Re #4158. Changed SimplexMinimizer.

mantidproject · Apr 2, 2012 · 4ace6a0 · 4ace6a0
1 parent 18d2aa5
commit 4ace6a0
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Showing 18 changed files with 618 additions and 279 deletions.
diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/FunctionDomain1D.h b/Code/Mantid/Framework/API/inc/MantidAPI/FunctionDomain1D.h
@@ -56,6 +56,10 @@ class MANTID_API_DLL FunctionDomain1D: public FunctionDomain
   std::vector<double> m_X; ///< vector of function arguments
 };
 
+/// typedef for a shared pointer to a FunctionDomain1D
+typedef boost::shared_ptr<FunctionDomain1D> FunctionDomain1D_sptr;
+typedef boost::shared_ptr<const FunctionDomain1D> FunctionDomain1D_const_sptr;
+
 } // namespace API
 } // namespace Mantid
 

diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h b/Code/Mantid/Framework/API/inc/MantidAPI/IFunction.h
@@ -349,6 +349,8 @@ class MANTID_API_DLL IFunction
   }
   /// Check if attribute attName exists
   virtual bool hasAttribute(const std::string& attName)const { (void)attName; return false;}
+  template<typename T>
+  void setAttributeValue(const std::string& attName,const T& value){setAttribute(attName,Attribute(value));}
 
   /// Set a function handler
   void setHandler(FunctionHandler* handler);

diff --git a/Code/Mantid/Framework/CurveFitting/CMakeLists.txt b/Code/Mantid/Framework/CurveFitting/CMakeLists.txt
@@ -1,73 +1,73 @@
 set ( SRC_FILES
   src/Abragam.cpp
-	src/BFGS_Minimizer.cpp
+#	src/BFGS_Minimizer.cpp
 	src/BackToBackExponential.cpp
 	src/BackgroundFunction.cpp
-	src/BivariateNormal.cpp
-	src/BoundaryConstraint.cpp
+#	src/BivariateNormal.cpp
+#	src/BoundaryConstraint.cpp
 	src/Chebyshev.cpp
-	src/Convolution.cpp
+#	src/Convolution.cpp
 	src/CostFuncFitting.cpp
-	src/CostFuncIgnorePosPeaks.cpp
+#	src/CostFuncIgnorePosPeaks.cpp
 	src/CostFuncLeastSquares.cpp
 	src/DeltaFunction.cpp
 	src/DiffSphere.cpp
 	src/DerivMinimizer.cpp
 	src/ExpDecay.cpp
 	src/ExpDecayMuon.cpp
 	src/ExpDecayOsc.cpp
-	src/FRConjugateGradientMinimizer.cpp
-	src/Fit.cpp
-	src/Fit1D.cpp
 	src/FlatBackground.cpp
+#	src/FRConjugateGradientMinimizer.cpp
+#	src/Fit.cpp 
+#	src/Fit1D.cpp
 	src/FuncMinimizerFactory.cpp
-	src/GSLFunctions.cpp
 	src/GausDecay.cpp
 	src/GausOsc.cpp
 	src/Gaussian.cpp
-	src/Gaussian1D.cpp
-	src/GaussianLinearBG1D.cpp
-	src/GenericFit.cpp
-	src/IkedaCarpenterPV.cpp
-	src/LevenbergMarquardtMinimizer.cpp
-	src/Linear.cpp
+	src/MuonFInteraction.cpp
+#	src/Gaussian1D.cpp
+#	src/GaussianLinearBG1D.cpp
+#	src/GenericFit.cpp
+	src/IFuncMinimizer.cpp
+#	src/NewFit.cpp
+#	src/IkedaCarpenterPV.cpp
+#	src/LevenbergMarquardtMinimizer.cpp
+#	src/Linear.cpp
 	src/LinearBackground.cpp
 	src/LogNormal.cpp
 	src/Lorentzian.cpp
-	src/Lorentzian1D.cpp
-	src/MultiBG.cpp
-	src/MuonFInteraction.cpp
-	src/NewFit.cpp
-	src/PRConjugateGradientMinimizer.cpp
-	src/PlotPeakByLogValue.cpp
-	src/ProductFunctionMW.cpp
+#	src/Lorentzian1D.cpp
+#	src/MultiBG.cpp
+#	src/PRConjugateGradientMinimizer.cpp
+#	src/PlotPeakByLogValue.cpp
+#	src/ProductFunctionMW.cpp
 	src/Quadratic.cpp
 	src/QuadraticBackground.cpp
 	src/Resolution.cpp
 	src/SCDPanelErrors.cpp
 	src/StaticKuboToyabe.cpp
 	src/SimplexMinimizer.cpp
-	src/SpecialFunctionHelper.cpp
+#	src/SpecialFunctionHelper.cpp
 	src/SplineBackground.cpp
 	src/StretchExp.cpp
 	src/StretchExpMuon.cpp
 	src/UserFunction.cpp
-	src/UserFunction1D.cpp
+#	src/UserFunction1D.cpp
 )
 
