refs #4201 Finishing touches.

No new code but small modifications, e.g. comments and clarifications.

Added check if the basis instrument, used to preprocess detectors once is the same second time.

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMDEvents.h

@@ -154,7 +154,7 @@ namespace MDAlgorithms
     }
   private: 
    //--------------------------------------------------------------------------------------------------   
-     /// helper class to orginize metaloop over various subalgorithm options dealign with matrix workspace
+     /// helper class to orginize metaloop instantiating various subalgorithms 
      template<Q_state Q,size_t N_ALGORITHMS >
      friend class LOOP_ALGS;
 

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMDEventsDetInfo.h

@@ -41,17 +41,22 @@ namespace MDAlgorithms
 {
 
 struct PreprocessedDetectors{
-    double L1;
-    Kernel::V3D   minDetPosition;    // minimal and
-    Kernel::V3D   maxDetPosition;    // maxinal position for the detectors
-    std::vector<Kernel::V3D>  det_dir; // unit vector pointing from the sample to the detector;
-    std::vector<double>       L2;
-    std::vector<double>       TwoTheta;
-    std::vector<int32_t>      det_id;   // the detector ID;
-    std::vector<size_t>       detIDMap; // stores spectra index which corresponds to a valid detector index;
-    std::vector<size_t>       spec2detMap; //stores detector index which corresponds to the workspace index;
+    double L1;                       //< source-sample distance;
+    Kernel::V3D   minDetPosition;    //< minimal and
+    Kernel::V3D   maxDetPosition;    //< maxinal position for the detectors
+    /** shared pointer to the base instrument, which was source of the detector's information. If the instrument changed, 
+      * the detectors positions should be recalculated. 
+      *  IT IS USER's RECPONCIBLITY TO RECALCULATE THE DETECTOR's PARAMETERS 
+      *  if the derived instrument have changed in a way, which affects the detectors positions and TOF calculations */
+    boost::shared_ptr< const Geometry::Instrument > pBaseInstr; 
+    std::vector<Kernel::V3D>  det_dir; //< unit vector pointing from the sample to the detector;
+    std::vector<double>       L2;      //< sample-detector distance
+    std::vector<double>       TwoTheta; //< Diffraction angle
+    std::vector<int32_t>      det_id;   //< the detector ID;
+    std::vector<size_t>       detIDMap; //< stores spectra index which corresponds to a valid detector index;
+    std::vector<size_t>       spec2detMap; //< stores detector index which corresponds to the workspace index;
     //
-    bool is_defined(void)const{return det_dir.size()>0;}
+    bool is_defined(const API::MatrixWorkspace_const_sptr &inputWS)const;
     bool is_defined(size_t new_size)const{return det_dir.size()==new_size;}
     size_t nDetectors()const{return TwoTheta.size();}
     std::vector<double>const & getL2()const{return L2;}

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMDEventsEventWS.h

@@ -64,8 +64,6 @@ class ConvertToMDEvensEventWS: public IConvertToMDEventsMethods
      DataObjects::EventWorkspace_sptr pEventWS;
      // vector to keep generic part of event coordinates
     std::vector<coord_t> Coord;
-    // index of current run(workspace) for MD WS combining
-    uint16_t runIndex;
  public:
     size_t  setUPConversion(Mantid::API::MatrixWorkspace_sptr pWS2D, const PreprocessedDetectors &detLoc,
                           const MDEvents::MDWSDescription &WSD, boost::shared_ptr<MDEvents::MDEventWSWrapper> inWSWrapper)
@@ -90,18 +88,8 @@ class ConvertToMDEvensEventWS: public IConvertToMDEventsMethods
          // Get the box controller
         Mantid::API::BoxController_sptr bc = pWSWrapper->pWorkspace()->getBoxController();
         size_t lastNumBoxes = bc->getTotalNumMDBoxes();
-
-
+
         size_t nValidSpectra  = this->pDetLoc->det_id.size();
-        // copy experiment info into target workspace
-        API::ExperimentInfo_sptr ExperimentInfo(inWS2D->cloneExperimentInfo());
-
-        // set oriented lattice from workspace description, as this lattice can be modified by algorithm settings;
-        ExperimentInfo->mutableSample().setOrientedLattice(&TWS.Latt);
-
-        // run index;
-        runIndex   = this->pWSWrapper->pWorkspace()->addExperimentInfo(ExperimentInfo);
-
 
        // if any property dimension is outside of the data range requested, the job is done;
         if(!trn.calcGenericVariables(Coord,this->n_dims))return; 

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMDEventsEventWSAutoRebin.h

@@ -98,10 +98,6 @@ class ConvertToMDEvensEventWSAutoRebin: public IConvertToMDEventsMethods
 
         const size_t specSize = this->inWS2D->blocksize();    
         size_t nValidSpectra  = pDetLoc->det_id.size();
-        // copy experiment info into target workspace
-        API::ExperimentInfo_sptr ExperimentInfo(inWS2D->cloneExperimentInfo());
-        // run index;
-        uint16_t runIndex   = this->pWSWrapper->pWorkspace()->addExperimentInfo(ExperimentInfo);
        // number of dimesnions
         std::vector<coord_t>  Coord(n_dims);             // coordinates for single event
      // if any property dimension is outside of the data range requested, the job is done;

