diff --git a/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py b/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
index 6998aa8c751fe4ef085cef3c2661a69b09cfa9d9..a29fdd91361b3580d43e5aedd86324f33085b15e 100644
--- a/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
+++ b/Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/PoldiDataAnalysis.py
@@ -48,6 +48,9 @@ class PoldiDataAnalysis(PythonAlgorithm):
doc=('Minimum height of peaks. If it is left at 0, the minimum peak height is calculated'
'from background noise.'))
+ self.declareProperty("MaximumRelativeFwhm", 0.02, direction=Direction.Input,
+ doc=('Peaks with a relative FWHM larger than this are removed during the 1D fit.'))
+
self.declareProperty("ScatteringContributions", "1", direction=Direction.Input,
doc=('If there is more than one compound, you may supply estimates of their scattering '
'contributions, which sometimes improves indexing.'))
@@ -93,6 +96,7 @@ class PoldiDataAnalysis(PythonAlgorithm):
self.expectedPeaks = self.getProperty("ExpectedPeaks").value
self.profileFunction = self.getProperty("ProfileFunction").value
self.useGlobalParameters = self.getProperty("TieProfileParameters").value
+ self.maximumRelativeFwhm = self.getProperty("MaximumRelativeFwhm").value
self.globalParameters = ''
if self.useGlobalParameters:
@@ -178,6 +182,7 @@ class PoldiDataAnalysis(PythonAlgorithm):
PoldiFitPeaks1D(InputWorkspace=correlationWorkspace,
PoldiPeakTable=rawPeaks,
FwhmMultiples=3.0,
+ MaximumRelativeFwhm=self.maximumRelativeFwhm,
PeakFunction=self.profileFunction,
OutputWorkspace=refinedPeaksName,
FitPlotsWorkspace=plotNames)
diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks1D2.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks1D2.h
index 1bc1d922cdf06f836c3112b76d7dd660f5176b06..a4b145e1869b3907dae5c1c233a5294b9dc051d5 100644
--- a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks1D2.h
+++ b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiFitPeaks1D2.h
@@ -135,6 +135,7 @@ protected:
API::WorkspaceGroup_sptr m_fitplots;
double m_fwhmMultiples;
+ double m_maxRelativeFwhm;
private:
void init();
diff --git a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks1D2.cpp b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks1D2.cpp
index 5b147786813bdaf98ddd9681a4ab360b534cf3c8..2c962ed6f56141010ae51ea9bc9ce3528e291ed5 100644
--- a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks1D2.cpp
+++ b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks1D2.cpp
@@ -118,7 +118,7 @@ DECLARE_ALGORITHM(PoldiFitPeaks1D2)
PoldiFitPeaks1D2::PoldiFitPeaks1D2()
: m_peaks(), m_profileTemplate(), m_fitplots(new WorkspaceGroup),
- m_fwhmMultiples(1.0) {}
+ m_fwhmMultiples(1.0), m_maxRelativeFwhm(0.02) {}
PoldiFitPeaks1D2::~PoldiFitPeaks1D2() {}
@@ -150,6 +150,11 @@ void PoldiFitPeaks1D2::init() {
"If a fraction larger than this value overlaps with the next "
"range, the ranges are merged.");
+ declareProperty("MaximumRelativeFwhm", 0.02,
+ "Peaks with a relative FWHM higher"
+ "than this value will be excluded.",
+ Direction::Input);
+
std::vector<std::string> peakFunctions =
FunctionFactory::Instance().getFunctionNames<IPeakFunction>();
@@ -373,7 +378,8 @@ PoldiPeakCollection_sptr PoldiFitPeaks1D2::getReducedPeakCollection(
}
bool PoldiFitPeaks1D2::peakIsAcceptable(const PoldiPeak_sptr &peak) const {
- return peak->intensity() > 0 && peak->fwhm(PoldiPeak::Relative) < 0.02 &&
+ return peak->intensity() > 0 &&
+ peak->fwhm(PoldiPeak::Relative) < m_maxRelativeFwhm &&
peak->fwhm(PoldiPeak::Relative) > 0.001;
}
