Merge remote branch 'origin/feature/9358_gen_peak_enhance'

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

@@ -8,6 +8,7 @@
 #include "MantidDataObjects/Workspace2D.h"
 #include "MantidAPI/IPeakFunction.h"
 #include "MantidAPI/CompositeFunction.h"
+#include "MantidAPI/IBackgroundFunction.h"
 
 namespace Mantid
 {
@@ -55,31 +56,101 @@ namespace Algorithms
     virtual const std::string category() const { return "Crystal";}
 
   private:
-
-    // Implement abstract Algorithm methods
+
     void init();
-    // Implement abstract Algorithm methods
+
+    /// Implement abstract Algorithm methods
     void exec();
 
-    API::MatrixWorkspace_sptr createDataWorkspace(std::set<specid_t> spectra, std::vector<double> binparameters);
+    /// Process algorithm properties
+    void processAlgProperties(std::string &peakfunctype, std::string &bkgdfunctype);
+
+    /// Process column names with peak parameter names
+    void processTableColumnNames();
+
+    void importPeaksFromTable(std::map<specid_t, std::vector<std::pair<double, API::IFunction_sptr> > >& functionmap);
+
+    /// Import peak and background function parameters from vector
+    void importPeakFromVector(std::vector<std::pair<double, API::IFunction_sptr> >& functionmap);
+
 
-    API::IFunction_sptr createFunction(const std::string &peakFuncType, const std::vector<std::string> &colNames,
-                                       const bool isRaw, const bool withBackground,
-                                       DataObjects::TableWorkspace_const_sptr peakParmsWS,
-                                       const std::size_t bkg_offset, const std::size_t rowNum,
-                                       double &centre, double &fwhm);
+    /// Generate peaks in output data workspaces
+    void generatePeaks(const std::map<specid_t, std::vector<std::pair<double, API::IFunction_sptr> > >& functionmap, API::MatrixWorkspace_sptr dataWS);
 
-    void getSpectraSet(DataObjects::TableWorkspace_const_sptr peakParmsWS, std::set<specid_t>& spectra);
+    /// Check whether function has a certain parameter
+    bool hasParameter(API::IFunction_sptr function, std::string paramname);
 
-    void generatePeaks(API::MatrixWorkspace_sptr dataWS, DataObjects::TableWorkspace_const_sptr peakparameters,
-       std::string peakfunction, bool newWSFromParent);
+    /// Create output workspace
+    API::MatrixWorkspace_sptr createOutputWorkspace();
+
+    API::MatrixWorkspace_sptr createDataWorkspace(std::vector<double> binparameters);
+
+    void createFunction(std::string& peaktype, std::string& bkgdtype);
+
+    void getSpectraSet(DataObjects::TableWorkspace_const_sptr peakParmsWS);
 
-    double getTableValue(DataObjects::TableWorkspace_const_sptr tableWS, std::string colname, size_t index);
 
     /// Get the IPeakFunction part in the input function
     API::IPeakFunction_sptr getPeakFunction(API::IFunction_sptr infunction);
 
-    std::map<specid_t, specid_t> mSpectrumMap;
+    /// Add function parameter names to
+    std::vector<std::string> addFunctionParameterNames(std::vector<std::string> funcnames);
+
+    /// Peak function
+    API::IPeakFunction_sptr m_peakFunction;
+
+    /// Background function
+    API::IBackgroundFunction_sptr m_bkgdFunction;
+
+    ///
+    std::vector<double> m_vecPeakParamValues;
+    ///
+    std::vector<double> m_vecBkgdParamValues;
+
+    /// Spectrum map from full spectra workspace to partial spectra workspace
+    std::map<specid_t, specid_t> m_SpectrumMap;
+
+    /// Set of spectra (workspace indexes) in the original workspace that contain peaks to generate
+    std::set<specid_t> m_spectraSet;
+
+    /// Flag to use automatic background (???)
+    bool m_useAutoBkgd;
+
+    /// Parameter table workspace
+    DataObjects::TableWorkspace_sptr m_funcParamWS;
+
+    /// Input workspace (optional)
+    API::MatrixWorkspace_const_sptr inputWS;
+
+    /// Flag whether the new workspace is exactly as input
+    bool m_newWSFromParent;
+
+    /// Binning parameters
+    std::vector<double> binParameters;
+
+    /// Flag to generate background
+    bool m_genBackground;
+
+    /// Flag to indicate parameter table workspace containing raw parameters names
+    bool m_useRawParameter;
+
+    /// Maximum chi-square to have peak generated
+    double m_maxChi2;
+
+    /// Number of FWHM for peak to extend
+    double m_numPeakWidth;
+
+    /// List of functions' parameters naems
+    std::vector<std::string> m_funcParameterNames;
+
+    /// Indexes of height, centre, width, a0, a1, and a2 in input parameter table
+    int i_height, i_centre, i_width, i_a0, i_a1, i_a2;
+
+    /// Flag to use parameter table workspace
+    bool m_useFuncParamWS;
+
+    /// Spectrum if only 1 peak is to plot
+    int m_wsIndex;
   };