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMDEventsHistoWS.h

@@ -88,13 +88,8 @@ class ConvertToMDEvensHistoWS: public IConvertToMDEventsMethods
 
         const size_t specSize = this->inWS2D->blocksize();    
         size_t nValidSpectra  = pDetLoc->det_id.size();
-        // copy experiment info into target workspace
-        API::ExperimentInfo_sptr ExperimentInfo(inWS2D->cloneExperimentInfo());
-        // set oriented lattice from workspace description, as this lattice can be modified by algorithm settings;
-        ExperimentInfo->mutableSample().setOrientedLattice(&TWS.Latt);
-        // run index;
-        uint16_t runIndex   = this->pWSWrapper->pWorkspace()->addExperimentInfo(ExperimentInfo);
-       // number of dimesnions
+
+        // number of dimesnions
         std::vector<coord_t>  Coord(n_dims);             // coordinates for single event
      // if any property dimension is outside of the data range requested, the job is done;
         if(!trn.calcGenericVariables(Coord,n_dims))return; 

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/IConvertToMDEventsMethods.h

@@ -121,7 +121,8 @@ namespace MDAlgorithms
     std::vector<double> dim_min;
     /// the array of variables which describe max limits for the target variables;
     std::vector<double> dim_max;
-
+    // index of current run(workspace) for MD WS combining
+    uint16_t runIndex;
    /// logger -> to provide logging, for MD dataset file operations
     static Mantid::Kernel::Logger& convert_log;
  private:

Code/Mantid/Framework/MDAlgorithms/src/ConvertToMDEvents.cpp

@@ -274,7 +274,7 @@ void ConvertToMDEvents::exec()
     //c) other dim property;
     std::vector<std::string> other_dim_names = getProperty("OtherDimensions");
 
-    // Identify the algorithm to deploy and identify/set the dimension names to use
+    // Identify the algorithm to deploy and identify/set the (multi)dimension names to use
     algo_id = identifyTheAlg(inWS2D,Q_mod_req,dE_mod_req,other_dim_names,TWS);
 
     // set the min and max values for the dimensions from the input porperties
@@ -294,7 +294,7 @@ void ConvertToMDEvents::exec()
   }
 
   bool reuse_preprocecced_detectors = getProperty("UsePreprocessedDetectors");
-  if(!(reuse_preprocecced_detectors&&det_loc.is_defined())){
+  if(!(reuse_preprocecced_detectors&&det_loc.is_defined(inWS2D))){
       // amount of work:
       const size_t nHist = inWS2D->getNumberHistograms();
       pProg = std::auto_ptr<API::Progress >(new API::Progress(this,0.0,1.0,nHist));
@@ -479,7 +479,7 @@ ConvertToMDEvents::parseDEMode(const std::string &Q_MODE_ID,const std::string &d
     // inelastic modes have one additional dimension and need special units on X-axis
     if((DE_MODE_ID.compare(dE_modes[Direct])==0)||(DE_MODE_ID.compare(dE_modes[Indir])==0)){
         ndE_dims = 1;
-        out_dim_IDs.push_back("DeltaE");
+        out_dim_IDs.push_back(default_dim_ID[4]);
         out_dim_units.push_back("DeltaE");
         // natural units defined in subalgorithm doing the conversion and their ID has to be defined correctly in class constructor
         natural_units = native_inelastic_unitID;
@@ -709,13 +709,15 @@ ConvertToMDEvents::getTransfMatrix(API::MatrixWorkspace_sptr inWS,MDEvents::MDWS
     }catch(std::runtime_error &){
         if(!is_powder){
             convert_log.warning()<<
-                " Can not obtain transformation matrix from the input workspace: "<<inWS->name()<<" as no oriented lattice has been defined. Use unit transformation matrix anyway\n";
+                " Can not obtain transformation matrix from the input workspace: "<<inWS->name()<<
+                 " as no oriented lattice has been defined. \n"
+                 " Will use unit transformation matrix\n";
         }
     }
     //
     if(has_lattice){
       if(TargWSDescription.is_uv_default){
-         // we need to set up u,v for axis caption as it defined in UB matrix;
+         // we need to set up u,v for axis caption as it is defined in workspace UB matrix;
          TargWSDescription.u = TargWSDescription.Latt.getuVector();
          TargWSDescription.v = TargWSDescription.Latt.getvVector(); 
          umat  = TargWSDescription.Latt.getU();
@@ -803,7 +805,8 @@ ConvertToMDEvents::checkUVsettings(const std::vector<double> &ut,const std::vect
 // }
 //----------------------------------------------------------------------------------------------
 // AUTOINSTANSIATION OF EXISTING CODE:
-// Templated loop over dependant templated arguments
+/** helper class to orginize metaloop instantiating various subalgorithms dealing with particular 
+  * workspaces and implementing particular user requests */
 template<Q_state Q, size_t NumAlgorithms=0>
 class LOOP_ALGS{
 private:
@@ -829,7 +832,7 @@ class LOOP_ALGS{
     }
 };
 