 set ( SRC_UNITY_IGNORE_FILES src/Fit1D.cpp src/GSLFunctions.cpp )
 
 set ( INC_FILES
   inc/MantidCurveFitting/Abragam.h
-	inc/MantidCurveFitting/BFGS_Minimizer.h
+#	inc/MantidCurveFitting/BFGS_Minimizer.h
 	inc/MantidCurveFitting/BackToBackExponential.h
 	inc/MantidCurveFitting/BackgroundFunction.h
-	inc/MantidCurveFitting/BivariateNormal.h
-	inc/MantidCurveFitting/BoundaryConstraint.h
+#	inc/MantidCurveFitting/BivariateNormal.h
+#	inc/MantidCurveFitting/BoundaryConstraint.h
 	inc/MantidCurveFitting/Chebyshev.h
-	inc/MantidCurveFitting/Convolution.h
+#	inc/MantidCurveFitting/Convolution.h
 	inc/MantidCurveFitting/CostFuncFitting.h
-	inc/MantidCurveFitting/CostFuncIgnorePosPeaks.h
+#	inc/MantidCurveFitting/CostFuncIgnorePosPeaks.h
 	inc/MantidCurveFitting/CostFuncLeastSquares.h
 	inc/MantidCurveFitting/DeltaFunction.h
 	inc/MantidCurveFitting/DiffSphere.h
@@ -76,92 +76,93 @@ set ( INC_FILES
 	inc/MantidCurveFitting/ExpDecay.h
 	inc/MantidCurveFitting/ExpDecayMuon.h
 	inc/MantidCurveFitting/ExpDecayOsc.h
-	inc/MantidCurveFitting/FRConjugateGradientMinimizer.h
-	inc/MantidCurveFitting/Fit.h
-	inc/MantidCurveFitting/Fit1D.h
 	inc/MantidCurveFitting/FlatBackground.h
+#	inc/MantidCurveFitting/FRConjugateGradientMinimizer.h
+#	inc/MantidCurveFitting/Fit.h
+#	inc/MantidCurveFitting/Fit1D.h
 	inc/MantidCurveFitting/FuncMinimizerFactory.h
-	inc/MantidCurveFitting/GSLFunctions.h
+	inc/MantidCurveFitting/Jacobian.h
 	inc/MantidCurveFitting/GSLJacobian.h
 	inc/MantidCurveFitting/GausDecay.h
 	inc/MantidCurveFitting/GausOsc.h
 	inc/MantidCurveFitting/Gaussian.h
-	inc/MantidCurveFitting/Gaussian1D.h
-	inc/MantidCurveFitting/GaussianLinearBG1D.h
-	inc/MantidCurveFitting/GenericFit.h
+#	inc/MantidCurveFitting/Gaussian1D.h
+#	inc/MantidCurveFitting/GaussianLinearBG1D.h
+#	inc/MantidCurveFitting/GenericFit.h
+#	inc/MantidCurveFitting/NewFit.h
 	inc/MantidCurveFitting/IFuncMinimizer.h
 	inc/MantidCurveFitting/IkedaCarpenterPV.h
-	inc/MantidCurveFitting/LevenbergMarquardtMinimizer.h
-	inc/MantidCurveFitting/Linear.h
+#	inc/MantidCurveFitting/LevenbergMarquardtMinimizer.h
+#	inc/MantidCurveFitting/Linear.h
 	inc/MantidCurveFitting/LinearBackground.h
 	inc/MantidCurveFitting/LogNormal.h
 	inc/MantidCurveFitting/Lorentzian.h
 	inc/MantidCurveFitting/Lorentzian1D.h
-	inc/MantidCurveFitting/MultiBG.h
 	inc/MantidCurveFitting/MuonFInteraction.h
-	inc/MantidCurveFitting/NewFit.h
-	inc/MantidCurveFitting/PRConjugateGradientMinimizer.h
-	inc/MantidCurveFitting/PlotPeakByLogValue.h
-	inc/MantidCurveFitting/ProductFunctionMW.h
+#	inc/MantidCurveFitting/MultiBG.h
+#	inc/MantidCurveFitting/PRConjugateGradientMinimizer.h
+#	inc/MantidCurveFitting/PlotPeakByLogValue.h
+#	inc/MantidCurveFitting/ProductFunctionMW.h
 	inc/MantidCurveFitting/Quadratic.h
 	inc/MantidCurveFitting/QuadraticBackground.h
 	inc/MantidCurveFitting/Resolution.h
 	inc/MantidCurveFitting/SCDPanelErrors.h
 	inc/MantidCurveFitting/StaticKuboToyabe.h
 	inc/MantidCurveFitting/SimplexMinimizer.h
-	inc/MantidCurveFitting/SpecialFunctionSupport.h
+#	inc/MantidCurveFitting/SpecialFunctionSupport.h
 	inc/MantidCurveFitting/SplineBackground.h
 	inc/MantidCurveFitting/StretchExp.h
 	inc/MantidCurveFitting/StretchExpMuon.h
 	inc/MantidCurveFitting/UserFunction.h
-	inc/MantidCurveFitting/UserFunction1D.h
+#	inc/MantidCurveFitting/UserFunction1D.h
 )
 
