Re #4158. Changed functions in CurveFitting

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

@@ -5,6 +5,7 @@
 // Includes
 //----------------------------------------------------------------------
 #include "MantidAPI/DllConfig.h"
+#include "MantidKernel/PropertyManager.h"
 
 #include <stdexcept>
 
@@ -41,7 +42,7 @@ namespace API
     File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
     Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class MANTID_API_DLL FunctionDomain
+class MANTID_API_DLL FunctionDomain: public Kernel::PropertyManager
 {
 public:
   /// Virtual destructor
@@ -52,6 +53,9 @@ class MANTID_API_DLL FunctionDomain
   virtual void reset() const {}
 };
 
+/// typedef for a shared pointer
+typedef boost::shared_ptr<FunctionDomain> FunctionDomain_sptr;
+
 } // namespace API
 } // namespace Mantid
 

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

@@ -45,10 +45,14 @@ namespace API
 class MANTID_API_DLL FunctionValues
 {
 public:
+  /// Default constructor.
+  FunctionValues(){}
   /// Constructor.
   FunctionValues(const FunctionDomain& domain);
   /// Copy constructor.
   FunctionValues(const FunctionValues& values);
+  /// Reset the values to match a new domain.
+  void reset(const FunctionDomain& domain);
   /// Return the number of points, values, etc in the domain
   size_t size() const {return m_calculated.size();}
   /// store i-th calculated value. 0 <= i < size()
@@ -77,6 +81,9 @@ class MANTID_API_DLL FunctionValues
   std::vector<double> m_weights; ///< buffer for fitting weights (reciprocal errors)
 };
 
+/// typedef for a shared pointer
+typedef boost::shared_ptr<FunctionValues> FunctionValues_sptr;
+
 } // namespace API
 } // namespace Mantid
 

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

@@ -47,17 +47,35 @@ class MANTID_API_DLL ICostFunction
   virtual std::string name() const = 0;
 
   /// Get short name of minimizer - useful for say labels in guis
-  virtual std::string shortName() const {return "Quality";};
-
-  /// 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) = 0;
+  virtual std::string shortName() const {return "Quality";}
+
+  /// Get i-th parameter
+  /// @param i :: Index of a parameter
+  /// @return :: Value of the parameter
+  virtual double getParameter(size_t i)const = 0;
+  /// Set i-th parameter
+  /// @param i :: Index of a parameter
+  /// @param value :: New value of the parameter
+  virtual void setParameter(size_t i, const double& value) = 0;
+  /// Number of parameters
+  virtual size_t nParams()const = 0;
+
+  /// Calculate value of cost function
+  virtual double val() const = 0;
 
   /// 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) = 0;
+  /// @param der :: Container to output the derivatives
+  virtual void deriv(std::vector<double>& der) const = 0;
+
+  /// 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 = 0;
 };
 
+/// define a shared pointer to a cost function
+typedef boost::shared_ptr<ICostFunction> ICostFunction_sptr;
+
 /**
  * Macro for declaring a new type of cost functions to be used with the CostFunctionFactory
  */

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

@@ -358,7 +358,7 @@ class MANTID_API_DLL IFunction
   virtual void declareParameter(const std::string& name, double initValue = 0, const std::string& description="") = 0;
 
   /// Calculate numerical derivatives
-  void calNumericalDeriv(const FunctionDomain& domain, Jacobian& out){}
+  void calNumericalDeriv(const FunctionDomain& domain, Jacobian& out);
 
   /// Create an instance of a tie without actually tying it to anything
   //virtual ParameterTie* createTie(const std::string& parName);
@@ -368,6 +368,11 @@ class MANTID_API_DLL IFunction
   friend class ParameterTie;
   friend class CompositeFunction;
 
+  /// Values storage for numeric derivatives
+  FunctionValues m_minusStep;
+  /// Values storage for numeric derivatives
+  FunctionValues m_plusStep;
+
   /// Pointer to a function handler
   FunctionHandler* m_handler;
 

Code/Mantid/Framework/API/inc/MantidAPI/IFunction1D.h

@@ -117,12 +117,6 @@ class MANTID_API_DLL IFunction1D: public virtual IFunction
   virtual void function(const FunctionDomain& domain,FunctionValues& values)const;
   void functionDeriv(const FunctionDomain& domain, Jacobian& jacobian);
 
-  //boost::shared_ptr<API::MatrixWorkspace> createCalculatedWorkspace(
-  //  boost::shared_ptr<const API::MatrixWorkspace> inWS, 
-  //  size_t wi,
-  //  const std::vector<double>& sd = std::vector<double>()
-  //  );
-
 protected:
 
   /// Function you want to fit to.