-// Templated loop specialization for the noQ case
+/** Templated metaloop specialization for noQ case */
 template< size_t NumAlgorithms>
 class LOOP_ALGS<NoQ,NumAlgorithms>{
 private:
@@ -858,14 +861,14 @@ class LOOP_ALGS<NoQ,NumAlgorithms>{
     }
 };
 
-// Q3d and modQ terminator
+/** Q3d and modQ metaloop terminator */
 template<Q_state Q >
 class LOOP_ALGS<Q,static_cast<size_t>(ANY_Mode*NConvUintsStates) >{
   public:
       static inline void EXEC(ConvertToMDEvents *pH){UNUSED_ARG(pH);} 
 };
 
-// any mode terminator
+/** ANY_Mode (NoQ) metaloop terminator */
 template<>
 class LOOP_ALGS<NoQ,static_cast<size_t>(NConvUintsStates) >{
   public:
@@ -889,17 +892,11 @@ default_dim_ID(5),
 // initiate target ws description to be not empty and have 4 dimensions (It will be redefined later, but defailt_qNames are defined only when it is not empty)
 TWS(4)
 {
+     // strings to indentify possible momentum analysis modes
      Q_modes[modQ] = "|Q|";
      Q_modes[Q3D]  = "QhQkQl";    
      Q_modes[NoQ]  = "";    // no Q dimension (does it have any interest&relevance to ISIS/SNS?) 
-     // for modQ transformation:
-     default_dim_ID[0]="|Q|";
-     // for Q3D transformation
-     default_dim_ID[1]="Q1";
-     default_dim_ID[2]="Q2";
-     default_dim_ID[3]="Q3";
-     default_dim_ID[4]="DeltaE";
-
+     // strings to indentify possible energy conversion modes
      dE_modes[ANY_Mode]  = ""; // no Q uses it to run without conversion. 
      dE_modes[Direct]    = "Direct";
      dE_modes[Indir]     = "Indirect";
@@ -913,6 +910,15 @@ TWS(4)
      SupportedWS[Workspace2DType] = "WS2D";
      SupportedWS[EventWSType]     = "WSEvent";
 
+     // this defines default dimension ID-s which are used to indentify dimensions when using the target MD workspace later
+     // for modQ transformation:
+     default_dim_ID[0]="|Q|";
+     // for Q3D transformation
+     default_dim_ID[1]="Q1";
+     default_dim_ID[2]="Q2";
+     default_dim_ID[3]="Q3";
+     default_dim_ID[4]="DeltaE";
+
 // Subalgorithm factories:
 // NoQ --> any Analysis mode will do as it does not depend on it; we may want to convert unuts
    LOOP_ALGS<NoQ,0>::EXEC(this);

Code/Mantid/Framework/MDAlgorithms/src/IConvertToMDEventsMethods.cpp

@@ -79,6 +79,14 @@ IConvertToMDEventsMethods::setUPConversion(Mantid::API::MatrixWorkspace_sptr pWS
 
         size_t n_spectra =inWS2D->getNumberHistograms();
         return n_spectra;
+
+        // copy experiment info into target workspace
+        API::ExperimentInfo_sptr ExperimentInfo(inWS2D->cloneExperimentInfo());
+        // set oriented lattice from workspace description, as this lattice can be modified by algorithm settings;
+        ExperimentInfo->mutableSample().setOrientedLattice(&TWS.Latt);   
+        // run index;
+        runIndex   = this->pWSWrapper->pWorkspace()->addExperimentInfo(ExperimentInfo);
+
 };  
 
 IConvertToMDEventsMethods::IConvertToMDEventsMethods()

Code/Mantid/Framework/MDAlgorithms/src/processDetectorsPositions.cpp

@@ -9,7 +9,14 @@ namespace Mantid
 {
 namespace MDAlgorithms
 {
+bool 
+PreprocessedDetectors::is_defined(const API::MatrixWorkspace_const_sptr &inputWS)const
+{
+    if(det_dir.empty())return false;
 
+    if(pBaseInstr !=inputWS->getInstrument()->baseInstrument())return false;
+    return true;
+}
 
 /** helper function, does preliminary calculations of the detectors positions to convert results into k-dE space ;
       and places the resutls into static cash to be used in subsequent calls to this algorithm */
@@ -19,6 +26,7 @@ processDetectorsPositions(const API::MatrixWorkspace_sptr inputWS,PreprocessedDe
   convert_log.information()<<" Preprocessing detectors locations in a target reciprocal space\n";
   // 
   Instrument_const_sptr instrument = inputWS->getInstrument();
+  det_loc.pBaseInstr               = instrument->baseInstrument();
   //
   IObjComponent_const_sptr source = instrument->getSource();
   IObjComponent_const_sptr sample = instrument->getSample();