Re #2702. Changed FindPeaks to make use of FunctionProperty.

Also removed implicit conversion of a function to a string.

Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h

@@ -225,8 +225,6 @@ class MANTID_API_DLL IFunction
   virtual std::string name()const = 0;
   /// Writes itself into a string
   virtual std::string asString()const;
-  /// The string operator
-  virtual operator std::string()const{return asString();}
   /// Set the workspace. Make 
   /// @param ws :: Shared pointer to a workspace
   virtual void setWorkspace(boost::shared_ptr<const Workspace> ws) = 0;

Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/FindPeaks.h

@@ -93,6 +93,8 @@ class DLLExport FindPeaks : public API::Algorithm
 
   bool checkFitResultParameterNames(std::vector<std::string> paramnames, std::string backgroundtype, std::string &errormessage);
 
+  void createFunctions(const std::string& backgroundtype);
+
   /// The number of smoothing iterations. Set to 5, the optimum value according to Mariscotti.
   static const int g_z = 5;
 
@@ -108,6 +110,11 @@ class DLLExport FindPeaks : public API::Algorithm
   bool singleSpectrum; ///<flag for if only a single spectrum is present
   bool mHighBackground; ///<flag for find relatively weak peak in high background
 
+  // Functions for reused 
+  API::IFitFunction_sptr m_peakFunction;
+  API::IFitFunction_sptr m_backgroundFunction;
+  API::IFitFunction_sptr m_peakAndBackgroundFunction;
+
   unsigned int minGuessedPeakWidth;
   unsigned int maxGuessedPeakWidth;
   unsigned int stepGuessedPeakWidth;

Code/Mantid/Framework/Algorithms/src/FindPeaks.cpp

@@ -20,6 +20,7 @@ FindPeaks uses the [[SmoothData]] algorithm to, well, smooth the data - a necess
 #include "MantidKernel/ArrayProperty.h"
 #include "MantidKernel/VectorHelper.h"
 #include "MantidAPI/WorkspaceValidators.h"
+#include "MantidAPI/FunctionFactory.h"
 #include "MantidDataObjects/Workspace2D.h"
 #include <boost/algorithm/string.hpp>
 #include <numeric>
@@ -243,6 +244,9 @@ void FindPeaks::exec()
   // c) Background
   std::string backgroundtype = getProperty("BackgroundType");
 
+  // c.5) Create functions
+  createFunctions(backgroundtype);
+
   // d) Choice of fitting approach
   mHighBackground = getProperty("HighBackground");
 
@@ -806,34 +810,43 @@ void FindPeaks::fitPeakOneStep(const API::MatrixWorkspace_sptr &input, const int
     // b) Guess sigma
     const double in_sigma = (i0 + width < X.size()) ? X[i0 + width] - X[i0] : 0.;
 
-    // c) Construct Function string
-    std::stringstream ss;
+    // c) Set initial fitting parameters
     if (backgroundtype.compare("Linear") == 0)
     {
-      ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma="
-          << in_sigma << ";name=LinearBackground,A0=" << in_bg0 << ",A1=" << in_bg1;
+      m_peakAndBackgroundFunction->setParameter("f0.Height", in_height);
+      m_peakAndBackgroundFunction->setParameter("f0.PeakCentre", in_centre);
+      m_peakAndBackgroundFunction->setParameter("f0.Sigma", in_sigma);
+      m_peakAndBackgroundFunction->setParameter("f1.A0", in_bg0);
+      m_peakAndBackgroundFunction->setParameter("f1.A1", in_bg1);
+      //ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma="
+      //    << in_sigma << ";name=LinearBackground,A0=" << in_bg0 << ",A1=" << in_bg1;
     }
     else if (backgroundtype.compare("Quadratic") == 0)
     {
-      ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma="
-          << in_sigma << ";name=QuadraticBackground,A0=" << in_bg0 << ",A1=" << in_bg1 << ",A2="
-          << in_bg2;
+      m_peakAndBackgroundFunction->setParameter("f0.Height", in_height);
+      m_peakAndBackgroundFunction->setParameter("f0.PeakCentre", in_centre);
+      m_peakAndBackgroundFunction->setParameter("f0.Sigma", in_sigma);
+      m_peakAndBackgroundFunction->setParameter("f1.A0", in_bg0);
+      m_peakAndBackgroundFunction->setParameter("f1.A1", in_bg1);
+      m_peakAndBackgroundFunction->setParameter("f1.A2", in_bg2);
+      //ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma="
+      //    << in_sigma << ";name=QuadraticBackground,A0=" << in_bg0 << ",A1=" << in_bg1 << ",A2="
+      //    << in_bg2;
     }
     else
     {
       g_log.error() << "Background type " << backgroundtype << " is not supported in FindPeak.cpp!"
           << std::endl;
       throw std::invalid_argument("Background type is not supported in FindPeak.cpp");
     }
-    std::string function = ss.str();
-    g_log.debug() << "  Function: " << function << "; Background Type = " << backgroundtype << std::endl;
+    g_log.debug() << "  Function: " << *m_peakAndBackgroundFunction << "; Background Type = " << backgroundtype << std::endl;
 
