diff --git a/Framework/DataObjects/inc/MantidDataObjects/MDBox.tcc b/Framework/DataObjects/inc/MantidDataObjects/MDBox.tcc
index 110bf6a5ba575a909dc33cc240493ecaf7498edf..9628e05dc6109c72a66175446e2145c4cf78a4af 100644
--- a/Framework/DataObjects/inc/MantidDataObjects/MDBox.tcc
+++ b/Framework/DataObjects/inc/MantidDataObjects/MDBox.tcc
@@ -633,7 +633,7 @@ TMDE(void MDBox)::integrateCylinder(
for (const auto &evnt : events) {
coord_t out[2]; // radius and length of cylinder
radiusTransform.apply(evnt.getCenter(), out);
- if (out[0] < radius && std::fabs(out[1]) < 0.5 * length) {
+ if (out[0] < radius && std::fabs(out[1]) < 0.5 * length + deltaQ) {
// add event to appropriate y channel
size_t xchannel =
static_cast<size_t>(std::floor(out[1] / deltaQ)) + numSteps / 2;
diff --git a/Framework/MDAlgorithms/src/IntegratePeaksMD2.cpp b/Framework/MDAlgorithms/src/IntegratePeaksMD2.cpp
index e392f298abeb1ae68d703d9916d744cd8e423a4a..769477578793d15c2663e1e3242294ad963efd7f 100644
--- a/Framework/MDAlgorithms/src/IntegratePeaksMD2.cpp
+++ b/Framework/MDAlgorithms/src/IntegratePeaksMD2.cpp
@@ -489,71 +489,56 @@ void IntegratePeaksMD2::integrate(typename MDEventWorkspace<MDE, nd>::sptr ws) {
}
errorSquared = std::fabs(signal);
} else {
- API::IAlgorithm_sptr findpeaks =
- createChildAlgorithm("FindPeaks", -1, -1, false);
- findpeaks->setProperty("InputWorkspace", wsProfile2D);
- findpeaks->setProperty<int>("FWHM", 7);
- findpeaks->setProperty<int>("Tolerance", 4);
- // FindPeaks will do the checking on the validity of WorkspaceIndex
- findpeaks->setProperty("WorkspaceIndex", static_cast<int>(i));
-
- // Get the specified peak positions, which is optional
- findpeaks->setProperty<std::string>("PeakFunction", profileFunction);
- // FindPeaks will use linear or flat if they are better
- findpeaks->setProperty<std::string>("BackgroundType", "Quadratic");
- findpeaks->setProperty<bool>("HighBackground", true);
- findpeaks->setProperty<bool>("RawPeakParameters", true);
- std::vector<double> peakPosToFit;
- peakPosToFit.push_back(static_cast<double>(numSteps) / 2.0);
- findpeaks->setProperty("PeakPositions", peakPosToFit);
- findpeaks->setProperty<int>("MinGuessedPeakWidth", 4);
- findpeaks->setProperty<int>("MaxGuessedPeakWidth", 4);
+
+ IAlgorithm_sptr fitAlgorithm =
+ createChildAlgorithm("Fit", -1, -1, false);
+ // fitAlgorithm->setProperty("CreateOutput", true);
+ // fitAlgorithm->setProperty("Output", "FitPeaks1D");
+ std::string myFunc =
+ std::string("name=LinearBackground;name=") + profileFunction;
+ auto maxPeak = std::max_element(signal_fit.begin(), signal_fit.end());
+
+ std::ostringstream strs;
+ strs << maxPeak[0];
+ std::string strMax = strs.str();
+ if (profileFunction == "Gaussian") {
+ myFunc += ", PeakCentre=50, Height=" + strMax;
+ fitAlgorithm->setProperty("Constraints", "40<f1.PeakCentre<60");
+ } else if (profileFunction == "BackToBackExponential" ||
+ profileFunction == "IkedaCarpenterPV") {
+ myFunc += ", X0=50, I=" + strMax;
+ fitAlgorithm->setProperty("Constraints", "40<f1.X0<60");
+ }
+ fitAlgorithm->setProperty("CalcErrors", true);
+ fitAlgorithm->setProperty("Function", myFunc);
+ fitAlgorithm->setProperty("InputWorkspace", wsProfile2D);
+ fitAlgorithm->setProperty("WorkspaceIndex", static_cast<int>(i));
try {
- findpeaks->executeAsChildAlg();
+ fitAlgorithm->executeAsChildAlg();
} catch (...) {
- g_log.error("Can't execute FindPeaks algorithm");
+ g_log.error("Can't execute Fit algorithm");
continue;
}
- API::ITableWorkspace_sptr paramws = findpeaks->getProperty("PeaksList");
- if (paramws->rowCount() < 1)
- continue;
- std::ostringstream fun_str;
- fun_str << "name=" << profileFunction;
-
- size_t numcols = paramws->columnCount();
- std::vector<std::string> paramsName = paramws->getColumnNames();
- std::vector<double> paramsValue;
- API::TableRow row = paramws->getRow(0);
- int spectrum;
- row >> spectrum;
- for (size_t j = 1; j < numcols; ++j) {
- double parvalue;
- row >> parvalue;
- if (j == numcols - 4)
- fun_str << ";name=Quadratic";
- // erase f0. or f1.
