refs #6352. Update existing conversion algorithms

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

@@ -75,6 +75,8 @@ namespace API
 
     virtual bool threadSafe() const;
 
+    virtual void setCoordinateSystem(const Mantid::API::SpecialCoordinateSystem coordinateSystem) = 0;
+
   protected:
     /// Marker set to true when a file-backed workspace needs its back-end file updated (by calling SaveMD(UpdateFileBackEnd=1) )
     bool m_fileNeedsUpdating;

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

@@ -40,10 +40,10 @@ namespace Mantid
     /// Special coordinate systems
     enum SpecialCoordinateSystem
     {
-      None = 0, 
-      HKL = 1, 
-      QLab = 2, 
-      QSample = 3
+      None = 0,
+      QLab = 1, 
+      QSample = 2,
+      HKL = 3
     };
 
 

Code/Mantid/Framework/MDAlgorithms/test/ConvertToMDTest.h

@@ -106,8 +106,11 @@ void testExecNoQ()
     pAlg->setRethrows(true);
     TS_ASSERT_THROWS_NOTHING(pAlg->execute());
     checkHistogramsHaveBeenStored("WS3DNoQ");
-    AnalysisDataService::Instance().remove("WS3DNoQ");
 
+    auto outWS = AnalysisDataService::Instance().retrieveWS<IMDWorkspace>("WS3DNoQ");
+    TS_ASSERT_EQUALS(Mantid::API::None, outWS->getSpecialCoordinateSystem());
+
+    AnalysisDataService::Instance().remove("WS3DNoQ");
 }
 
 void testExecModQ()
@@ -131,8 +134,11 @@ void testExecModQ()
     pAlg->setRethrows(true);
     TS_ASSERT_THROWS_NOTHING(pAlg->execute());
     checkHistogramsHaveBeenStored("WS3DmodQ");
-    AnalysisDataService::Instance().remove("WS3DmodQ");
 
+    auto outWS = AnalysisDataService::Instance().retrieveWS<IMDWorkspace>("WS3DmodQ");
+    TS_ASSERT_EQUALS(Mantid::API::None, outWS->getSpecialCoordinateSystem());
+
+    AnalysisDataService::Instance().remove("WS3DmodQ");
 }
 
 void testExecQ3D()
@@ -147,11 +153,14 @@ void testExecQ3D()
     pAlg->setPropertyValue("MinValues","-10,-10,-10,  0,-10,-10");
     pAlg->setPropertyValue("MaxValues"," 10, 10, 10, 20, 40, 20");
 
-
     pAlg->setRethrows(false);
     pAlg->execute();
     TSM_ASSERT("Shoud finish succesfully",pAlg->isExecuted());
     checkHistogramsHaveBeenStored("WS5DQ3D");
+
+    auto outWS = AnalysisDataService::Instance().retrieveWS<IMDWorkspace>("WS5DQ3D");
+    TS_ASSERT_EQUALS(Mantid::API::QSample, outWS->getSpecialCoordinateSystem());
+
     AnalysisDataService::Instance().remove("WS5DQ3D");
 }
 

Code/Mantid/Framework/MDEvents/inc/MantidMDEvents/ConvToMDBase.h

@@ -96,6 +96,8 @@ namespace MDEvents
    // On multiprocessor machine the algorithm should run and utilizes all cores (see Kernel::Threadpool), 
    // but this can be chenged setting this parameter to 0 (no multithreading) or positive number specifying the requested nymber of threads
    int m_NumThreads;
+   /// Any special coordinate system used.
+   Mantid::API::SpecialCoordinateSystem m_coordinateSystem;
  private:
     /** internal function which do one peace of work, which should be performed by one thread 
       *

Code/Mantid/Framework/MDEvents/inc/MantidMDEvents/ConvToMDEventsWS.h

@@ -69,7 +69,6 @@ class ConvToMDEventsWS: public ConvToMDBase
 
    /**function converts particular type of events into MD space and add these events to the workspace itself    */
    template <class T>   size_t convertEventList(size_t workspaceIndex);
-
 };
 