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

@@ -6,7 +6,7 @@
 //----------------------------------------------------------------------
 #include "MantidAPI/DllConfig.h"
 #include "MantidAPI/ParamFunction.h"
-#include "MantidAPI/IFunctionMW.h"
+#include "MantidAPI/IFunction1D.h"
 
 namespace Mantid
 {
@@ -40,7 +40,7 @@ namespace API
     File change history is stored at: <https://svn.mantidproject.org/mantid/trunk/Code/Mantid>.
     Code Documentation is available at: <http://doxygen.mantidproject.org>
 */
-class MANTID_API_DLL IFunctionWithLocation : public ParamFunction, public IFunctionMW
+class MANTID_API_DLL IFunctionWithLocation : public ParamFunction, public IFunction1D
 {
 public:
   /// Returns the centre of the function, which may be something as simple as the centre of

Code/Mantid/Framework/API/src/FunctionValues.cpp

@@ -16,11 +16,7 @@ namespace API
    */
   FunctionValues::FunctionValues(const FunctionDomain& domain)
   {
-    if (domain.size() == 0)
-    {
-      throw std::invalid_argument("FunctionValues cannot have zero size.");
-    }
-    m_calculated.resize(domain.size());
+    reset(domain);
   }
 
   /** Copy constructor.
@@ -33,6 +29,16 @@ namespace API
   {
   }
 
+  /// Reset the values to match a new domain.
+  void FunctionValues::reset(const FunctionDomain& domain)
+  {
+    if (domain.size() == 0)
+    {
+      throw std::invalid_argument("FunctionValues cannot have zero size.");
+    }
+    m_calculated.resize(domain.size());
+  }
+
   /**
    * Get a pointer to calculated data at index i
    * @param i :: Index.

Code/Mantid/Framework/API/src/IFunction.cpp

@@ -409,5 +409,58 @@ void IFunction::Attribute::fromString(const std::string& str)
   apply(tmp);
 }
 
+/** Calculate numerical derivatives.
+ * @param out :: Derivatives
+ * @param xValues :: X values for data points
+ * @param nData :: Number of data points
+ */
+void IFunction::calNumericalDeriv(const FunctionDomain& domain, Jacobian& jacobian)
+{
+    const double minDouble = std::numeric_limits<double>::min();
+    const double epsilon = std::numeric_limits<double>::epsilon();
+    double stepPercentage = 0.001; // step percentage
+    double step; // real step
+    double cutoff = 100.0*minDouble/stepPercentage;
+    size_t nParam = nParams();
+    size_t nData = domain.size();
+
+    // allocate memory if not already done
+    if (m_minusStep.size() != domain.size())
+    {
+      m_minusStep.reset(domain);
+      m_plusStep.reset(domain);
+    }
+
+    function(domain,m_minusStep);
+
+    for (size_t iP = 0; iP < nParam; iP++)
+    {
+      if ( !isFixed(iP) )
+      {
+        const double& val = getParameter(iP);
+        if (fabs(val) < cutoff)
+        {
+          step = epsilon;
+        }
+        else
+        {
+          step = val*stepPercentage;
+        }
+
+        double paramPstep = val + step;
+        setParameter(iP, paramPstep);
+        function(domain,m_plusStep);
+
+        step = paramPstep - val;
+        setParameter(iP, val);
+
+        for (size_t i = 0; i < nData; i++) {
+          jacobian.set(i,iP, 
+            (m_plusStep.getCalculated(i) - m_minusStep.getCalculated(i))/step);
+        }
+      }
+    }
+}
+
 } // namespace API
 } // namespace Mantid

Code/Mantid/Framework/API/src/IFunction1D.cpp

@@ -179,63 +179,6 @@ void IFunction1D::functionDeriv1D(Jacobian*, const double*, const size_t)
 //      return ws;
 //}
 
-/** Calculate numerical derivatives.
- * @param out :: Derivatives
- * @param xValues :: X values for data points
- * @param nData :: Number of data points
- */
-//void IFunction1D::calNumericalDeriv(FunctionDomain1D& domain, Jacobian& jacobian)
-//{
-    //const double minDouble = std::numeric_limits<double>::min();
-    //const double epsilon = std::numeric_limits<double>::epsilon();
-    //double stepPercentage = 0.001; // step percentage
-    //double step; // real step
-    //double cutoff = 100.0*minDouble/stepPercentage;
-    //size_t nParam = nParams();
-
-    //// allocate memory if not already done
-    //if (m_tmpFunctionOutputMinusStep.size() != domain.size())
-    //{
-    //  m_tmpFunctionOutputMinusStep.resize(domain.size());
-    //  m_tmpFunctionOutputPlusStep.resize(domain.size());
-    //}
-
-    //functionMW(m_tmpFunctionOutputMinusStep.get(), xValues, nData);
-
-    //for (size_t iP = 0; iP < nParam; iP++)
-    //{
-    //  if ( isActive(iP) )
-    //  {
-    //    const double& val = getParameter(iP);
-    //    if (fabs(val) < cutoff)
-    //    {
-    //      step = epsilon;
-    //    }
-    //    else
-    //    {
-    //      step = val*stepPercentage;
-    //    }
-
-    //    //double paramMstep = val - step;
-    //    //setParameter(iP, paramMstep);
-    //    //function(m_tmpFunctionOutputMinusStep.get(), xValues, nData);
-
-    //    double paramPstep = val + step;
-    //    setParameter(iP, paramPstep);
-    //    functionMW(m_tmpFunctionOutputPlusStep.get(), xValues, nData);
-
-    //    step = paramPstep - val;
-    //    setParameter(iP, val);
-
-    //    for (size_t i = 0; i < nData; i++) {
-    //     // out->set(i,iP, 
-    //     //   (m_tmpFunctionOutputPlusStep[i]-m_tmpFunctionOutputMinusStep[i])/(2.0*step));
-    //      out->set(i,iP, 
-    //        (m_tmpFunctionOutputPlusStep[i]-m_tmpFunctionOutputMinusStep[i])/step);
-    //    }
-    //  }
-    //}
-//}
 