- // if (j > 0 && j < numcols-1) fun_str << "," <<
- // paramsName[j].erase(0,3) <<"="<<parvalue;
- if (j > 0 && j < numcols - 1)
- fun_str << "," << paramsName[j] << "=" << parvalue;
- paramsValue.push_back(parvalue);
- }
+ IFunction_sptr ifun = fitAlgorithm->getProperty("Function");
if (i == 0) {
- for (size_t j = 0; j < numcols; ++j)
- out << std::setw(20) << paramsName[j] << " ";
+ out << std::setw(20) << "spectrum"
+ << " ";
+ for (size_t j = 0; j < ifun->nParams(); ++j)
+ out << std::setw(20) << ifun->parameterName(j) << " ";
+ out << std::setw(20) << "chi2"
+ << " ";
out << "\n";
}
- out << std::setw(20) << i;
- for (size_t j = 0; j < numcols - 1; ++j)
+ out << std::setw(20) << i << " ";
+ for (size_t j = 0; j < ifun->nParams(); ++j) {
out << std::setw(20) << std::fixed << std::setprecision(10)
- << paramsValue[j] << " ";
- out << "\n";
-
- // Evaluate fit at points
+ << ifun->getParameter(j) << " ";
+ }
+ double chi2 = fitAlgorithm->getProperty("OutputChi2overDoF");
+ out << std::setw(20) << std::fixed << std::setprecision(10) << chi2
+ << "\n";
- IFunction_sptr ifun =
- FunctionFactory::Instance().createInitialized(fun_str.str());
boost::shared_ptr<const CompositeFunction> fun =
boost::dynamic_pointer_cast<const CompositeFunction>(ifun);
@@ -593,10 +578,8 @@ void IntegratePeaksMD2::integrate(typename MDEventWorkspace<MDE, nd>::sptr ws) {
errorSquared = std::fabs(signal);
// Get background counts
for (size_t j = 0; j < numSteps; j++) {
- // paramsValue[numcols-2] is chisq
- double background = paramsValue[numcols - 3] * x[j] * x[j] +
- paramsValue[numcols - 4] * x[j] +
- paramsValue[numcols - 5];
+ double background =
+ ifun->getParameter(0) + ifun->getParameter(1) * x[j];
if (j < peakMin || j > peakMax)
background_total = background_total + background;
}
diff --git a/docs/source/release/v3.14.0/diffraction.rst b/docs/source/release/v3.14.0/diffraction.rst
index 80268902fdf209f08b2cdc8792677d52ed077fb1..2fcddad7d3add66de7a34d014425e33b37d051b6 100644
--- a/docs/source/release/v3.14.0/diffraction.rst
+++ b/docs/source/release/v3.14.0/diffraction.rst
@@ -33,6 +33,7 @@ Improvements
- :ref:`MDNormSCD <algm-MDNormSCD>` now can handle merged MD workspaces.
- :ref:`StartLiveData <algm-StartLiveData>` will load "live"
data streaming from TOPAZ new Adara data server.
+- :ref:`IntegratePeaksMD <algm-IntegratePeaksMD>` with Cylinder=True now has improved fits using BackToBackExponential and IkedaCarpenterPV functions.
Bugfixes
########
diff --git a/qt/scientific_interfaces/General/MantidEV.ui b/qt/scientific_interfaces/General/MantidEV.ui
index e2e2b296fb86fb175b719de041cb754b3fc246e6..f4074ca5c2cf490283a3ff1590a9e7b9d14353f8 100644
--- a/qt/scientific_interfaces/General/MantidEV.ui
+++ b/qt/scientific_interfaces/General/MantidEV.ui
@@ -3008,7 +3008,7 @@
</item>
<item>
<property name="text">
- <string>Bk2BKExpConvPV</string>
+ <string>Bk2BkExpConvPV</string>
</property>
</item>
<item>