleFunction )
conv->addFunction(comp);
result->addFunction(conv);
comp->addFunction(conv);

result->applyTies();
comp->applyTies();

return result;
return comp;
}

QtProperty* IndirectDataAnalysis::createLorentzian(const QString & name)
Expand Down Expand Up @@ -987,18 +1068,18 @@ QtProperty* IndirectDataAnalysis::createStretchedExp(const QString & name)
return prop;
}

void IndirectDataAnalysis::populateFunction(Mantid::API::IFunction_sptr func, Mantid::API::IFunction_sptr comp, QtProperty* group, size_t index, bool tie)
void IndirectDataAnalysis::populateFunction(Mantid::API::IFunction_sptr func, Mantid::API::IFunction_sptr comp, QtProperty* group, const std::string & pref, bool tie)
{
// Get subproperties of group and apply them as parameters on the function object
QList<QtProperty*> props = group->subProperties();
QString pref = "f" + QString::number(index) + ".";

for ( int i = 0; i < props.size(); i++ )
{
if ( tie || ! props[i]->subProperties().isEmpty() )
{
QString propName = pref + props[i]->propertyName();
comp->tie(propName.toStdString(), props[i]->valueText().toStdString() );
std::string name = pref + props[i]->propertyName().toStdString();
std::string value = props[i]->valueText().toStdString();
comp->tie(name, value );
}
else
{
Expand Down

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