     // d) complete fit
     fit->setProperty("StartX", (X[i0] - 5 * (X[i0] - X[i2])));
     fit->setProperty("EndX", (X[i0] + 5 * (X[i0] - X[i2])));
     fit->setProperty("Minimizer", "Levenberg-Marquardt");
     fit->setProperty("CostFunction", "Least squares");
-    fit->setPropertyValue("Function", function);
+    fit->setProperty("Function", m_peakAndBackgroundFunction);
 
     // e) Fit and get result
     fit->executeAsSubAlg();
@@ -986,31 +999,34 @@ void FindPeaks::fitPeakHighBackground(const API::MatrixWorkspace_sptr &input, co
   fit->setProperty("WorkspaceIndex", 0);
   fit->setProperty("MaxIterations", 50);
 
-  // c) Construct Function string
-  std::stringstream ss;
+  // c) Set initial fitting parameters
   if (backgroundtype.compare("Linear") == 0)
   {
-    ss << "name=LinearBackground,A0=" << in_bg0 << ",A1=" << in_bg1;
+    m_backgroundFunction->setParameter("A0", in_bg0);
+    m_backgroundFunction->setParameter("A1", in_bg1);
+    //ss << "name=LinearBackground,A0=" << in_bg0 << ",A1=" << in_bg1;
   }
   else if (backgroundtype.compare("Quadratic") == 0)
   {
-    ss << "name=QuadraticBackground,A0=" << in_bg0 << ",A1=" << in_bg1 << ",A2="<< in_bg2;
+    m_backgroundFunction->setParameter("A0", in_bg0);
+    m_backgroundFunction->setParameter("A1", in_bg1);
+    m_backgroundFunction->setParameter("A2", in_bg2);
+    //ss << "name=QuadraticBackground,A0=" << in_bg0 << ",A1=" << in_bg1 << ",A2="<< in_bg2;
   }
   else
   {
     g_log.error() << "Background type " << backgroundtype << " is not supported in FindPeak.cpp!"
         << std::endl;
     throw std::invalid_argument("Background type is not supported in FindPeak.cpp");
   }
-  std::string function = ss.str();
-  g_log.debug() << "Background Type = " << backgroundtype << "  Function: " << function << std::endl;
+  g_log.debug() << "Background Type = " << backgroundtype << "  Function: " << *m_backgroundFunction << std::endl;
 
   // d) complete fit
   fit->setProperty("StartX", (X[i0] - 5 * (X[i0] - X[i2])));
   fit->setProperty("EndX", (X[i0] + 5 * (X[i0] - X[i2])));
   fit->setProperty("Minimizer", "Levenberg-Marquardt");
   fit->setProperty("CostFunction", "Least squares");
-  fit->setPropertyValue("Function", function);
+  fit->setProperty("Function", m_backgroundFunction);
 
   // e) Fit and get result of fitting background
   fit->executeAsSubAlg();
@@ -1098,19 +1114,21 @@ void FindPeaks::fitPeakHighBackground(const API::MatrixWorkspace_sptr &input, co
     double in_centre = xPeak;
     double in_height = vPeak;
 
-    // c) Construct Function string
-    std::stringstream ss;
-    ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma=" << in_sigma;
-    std::string function = ss.str();
+    // c) Set initial fitting parameters
+    m_peakFunction->setParameter("Height", in_height);
+    m_peakFunction->setParameter("PeakCentre", in_centre);
+    m_peakFunction->setParameter("Sigma", in_sigma);
+    //ss << "name=Gaussian,Height=" << in_height << ",PeakCentre=" << in_centre << ",Sigma=" << in_sigma;
+    //std::string function = ss.str();
 
