/**
* Add a new entry to the diagnosis table.
* @param runTitle :: Title of the run fitted
* @param fitQuality :: Number representing a goodness of the fit
* @param fittedFunction :: Function containing fitted parameters
*/
void MuonSequentialFitDialog::addDiagnosisEntry(const std::string& runTitle, double fitQuality,
IFunction_sptr fittedFunction)
{
int newRow = m_ui.diagnosisTable->rowCount();
m_ui.diagnosisTable->insertRow(newRow);
QString runTitleDisplay = QString::fromStdString(runTitle);
m_ui.diagnosisTable->setItem( newRow, 0, createTableWidgetItem(runTitleDisplay) );
QString fitQualityDisplay = QString::number(fitQuality);
m_ui.diagnosisTable->setItem( newRow, 1, createTableWidgetItem(fitQualityDisplay) );
for(int i = 2; i < m_ui.diagnosisTable->columnCount(); i += 2)
{
std::string paramName = m_ui.diagnosisTable->horizontalHeaderItem(i)->text().toStdString();
size_t paramIndex = fittedFunction->parameterIndex(paramName);
QString value = QString::number( fittedFunction->getParameter(paramIndex) );
QString error = QString::number( fittedFunction->getError(paramIndex) );
m_ui.diagnosisTable->setItem(newRow, i, createTableWidgetItem(value) );
m_ui.diagnosisTable->setItem(newRow, i + 1, createTableWidgetItem(error) );
}
m_ui.diagnosisTable->scrollToBottom();
}
/** Fit function
* Minimizer: "Levenberg-MarquardtMD"/"Simplex"
*/
bool RefinePowderInstrumentParameters2::doFitFunction(IFunction_sptr function, Workspace2D_sptr dataws, int wsindex,
string minimizer, int numiters, double& chi2, string& fitstatus)
{
// 0. Debug output
stringstream outss;
outss << "Fit function: " << m_positionFunc->asString() << endl << "Data To Fit: \n";
for (size_t i = 0; i < dataws->readX(0).size(); ++i)
outss << dataws->readX(wsindex)[i] << "\t\t" << dataws->readY(wsindex)[i] << "\t\t"
<< dataws->readE(wsindex)[i] << "\n";
g_log.information() << outss.str();
// 1. Create and setup fit algorithm
API::IAlgorithm_sptr fitalg = createChildAlgorithm("Fit", 0.0, 0.2, true);
fitalg->initialize();
fitalg->setProperty("Function", function);
fitalg->setProperty("InputWorkspace", dataws);
fitalg->setProperty("WorkspaceIndex", wsindex);
fitalg->setProperty("Minimizer", minimizer);
fitalg->setProperty("CostFunction", "Least squares");
fitalg->setProperty("MaxIterations", numiters);
fitalg->setProperty("CalcErrors", true);
// 2. Fit
bool successfulfit = fitalg->execute();
if (!fitalg->isExecuted() || ! successfulfit)
{
// Early return due to bad fit
g_log.warning("Fitting to instrument geometry function failed. ");
chi2 = DBL_MAX;
fitstatus = "Minimizer throws exception.";
return false;
}
// 3. Understand solution
chi2 = fitalg->getProperty("OutputChi2overDoF");
string tempfitstatus = fitalg->getProperty("OutputStatus");
fitstatus = tempfitstatus;
bool goodfit = fitstatus.compare("success") == 0;
stringstream dbss;
dbss << "Fit Result (GSL): Chi^2 = " << chi2
<< "; Fit Status = " << fitstatus << ", Return Bool = " << goodfit << std::endl;
vector<string> funcparnames = function->getParameterNames();
for (size_t i = 0; i < funcparnames.size(); ++i)
dbss << funcparnames[i] << " = " << setw(20) << function->getParameter(funcparnames[i])
<< " +/- " << function->getError(i) << "\n";
g_log.debug() << dbss.str();
return goodfit;
}
/// Returns a TableWorkspace with refined cell parameters and error.
ITableWorkspace_sptr PoldiFitPeaks2D::getRefinedCellParameters(
const IFunction_sptr &fitFunction) const {
Poldi2DFunction_sptr poldi2DFunction =
boost::dynamic_pointer_cast<Poldi2DFunction>(fitFunction);
if (!poldi2DFunction || poldi2DFunction->nFunctions() < 1) {
throw std::invalid_argument(
"Cannot process function that is not a Poldi2DFunction.");
}
// Create a new table for lattice parameters
ITableWorkspace_sptr latticeParameterTable =
WorkspaceFactory::Instance().createTable();
latticeParameterTable->addColumn("str", "Parameter");
latticeParameterTable->addColumn("double", "Value");
latticeParameterTable->addColumn("double", "Error");
// The first function should be PoldiSpectrumPawleyFunction
boost::shared_ptr<PoldiSpectrumPawleyFunction> poldiPawleyFunction =
boost::dynamic_pointer_cast<PoldiSpectrumPawleyFunction>(
poldi2DFunction->getFunction(0));
if (!poldiPawleyFunction) {
throw std::invalid_argument("First function in Poldi2DFunction is not "
"PoldiSpectrumPawleyFunction.");
}
// Get the actual PawleyFunction to extract parameters.
IPawleyFunction_sptr pawleyFunction =
boost::dynamic_pointer_cast<IPawleyFunction>(
poldiPawleyFunction->getDecoratedFunction());
if (pawleyFunction) {
CompositeFunction_sptr pawleyParts =
boost::dynamic_pointer_cast<CompositeFunction>(
pawleyFunction->getDecoratedFunction());
// The first function in PawleyFunction contains the parameters
IFunction_sptr pawleyParameters = pawleyParts->getFunction(0);
for (size_t i = 0; i < pawleyParameters->nParams(); ++i) {
TableRow newRow = latticeParameterTable->appendRow();
newRow << pawleyParameters->parameterName(i)
<< pawleyParameters->getParameter(i)
<< pawleyParameters->getError(i);
}
}
return latticeParameterTable;
}
/** Store function parameter values to a map
*/
void storeFunctionParameterValue(IFunction_sptr function, map<string, pair<double, double> >& parvaluemap)
{
parvaluemap.clear();
vector<string> parnames = function->getParameterNames();
for (size_t i = 0; i < parnames.size(); ++i)
{
string& parname = parnames[i];
double parvalue = function->getParameter(i);
double parerror = function->getError(i);
parvaluemap.insert(make_pair(parname, make_pair(parvalue, parerror)));
}
return;
}