 set ( TEST_FILES
   test/AbragamTest.h
-	test/BackToBackExponentialTest.h
-	test/BivariateNormalTest.h
-	test/BoundaryConstraintTest.h
-	test/ChebyshevTest.h
-	test/CompositeFunctionTest.h
-	test/ConvolutionTest.h
 	test/DeltaFunctionTest.h
 	test/DiffSphereTest.h
-	test/ExpDecayTest.h
-	test/ExpDecayMuonTest.h
-	test/ExpDecayOscTest.h
-	test/FitTest.h
 	test/FlatBackgroundTest.h
-	test/FuncMinimizerFactoryTest.h
-	test/FunctionTest.h
-	test/FunctionFactoryTest.h
-	test/Gaussian1DTest.h
-	test/GausDecayTest.h
 	test/GausOscTest.h
-	test/Gaussian1DTest.h
-	test/GaussianTest.h
-	test/IkedaCarpenterPVTest.h
-	test/LinearBackgroundTest.h
-	test/LinearTest.h
-	test/LogNormalTest.h
-	test/Lorentzian1DTest.h
-	test/LorentzianTest.h
-	test/MultiBGTest.h
 	test/MuonFInteractionTest.h
-	test/NewFitTest.h
-	test/PlotPeakByLogValueTest.h
-	test/ProductFunctionMWTest.h
-	test/QuadraticBackgroundTest.h
-	test/QuadraticTest.h
-	test/ResolutionTest.h
 	test/SCDPanelErrorsTest.h
 	test/StaticKuboToyabeTest.h
-	test/SpecialFunctionSupportTest.h
-	test/SplineBackgroundTest.h
 	test/StretchExpMuonTest.h
-	test/StretchExpTest.h
-	test/UserFunction1DTest.h
-	test/UserFunctionTest.h
+#	test/BackToBackExponentialTest.h
+#	test/BivariateNormalTest.h
+#	test/BoundaryConstraintTest.h
+#	test/ChebyshevTest.h
+#	test/CompositeFunctionTest.h
+#	test/ConvolutionTest.h
+#	test/ExpDecayTest.h
+#	test/ExpDecayMuonTest.h
+#	test/ExpDecayOscTest.h
+#	test/FitTest.h
+#	test/NewFitTest.h
+#	test/FuncMinimizerFactoryTest.h
+#	test/FunctionTest.h
+#	test/FunctionFactoryTest.h
+#	test/Gaussian1DTest.h
+#	test/GausDecayTest.h
+#	test/GaussianTest.h
+#	test/IkedaCarpenterPVTest.h
+	test/LeastSquaresTest.h
+#	test/LinearBackgroundTest.h
+#	test/LinearTest.h
+#	test/LogNormalTest.h
+#	test/Lorentzian1DTest.h
+#	test/LorentzianTest.h
+#	test/MultiBGTest.h
+#	test/PlotPeakByLogValueTest.h
+#	test/ProductFunctionMWTest.h
+#	test/QuadraticBackgroundTest.h
+#	test/QuadraticTest.h
+#	test/ResolutionTest.h
+	test/SimplexTest.h
+#	test/SpecialFunctionSupportTest.h
+#	test/SplineBackgroundTest.h
+#	test/StretchExpTest.h
+#	test/UserFunction1DTest.h
+#	test/UserFunctionTest.h
 )
 
