/** Calculate Chi^2 of the a function with all parameters are fixed
*/
double RefinePowderInstrumentParameters2::calculateFunctionError(IFunction_sptr function,
Workspace2D_sptr dataws, int wsindex)
{
// 1. Record the fitting information
vector<string> parnames = function->getParameterNames();
vector<bool> vecFix(parnames.size(), false);
for (size_t i = 0; i < parnames.size(); ++i)
{
bool fixed = function->isFixed(i);
vecFix[i] = fixed;
if (!fixed)
function->fix(i);
}
// 2. Fit with zero iteration
double chi2;
string fitstatus;
doFitFunction(function, dataws, wsindex, "Levenberg-MarquardtMD", 0, chi2, fitstatus);
// 3. Restore the fit/fix setup
for (size_t i = 0; i < parnames.size(); ++i)
{
if (!vecFix[i])
function->unfix(i);
}
return chi2;
}
/** Add function's parameter names after peak function name
*/
std::vector<std::string> GeneratePeaks::addFunctionParameterNames(std::vector<std::string> funcnames)
{
std::vector<std::string> vec_funcparnames;
for (size_t i = 0; i < funcnames.size(); ++i)
{
// Add original name in
vec_funcparnames.push_back(funcnames[i]);
// Add a full function name and parameter names in
IFunction_sptr tempfunc = FunctionFactory::Instance().createFunction(funcnames[i]);
std::stringstream parnamess;
parnamess << funcnames[i] << " (";
std::vector<std::string> funcpars = tempfunc->getParameterNames();
for (size_t j = 0; j < funcpars.size(); ++j)
{
parnamess << funcpars[j];
if (j != funcpars.size()-1)
parnamess << ", ";
}
parnamess << ")";
vec_funcparnames.push_back(parnamess.str());
}
return vec_funcparnames;
}
/** Restore function parameter values saved in a (string,double) map to a function object
* and a (string, Parameter) map
*/
void restoreFunctionParameterValue(map<string, pair<double, double> > parvaluemap, IFunction_sptr function,
map<string, Parameter>& parammap)
{
vector<string> parnames = function->getParameterNames();
for (size_t i = 0; i < parnames.size(); ++i)
{
string& parname = parnames[i];
map<string, pair<double, double> >::iterator miter;
miter = parvaluemap.find(parname);
if (miter != parvaluemap.end())
{
double parvalue = miter->second.first;
double parerror = miter->second.second;
// 1. Function
function->setParameter(parname, parvalue);
// 2. Parameter map
map<string, Parameter>::iterator pariter = parammap.find(parname);
if (pariter != parammap.end())
{
// Find the entry
pariter->second.value = parvalue;
pariter->second.error = parerror;
}
}
}
return;
}
/** 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;
}
/**
* @brief Returns a string with ties that is passed to Fit
*
* This method uses the GlobalParameters property, which may contain a comma-
* separated list of parameter names that should be the same for all peaks.
*
* Parameters that do not exist are silently ignored, but a warning is written
* to the log so that users have a chance to find typos.
*
* @param poldiFn :: Function with some parameters.
* @return :: String to pass to the Ties-property of Fit.