     // d) Complete fit
     gfit->setProperty("StartX", (X[i4] - 5 * (X[i0] - X[i2])));
     gfit->setProperty("EndX",   (X[i4] + 5 * (X[i0] - X[i2])));
     gfit->setProperty("Minimizer", "Levenberg-Marquardt");
     gfit->setProperty("CostFunction", "Least squares");
-    gfit->setPropertyValue("Function", function);
+    gfit->setProperty("Function", m_peakFunction);
 
-    g_log.debug() << "Function: " << function << "  From " << (X[i4] - 5 * (X[i0] - X[i2]))
+    g_log.debug() << "Function: " << *m_peakFunction<< "  From " << (X[i4] - 5 * (X[i0] - X[i2]))
         << "  to " << (X[i4] + 5 * (X[i0] - X[i2])) << std::endl;
 
     // e) Fit and get result
@@ -1187,33 +1205,42 @@ void FindPeaks::fitPeakHighBackground(const API::MatrixWorkspace_sptr &input, co
   lastfit->setProperty("WorkspaceIndex", spectrum);
   lastfit->setProperty("MaxIterations", 50);
 
-  // c) Construct Function string
-  std::stringstream ss2;
+  // c) Set initial fitting parameters
   if (backgroundtype.compare("Linear") == 0)
   {
-    ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
-        << bestsigma << ";name=LinearBackground,A0=" << a0 << ",A1=" << a1;
+    m_peakAndBackgroundFunction->setParameter("f0.Height", bestheight);
+    m_peakAndBackgroundFunction->setParameter("f0.PeakCentre", bestcenter);
+    m_peakAndBackgroundFunction->setParameter("f0.Sigma", bestsigma);
+    m_peakAndBackgroundFunction->setParameter("f1.A0", a0);
+    m_peakAndBackgroundFunction->setParameter("f1.A1", a1);
+    //ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
+    //    << bestsigma << ";name=LinearBackground,A0=" << a0 << ",A1=" << a1;
   }
   else if (backgroundtype.compare("Quadratic") == 0)
   {
-    ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
-        << bestsigma << ";name=QuadraticBackground,A0=" << a0 << ",A1=" << a1 << ",A2=" << a2;
+    m_peakAndBackgroundFunction->setParameter("f0.Height", bestheight);
+    m_peakAndBackgroundFunction->setParameter("f0.PeakCentre", bestcenter);
+    m_peakAndBackgroundFunction->setParameter("f0.Sigma", bestsigma);
+    m_peakAndBackgroundFunction->setParameter("f1.A0", a0);
+    m_peakAndBackgroundFunction->setParameter("f1.A1", a1);
+    m_peakAndBackgroundFunction->setParameter("f1.A2", a2);
+    //ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
+    //    << bestsigma << ";name=QuadraticBackground,A0=" << a0 << ",A1=" << a1 << ",A2=" << a2;
   }
   else
   {
     g_log.error() << "Background type " << backgroundtype << " is not supported in FindPeak.cpp!"
         << std::endl;
     throw std::invalid_argument("Background type is not supported in FindPeak.cpp");
   }
-  function = ss2.str();
-  g_log.debug() << "(High Background) Final Fit Function: " << function << std::endl;
+  g_log.debug() << "(High Background) Final Fit Function: " << *m_peakAndBackgroundFunction << std::endl;
 
   // d) complete fit
   lastfit->setProperty("StartX", (X[i4] - 2 * (X[i0] - X[i2])));
   lastfit->setProperty("EndX", (X[i4] + 2 * (X[i0] - X[i2])));
   lastfit->setProperty("Minimizer", "Levenberg-Marquardt");
   lastfit->setProperty("CostFunction", "Least squares");
-  lastfit->setPropertyValue("Function", function);
+  lastfit->setProperty("Function", m_peakAndBackgroundFunction);
 
   // e) Fit and get result
   lastfit->executeAsSubAlg();
@@ -1328,6 +1355,35 @@ bool FindPeaks::checkFitResultParameterNames(std::vector<std::string> paramnames
   return correct;
 }
 