 } // endNamespace MDEvents

Code/Mantid/Framework/MDEvents/inc/MantidMDEvents/MDWSDescription.h

@@ -126,6 +126,11 @@ class DLLExport MDWSDescription : public Kernel::PropertyManager
     static void fillAddProperties(Mantid::API::MatrixWorkspace_const_sptr inWS2D,const std::vector<std::string> &dimProperyNames,std::vector<coord_t> &AddCoord);
 
     static boost::shared_ptr<Geometry::OrientedLattice> getOrientedLattice(Mantid::API::MatrixWorkspace_const_sptr inWS2D);
+
+    /// Set the special coordinate system if any.
+    void setCoordinateSystem(const Mantid::API::SpecialCoordinateSystem system);
+    /// @return the special coordinate system if any.
+    Mantid::API::SpecialCoordinateSystem getCoordinateSystem() const;
 protected: // until MDWSDesctiptionDepricatedExist
     /// the variable which describes the number of the dimensions, in the target workspace. 
     /// Calculated from number of input properties and the operations, performed on input workspace;
@@ -151,7 +156,9 @@ class DLLExport MDWSDescription : public Kernel::PropertyManager
 //********************* internal helpers
      /// helper function to resize all vectors, responsible for MD dimensions in one go
      void resizeDimDescriptions(unsigned int Dims,size_t nBins=10);
-
+private:
+  /// Coordinate system.
+  Mantid::API::SpecialCoordinateSystem m_coordinateSystem;
 }; 
 
 }

Code/Mantid/Framework/MDEvents/src/ConvToMDBase.cpp

@@ -81,12 +81,14 @@ namespace Mantid
       }
       catch(Kernel::Exception::NotFoundError &){}
 
-
+     // Record any special coordinate system known to the description.
+      m_coordinateSystem = WSD.getCoordinateSystem();
+
       return n_spectra;
     };  
 
     /** empty default constructor */
-    ConvToMDBase::ConvToMDBase():m_NumThreads(-1)
+    ConvToMDBase::ConvToMDBase():m_NumThreads(-1), m_coordinateSystem(Mantid::API::None)
     { }
 
 

Code/Mantid/Framework/MDEvents/src/ConvToMDEventsWS.cpp

@@ -100,6 +100,8 @@ namespace Mantid
       if(!m_EventWS)
         throw(std::logic_error(" ConvertToMDEventWS should work with defined event workspace"));
 
+      // Record any special coordinate system known to the description.
+      m_coordinateSystem = WSD.getCoordinateSystem();
       return numSpec;
     }
 
@@ -180,8 +182,10 @@ namespace Mantid
       m_OutWSWrapper->pWorkspace()->refreshCache(); 
       m_OutWSWrapper->refreshCentroid();
       pProgress->report();
-    }
 
+      /// Set the special coordinate system flag on the output workspace.
+      m_OutWSWrapper->pWorkspace()->setCoordinateSystem(m_coordinateSystem);
+    }
 
 
   } // endNamespace MDEvents

Code/Mantid/Framework/MDEvents/src/ConvToMDHistoWS.cpp

@@ -212,7 +212,10 @@ namespace Mantid
       }
       m_OutWSWrapper->pWorkspace()->refreshCache();
       m_OutWSWrapper->refreshCentroid();
-      pProgress->report();          
+      pProgress->report();   
+
+      /// Set the special coordinate system flag on the output workspace.
+      m_OutWSWrapper->pWorkspace()->setCoordinateSystem(m_coordinateSystem);
     }
     /**function calculates the size of temporary memory used to keep convertTo MD data before these data should be added to MDEvents
     * @param nThreads  -- number of threads used to process data

