Refs #12777. Maximum peak width needs to be a parameter.

Updated tests and documentation as well.

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)

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();

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");

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() {

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
 -----