 } // namespace API
 } // namespace Mantid

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

@@ -9,6 +9,7 @@
 #include "MantidAPI/FrameworkManager.h"
 #include "MantidAPI/WorkspaceFactory.h"
 #include "MantidAPI/ParamFunction.h"
+#include "MantidAPI/IFunction1D.h"
 
 using namespace Mantid;
 using namespace Mantid::API;
@@ -148,7 +149,7 @@ class Gauss: public IPeakFunction
 };
 
 
-class Linear: public ParamFunction, public IFunctionMW
+class Linear: public ParamFunction, public IFunction1D
 {
 public:
   Linear()
@@ -180,7 +181,7 @@ class Linear: public ParamFunction, public IFunctionMW
 
 };
 
-class Cubic: public ParamFunction, public IFunctionMW
+class Cubic: public ParamFunction, public IFunction1D
 {
 public:
   Cubic()

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -7,10 +7,12 @@ set ( SRC_FILES
 	src/BoundaryConstraint.cpp
 	src/Chebyshev.cpp
 	src/Convolution.cpp
+	src/CostFuncFitting.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
@@ -64,10 +66,12 @@ set ( INC_FILES
 	inc/MantidCurveFitting/BoundaryConstraint.h
 	inc/MantidCurveFitting/Chebyshev.h
 	inc/MantidCurveFitting/Convolution.h
+	inc/MantidCurveFitting/CostFuncFitting.h
 	inc/MantidCurveFitting/CostFuncIgnorePosPeaks.h
 	inc/MantidCurveFitting/CostFuncLeastSquares.h
 	inc/MantidCurveFitting/DeltaFunction.h
 	inc/MantidCurveFitting/DiffSphere.h
+	inc/MantidCurveFitting/DerivMinimizer.h
 	inc/MantidCurveFitting/DllConfig.h
 	inc/MantidCurveFitting/ExpDecay.h
 	inc/MantidCurveFitting/ExpDecayMuon.h
@@ -78,6 +82,7 @@ set ( INC_FILES
 	inc/MantidCurveFitting/FlatBackground.h
 	inc/MantidCurveFitting/FuncMinimizerFactory.h
 	inc/MantidCurveFitting/GSLFunctions.h
+	inc/MantidCurveFitting/GSLJacobian.h
 	inc/MantidCurveFitting/GausDecay.h
 	inc/MantidCurveFitting/GausOsc.h
 	inc/MantidCurveFitting/Gaussian.h

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

@@ -67,8 +67,8 @@ namespace Mantid
       /// overwrite IFunction base class methods
       std::string name()const{return "BackToBackExponential";}
       virtual const std::string category() const { return "Peak";}
-      virtual void functionMW(double* out, const double* xValues, const size_t nData)const;
-      virtual void functionDerivMW(API::Jacobian* out, const double* xValues, const size_t nData);
+      virtual void function1D(double* out, const double* xValues, const size_t nData)const;
+      virtual void functionDeriv1D(API::Jacobian* out, const double* xValues, const size_t nData);
 
     protected:
       /// overwrite IFunction base class method, which declare function parameters

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

@@ -4,9 +4,8 @@
 //----------------------------------------------------------------------
 // Includes
 //----------------------------------------------------------------------
-
 #include "MantidCurveFitting/UserFunction.h"
-#include "MantidAPI/IFitFunction.h"
+#include "MantidAPI/IFunction1D.h"
 #include "MantidKernel/Logger.h"
 #include "MantidKernel/cow_ptr.h"
 #include "MantidCurveFitting/BoundaryConstraint.h"
@@ -87,9 +86,9 @@ namespace Mantid
 
       virtual const std::string category() const { return "Peak";}
 
-      void functionMW  (double *out, const double *xValues, const size_t nData)const ;
+      void function1D  (double *out, const double *xValues, const size_t nData)const ;
 
-      void functionDerivMW  (API::Jacobian  *out, const double *xValues, const size_t nData);
+      void functionDeriv1D  (API::Jacobian  *out, const double *xValues, const size_t nData);
 
 
       size_t   nAttributes () const