@@ -382,6 +388,7 @@ void PoldiFitPeaks1D2::exec() {
// Number of points around the peak center to use for the fit
m_fwhmMultiples = getProperty("FwhmMultiples");
+ m_maxRelativeFwhm = getProperty("MaximumRelativeFwhm");
// try to construct PoldiPeakCollection from provided TableWorkspace
TableWorkspace_sptr poldiPeakTable = getProperty("PoldiPeakTable");
diff --git a/Code/Mantid/Framework/SINQ/test/PoldiFitPeaks1D2Test.h b/Code/Mantid/Framework/SINQ/test/PoldiFitPeaks1D2Test.h
index 200958bbdca33c81feae6e85ac3dc813bbbdf769..b58e303c0f060b877e00ebcf9e4d965fd1cb034c 100644
--- a/Code/Mantid/Framework/SINQ/test/PoldiFitPeaks1D2Test.h
+++ b/Code/Mantid/Framework/SINQ/test/PoldiFitPeaks1D2Test.h
@@ -97,7 +97,7 @@ public:
Mantid::Poldi::PoldiFitPeaks1D2 fitPeaks1D;
fitPeaks1D.initialize();
- TS_ASSERT_EQUALS(fitPeaks1D.propertyCount(), 7);
+ TS_ASSERT_EQUALS(fitPeaks1D.propertyCount(), 8);
std::vector<Property *> properties = fitPeaks1D.getProperties();
std::set<std::string> names;
@@ -108,6 +108,7 @@ public:
TS_ASSERT_EQUALS(names.count("InputWorkspace"), 1);
TS_ASSERT_EQUALS(names.count("FwhmMultiples"), 1);
+ TS_ASSERT_EQUALS(names.count("MaximumRelativeFwhm"), 1);
TS_ASSERT_EQUALS(names.count("PeakFunction"), 1);
TS_ASSERT_EQUALS(names.count("PoldiPeakTable"), 1);
TS_ASSERT_EQUALS(names.count("OutputWorkspace"), 1);
@@ -239,6 +240,7 @@ public:
void testPeakIsAcceptable() {
TestablePoldiFitPeaks1D2 poldiPeakFit;
+ poldiPeakFit.m_maxRelativeFwhm = 0.02;
// The testpeak is acceptable
TS_ASSERT(poldiPeakFit.peakIsAcceptable(m_testPeak));
@@ -249,20 +251,19 @@ public:
negativeIntensity->setIntensity(UncertainValue(-190.0));
TS_ASSERT(!poldiPeakFit.peakIsAcceptable(negativeIntensity));
- // 2. FWHM too large (rel. > 0.02)
+ // 2a. FWHM too large (rel. > 0.02)
PoldiPeak_sptr tooBroad = m_testPeak->clone();
tooBroad->setFwhm(UncertainValue(0.021), PoldiPeak::Relative);
TS_ASSERT(!poldiPeakFit.peakIsAcceptable(tooBroad));
+ // 2b. Changing acceptable FWHM
+ poldiPeakFit.m_maxRelativeFwhm = 0.03;
+ TS_ASSERT(poldiPeakFit.peakIsAcceptable(tooBroad));
+
// 3. FWHM too small (rel. < 0.001)
PoldiPeak_sptr tooNarrow = m_testPeak->clone();
tooNarrow->setFwhm(UncertainValue(0.0009), PoldiPeak::Relative);
TS_ASSERT(!poldiPeakFit.peakIsAcceptable(tooNarrow));
-
- // 4. Position precision is too low. (rel error > 1e-3)
- PoldiPeak_sptr lowPrecision = m_testPeak->clone();
- lowPrecision->setD(UncertainValue(1, 0.0011));
- TS_ASSERT(!poldiPeakFit.peakIsAcceptable(lowPrecision));
}
void testGetBestChebyshevPolynomialDegree() {
diff --git a/Code/Mantid/docs/source/algorithms/PoldiFitPeaks1D-v2.rst b/Code/Mantid/docs/source/algorithms/PoldiFitPeaks1D-v2.rst
index 9882ddde3fdf0e1d823d260605287f8d41474013..990c747c367175e2ef2f6155156612185ce53c7a 100644
--- a/Code/Mantid/docs/source/algorithms/PoldiFitPeaks1D-v2.rst
+++ b/Code/Mantid/docs/source/algorithms/PoldiFitPeaks1D-v2.rst
@@ -13,6 +13,8 @@ Version two of PoldiFitPeaks1D was introduced to solve problems with overlapping
Another thing that's different from version 1 of the algorithm is the background description. When peaks overlap, the description with a quadratic function is not particularly suitable. Instead, Chebyshev-polynomes of degrees 0, 1 and 2 are fitted and the best solution (with respect to quality of the fit) is selected automatically.
+Furthermore, after fitting peaks are inspected for meaningful results. Peaks with intensities below zero, too narrow or too broad profiles (the upper limit is specified by the MaximumRelativeFwhm-parameters) are excluded.
+
Usage
-----