+/**
+ * Create the functions for fitting.
+ * @param backgroundtype :: Type of the function to fit the background.
+ */
+void FindPeaks::createFunctions(const std::string& backgroundtype)
+{
+  m_peakFunction.reset(API::FunctionFactory::Instance().createFunction("Gaussian"));
+  if (backgroundtype.compare("Linear") == 0)
+  {
+    m_backgroundFunction.reset(API::FunctionFactory::Instance().createFunction("LinearBackground"));
+    m_peakAndBackgroundFunction.reset(API::FunctionFactory::Instance().createInitialized("name=Gaussian;name=LinearBackground"));
+    //ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
+    //    << bestsigma << ";name=LinearBackground,A0=" << a0 << ",A1=" << a1;
+  }
+  else if (backgroundtype.compare("Quadratic") == 0)
+  {
+    m_backgroundFunction.reset(API::FunctionFactory::Instance().createFunction("QuadraticBackground"));
+    m_peakAndBackgroundFunction.reset(API::FunctionFactory::Instance().createInitialized("name=Gaussian;name=QuadraticBackground"));
+    //ss2 << "name=Gaussian,Height=" << bestheight << ",PeakCentre=" << bestcenter << ",Sigma="
+    //    << bestsigma << ";name=QuadraticBackground,A0=" << a0 << ",A1=" << a1 << ",A2=" << a2;
+  }
+  else
+  {
+    g_log.error() << "Background type " << backgroundtype << " is not supported in FindPeak.cpp!"
+        << std::endl;
+    throw std::invalid_argument("Background type is not supported in FindPeak.cpp");
+  }
+}
+
 
 } // namespace Algorithms
 } // namespace Mantid

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/Convolution.h

@@ -121,6 +121,8 @@ namespace Mantid
       /// overwrite IFunction base class methods
       std::string name()const{return "Convolution";}
       virtual const std::string category() const { return "General";}
+      /// Writes itself into a string
+      std::string asString()const;
       void functionMW(double* out, const double* xValues, const size_t nData)const;
       void functionDerivMW(API::Jacobian* out, const double* xValues, const size_t nData);
 
@@ -132,8 +134,6 @@ namespace Mantid
     protected:
       /// overwrite IFunction base class method, which declare function parameters
       virtual void init();
-      /// Writes itself into a string
-      std::string asString()const;
 
     private:
       /// To keep the Fourier transform of the resolution function (divided by the step in xValues)

Code/Mantid/Framework/CurveFitting/src/Fit.cpp

@@ -323,7 +323,7 @@ namespace CurveFitting
     // if Constraints property isn't empty change the function by adding the constraints to it
     if (!inputConstraints.empty())
     {
-      function_input = *m_function;
+      function_input = m_function->asString();
       std::string::size_type i = function_input.find_last_not_of(" \t\n\r");
       if (i == std::string::npos) return;
       if (function_input[i] == ';')
@@ -361,7 +361,7 @@ namespace CurveFitting
     {
       if (function_input.empty())
       {
-        function_input = *m_function;
+        function_input = m_function->asString();
       }
       if (function_input.find(';') != std::string::npos)
       {

Code/Mantid/Framework/CurveFitting/src/GenericFit.cpp

@@ -109,8 +109,9 @@ namespace CurveFitting
 
     Progress prog(this,0.0,1.0,maxInterations?maxInterations:1);
 
-    std::string funIni = getProperty("Function");
-    m_function.reset( API::FunctionFactory::Instance().createInitialized(funIni) );
+    //std::string funIni = getProperty("Function");
+    //m_function.reset( API::FunctionFactory::Instance().createInitialized(funIni) );
+    m_function = getProperty("Function");
 
     if (m_function.get() == NULL)
     {
@@ -281,7 +282,7 @@ namespace CurveFitting
     setProperty("OutputStatus", reportOfFit);
     setProperty("OutputChi2overDoF", finalCostFuncVal);
     setProperty("Minimizer", methodUsed);
-    setPropertyValue("Function",*m_function);
+    setProperty("Function",m_function);
 
 
     // if Output property is specified output additional workspaces

Code/Mantid/Framework/CurveFitting/test/BackToBackExponentialTest.h

@@ -228,7 +228,7 @@ class BackToBackExponentialTest : public CxxTest::TestSuite
     fnWithBk.addFunction(bk);
 