*/
std::string
PoldiFitPeaks2D::getUserSpecifiedTies(const IFunction_sptr &poldiFn) {
std::string tieParameterList = getProperty("GlobalParameters");
if (!tieParameterList.empty()) {
std::vector<std::string> tieParameters;
boost::split(tieParameters, tieParameterList, boost::is_any_of(",;"));
std::vector<std::string> parameters = poldiFn->getParameterNames();
std::vector<std::string> tieComponents;
for (auto &tieParameter : tieParameters) {
if (!tieParameter.empty()) {
std::vector<std::string> matchedParameters;
for (auto ¶meter : parameters) {
if (boost::algorithm::ends_with(parameter, tieParameter)) {
matchedParameters.push_back(parameter);
}
}
switch (matchedParameters.size()) {
case 0:
g_log.warning("Function does not have a parameter called '" +
tieParameter + "', ignoring.");
break;
case 1:
g_log.warning("There is only one peak, no ties necessary.");
break;
default: {
std::string reference = matchedParameters.front();
for (auto par = matchedParameters.begin() + 1;
par != matchedParameters.end(); ++par) {
tieComponents.push_back(*par + "=" + reference);
}
break;
}
}
}
}
if (!tieComponents.empty()) {
return boost::algorithm::join(tieComponents, ",");
}
}
return "";
}
/** 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;
}
/** Set parameter values to function from Parameter map
*/
void RefinePowderInstrumentParameters2::setFunctionParameterValues(IFunction_sptr function,
map<string, Parameter> params)
{
// 1. Prepare
vector<string> funparamnames = function->getParameterNames();
// 2. Set up
stringstream msgss;
msgss << "Set Instrument Function Parameter : " << endl;
std::map<std::string, Parameter>::iterator paramiter;
for (size_t i = 0; i < funparamnames.size(); ++i)
{
string parname = funparamnames[i];
paramiter = params.find(parname);
if (paramiter != params.end())
{
// Found, set up the parameter
Parameter& param = paramiter->second;
function->setParameter(parname, param.value);
msgss << setw(10) << parname << " = " << param.value << endl;
}
else
{
// Not found and thus quit
stringstream errss;
errss << "Peak profile parameter " << parname << " is not found in input parameters. ";
g_log.error(errss.str());
throw runtime_error(errss.str());
}
} // ENDFOR parameter name
g_log.information(msgss.str());
return;
}
void IqtFit::singleFitComplete(bool error) {
disconnect(m_batchAlgoRunner, SIGNAL(batchComplete(bool)), this,
SLOT(singleFitComplete(bool)));
if (error) {
QString msg =
"There was an error executing the fitting algorithm. Please see the "
"Results Log pane for more details.";
showMessageBox(msg);
return;
}
IFunction_sptr outputFunc = m_singleFitAlg->getProperty("Function");
// Get params.
QMap<QString, double> parameters;
std::vector<std::string> parNames = outputFunc->getParameterNames();
std::vector<double> parVals;
for (size_t i = 0; i < parNames.size(); ++i)
parVals.push_back(outputFunc->getParameter(parNames[i]));
for (size_t i = 0; i < parNames.size(); ++i)
parameters[QString(parNames[i].c_str())] = parVals[i];
m_ffRangeManager->setValue(m_properties["BackgroundA0"], parameters["f0.A0"]);
const int fitType = m_uiForm.cbFitType->currentIndex();
if (fitType != 2) {
// Exp 1
m_dblManager->setValue(m_properties["Exponential1.Intensity"],
parameters["f1.Intensity"]);
m_dblManager->setValue(m_properties["Exponential1.Tau"],
parameters["f1.Tau"]);
if (fitType == 1) {
// Exp 2
m_dblManager->setValue(m_properties["Exponential2.Intensity"],
parameters["f2.Intensity"]);
m_dblManager->setValue(m_properties["Exponential2.Tau"],
parameters["f2.Tau"]);
}
}
if (fitType > 1) {
// Str
QString fval;
if (fitType == 2) {
fval = "f1.";
} else {
fval = "f2.";
}
m_dblManager->setValue(m_properties["StretchedExp.Intensity"],
parameters[fval + "Intensity"]);
m_dblManager->setValue(m_properties["StretchedExp.Tau"],
parameters[fval + "Tau"]);
m_dblManager->setValue(m_properties["StretchedExp.Beta"],
parameters[fval + "Beta"]);
}
// Can start upddating the guess curve again
connect(m_dblManager, SIGNAL(propertyChanged(QtProperty *)), this,
SLOT(plotGuess(QtProperty *)));
// Plot the guess first so that it is under the fit
plotGuess(NULL);
// Now show the fitted curve of the mini plot
m_uiForm.ppPlot->addSpectrum("Fit", m_singleFitOutputName + "_Workspace", 1,
Qt::red);
m_pythonExportWsName = "";
}