 

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CostFuncFitting.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CostFuncFitting.h
@@ -1,5 +1,5 @@
-#ifndef MANTID_CURVEFITTING_COSTFUNCLEASTSQUARES_H_
-#define MANTID_CURVEFITTING_COSTFUNCLEASTSQUARES_H_
+#ifndef MANTID_CURVEFITTING_COSTFUNCFITTING_H_
+#define MANTID_CURVEFITTING_COSTFUNCFITTING_H_
 
 //----------------------------------------------------------------------
 // Includes
@@ -41,7 +41,7 @@ namespace CurveFitting
 class DLLExport CostFuncFitting : public API::ICostFunction 
 {
 public:
-
+  
   /// Get i-th parameter
   /// @param i :: Index of a parameter
   /// @return :: Value of the parameter
@@ -66,13 +66,15 @@ class DLLExport CostFuncFitting : public API::ICostFunction
 protected:
 
   bool isValid() const;
+  void checkValidity() const;
 
   API::IFunction_sptr m_function;
   API::FunctionDomain_sptr m_domain;
   API::FunctionValues_sptr m_values;
+  std::vector<size_t> m_indexMap;
 };
 
 } // namespace CurveFitting
 } // namespace Mantid
 
-#endif /*MANTID_CURVEFITTING_COSTFUNCLEASTSQUARES_H_*/
+#endif /*MANTID_CURVEFITTING_COSTFUNCFITTING_H_*/
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CostFuncLeastSquares.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/CostFuncLeastSquares.h
@@ -4,7 +4,7 @@
 //----------------------------------------------------------------------
 // Includes
 //----------------------------------------------------------------------
-#include "MantidAPI/ICostFunction.h"
+#include "MantidCurveFitting/CostFuncFitting.h"
 
 namespace Mantid
 {
@@ -35,7 +35,7 @@ namespace CurveFitting
     File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
     Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class DLLExport CostFuncLeastSquares : public API::ICostFunction 
+class DLLExport CostFuncLeastSquares : public CostFuncFitting
 {
 public:
   /// Virtual destructor
@@ -50,13 +50,17 @@ class DLLExport CostFuncLeastSquares : public API::ICostFunction
   /// Get short name of minimizer - useful for say labels in guis
   virtual std::string shortName() const {return "Chi-sq";};
 
-  /// Calculate value of cost function from observed
-  /// and calculated values
-  virtual double val(const double* yData, const double* inverseError, double* yCal, const size_t& n);
+  /// Calculate value of cost function
+  virtual double val() const;
 
   /// Calculate the derivatives of the cost function
-  virtual void deriv(const double* yData, const double* inverseError, const double* yCal, 
-                     const double* jacobian, double* outDerivs, const size_t& p, const size_t& n);
+  /// @param der :: Container to output the derivatives
+  virtual void deriv(std::vector<double>& der) const;
+
+  /// Calculate the value and the derivatives of the cost function
+  /// @param der :: Container to output the derivatives
+  /// @return :: The value of the function
+  virtual double valAndDeriv(std::vector<double>& der) const;
 
 private:
   /// name of this minimizer

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/DerivMinimizer.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/DerivMinimizer.h
@@ -47,6 +47,8 @@ class DLLExport DerivMinimizer : public IFuncMinimizer
   /// Destructor
   ~DerivMinimizer();
 
+  /// Do one iteration.
+  bool iterate();
   /// Do the minimization.
   bool minimize();
   /// Return current value of the cost function

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IFuncMinimizer.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/IFuncMinimizer.h
@@ -56,9 +56,14 @@ class DLLExport IFuncMinimizer
   /// Get name of minimizer
   virtual std::string name() const = 0;
 
+  /// Do one iteration
+  virtual bool iterate() = 0;
+
   /// Perform iteration with minimizer and return info about how well this went
   /// using the GSL status integer system. See gsl_errno.h for details.
-  virtual bool minimize() = 0;
+  virtual bool minimize();
+
+  virtual std::string getError() const {return m_errorString;}
 
   /// Get value of cost function 
   virtual double costFunctionVal() = 0;
@@ -69,6 +74,8 @@ class DLLExport IFuncMinimizer
    * @param epsrel :: Is used to remove linear-dependent columns
    */
   virtual void calCovarianceMatrix(gsl_matrix * covar, double epsrel = 0.0001) = 0;
+protected:
+  std::string m_errorString;
 };
 
 } // namespace CurveFitting