     //alg2.setFunction(fnWithBk);
-    alg2.setPropertyValue("Function",fnWithBk);
+    alg2.setPropertyValue("Function",fnWithBk.asString());
 
     // execute fit
     TS_ASSERT_THROWS_NOTHING(

Code/Mantid/Framework/CurveFitting/test/BoundaryConstraintTest.h

@@ -154,7 +154,7 @@ class BoundaryConstraintTest : public CxxTest::TestSuite
     TS_ASSERT( !bc->hasLower() );
 
     gaus.addConstraint(bc);
-    IFitFunction* fun = FunctionFactory::Instance().createInitialized(gaus);
+    IFitFunction* fun = FunctionFactory::Instance().createInitialized(gaus.asString());
     TS_ASSERT(fun);
 
     IConstraint* c = fun->getConstraint(2);
@@ -185,7 +185,7 @@ class BoundaryConstraintTest : public CxxTest::TestSuite
     bcHeight->initialize(&gaus,exprHeight);
     gaus.addConstraint(bcHeight);
 
-    IFitFunction* fun = FunctionFactory::Instance().createInitialized(gaus);
+    IFitFunction* fun = FunctionFactory::Instance().createInitialized(gaus.asString());
     TS_ASSERT(fun);
 
     IConstraint* c = fun->getConstraint(2);

Code/Mantid/Framework/CurveFitting/test/ChebyshevTest.h

@@ -67,7 +67,7 @@ class ChebyshevTest : public CxxTest::TestSuite
 
     Chebyshev cheb;
     cheb.setAttribute("n",IFitFunction::Attribute(3));
-    fit.setPropertyValue("Function",cheb);
+    fit.setPropertyValue("Function",cheb.asString());
 
     fit.execute();
     IFitFunction::Attribute StartX = cheb.getAttribute("StartX");

Code/Mantid/Framework/CurveFitting/test/CompositeFunctionTest.h

@@ -234,7 +234,7 @@ class CompositeFunctionTest : public CxxTest::TestSuite
     alg.setPropertyValue("WorkspaceIndex","0");
     alg.setPropertyValue("Output","out");
     //alg.setFunction(mfun);
-    alg.setPropertyValue("Function",mfun);
+    alg.setPropertyValue("Function",mfun.asString());
     TS_ASSERT_THROWS_NOTHING(alg.execute());
     TS_ASSERT(alg.isExecuted());
     WS_type outWS = getWS("out_Workspace");

Code/Mantid/Framework/CurveFitting/test/ConvolutionTest.h

@@ -204,7 +204,7 @@ class ConvolutionTest : public CxxTest::TestSuite
     TS_ASSERT_EQUALS(conv.parameterLocalName(6),"f1.h");
     TS_ASSERT_EQUALS(conv.parameterLocalName(10),"f2.s");
 
-    IFitFunction* fun = FunctionFactory::Instance().createInitialized(conv);
+    IFitFunction* fun = FunctionFactory::Instance().createInitialized(conv.asString());
     TS_ASSERT(fun);
 
     Convolution* conv1 = dynamic_cast<Convolution*>(fun);

Code/Mantid/Framework/CurveFitting/test/ExpDecayMuonTest.h

@@ -83,7 +83,7 @@ class ExpDecayMuonTest : public CxxTest::TestSuite
     fn.initialize();
 
     //alg2.setFunction(fn);
-    alg2.setPropertyValue("Function",fn);
+    alg2.setPropertyValue("Function",fn.asString());
 
 
     // Set which spectrum to fit against and initial starting values

Code/Mantid/Framework/CurveFitting/test/ExpDecayOscTest.h

@@ -85,7 +85,7 @@ class ExpDecayOscTest : public CxxTest::TestSuite
     fn.initialize();
 
     //alg2.setFunction(fn);
-    alg2.setPropertyValue("Function",fn);
+    alg2.setPropertyValue("Function",fn.asString());
 
 
     // Set which spectrum to fit against and initial starting values

Code/Mantid/Framework/CurveFitting/test/ExpDecayTest.h

@@ -83,7 +83,7 @@ class ExpDecayTest : public CxxTest::TestSuite
     fn->initialize();
 
     //alg2.setFunction(fn);
-    alg2.setPropertyValue("Function",*fn);
+    alg2.setPropertyValue("Function",fn->asString());
 
 
     // Set which spectrum to fit against and initial starting values