Code/Mantid/Framework/MDEvents/src/ConvertToDiffractionMDWorkspace.cpp

@@ -400,6 +400,7 @@ namespace MDEvents
 
     std::string dimensionNames[3] = {"Q_lab_x", "Q_lab_y", "Q_lab_z"};
     std::string dimensionUnits = "Angstroms^-1";
+    Mantid::API::SpecialCoordinateSystem coordinateSystem = Mantid::API::QLab;
     if (OutputDimensions == "Q (sample frame)")
     {
       // Set the matrix based on goniometer angles
@@ -410,6 +411,7 @@ namespace MDEvents
       dimensionNames[0] = "Q_sample_x";
       dimensionNames[1] = "Q_sample_y";
       dimensionNames[2] = "Q_sample_z";
+      coordinateSystem = Mantid::API::QSample;
     }
     else if (OutputDimensions == "HKL")
     {
@@ -426,6 +428,7 @@ namespace MDEvents
       dimensionNames[1] = "K";
       dimensionNames[2] = "L";
       dimensionUnits = "lattice";
+      coordinateSystem = Mantid::API::HKL;
     }
     // Q in the lab frame is the default, so nothing special to do.
 
@@ -616,6 +619,8 @@ namespace MDEvents
       g_log.information() << std::endl;
     }
 
+    // Set the special coordinate system.
+    ws->setCoordinateSystem(coordinateSystem);
 
     // Save the output
     setProperty("OutputWorkspace", boost::dynamic_pointer_cast<IMDEventWorkspace>(ws));

Code/Mantid/Framework/MDEvents/src/MDWSDescription.cpp

@@ -189,7 +189,8 @@ MDWSDescription::MDWSDescription(unsigned int nDimensions):
   m_Wtransf(3,3,true),
   m_RotMatrix(9,0),
   m_Emode(Kernel::DeltaEMode::Undefined),
-  m_LorentzCorr(false)
+  m_LorentzCorr(false),
+  m_coordinateSystem(Mantid::API::None)
 {
 
   this->resizeDimDescriptions(nDimensions);
@@ -317,6 +318,21 @@ boost::shared_ptr<Geometry::OrientedLattice> MDWSDescription::getOrientedLattice
 
 }
 
+/** Set the special coordinate system if any.
+@param coordinate system.
+*/
+void MDWSDescription::setCoordinateSystem(const Mantid::API::SpecialCoordinateSystem system)
+{
+  m_coordinateSystem = system;
+}
+
+/// @return the special coordinate system if any.
+Mantid::API::SpecialCoordinateSystem MDWSDescription::getCoordinateSystem() const
+{
+  return m_coordinateSystem;
+}
+
+
 
 } //end namespace MDEvents 
 } //end namespace Mantid

Code/Mantid/Framework/MDEvents/src/MDWSTransform.cpp

@@ -238,20 +238,23 @@ void MDWSTransform::setQ3DDimensionsNames(MDEvents::MDWSDescription &TargWSDescr
       dimNames[0]="Q_lab_x";
       dimNames[1]="Q_lab_y";
       dimNames[2]="Q_lab_z";
+      TargWSDescription.setCoordinateSystem(Mantid::API::QLab);
       break;
     }
   case(CnvrtToMD::SampleFrame):
     {
       dimNames[0]="Q_sample_x";
       dimNames[1]="Q_sample_y";
       dimNames[2]="Q_sqmple_z";
+      TargWSDescription.setCoordinateSystem(Mantid::API::QSample);
       break;
     }
   case(CnvrtToMD::HKLFrame):
     {
       dimNames[0]="H";
       dimNames[1]="K";
       dimNames[2]="L";
+      TargWSDescription.setCoordinateSystem(Mantid::API::HKL);
       break;
     }
   default:

Code/Mantid/Framework/MDEvents/test/ConvertToDiffractionMDWorkspaceTest.h

@@ -51,6 +51,7 @@ class ConvertToDiffractionMDWorkspaceTest : public CxxTest::TestSuite
     TS_ASSERT(ws);
     if (!ws) return;
     TS_ASSERT_EQUALS( ws->getDimension(0)->getName(), "Q_lab_x");
+    TS_ASSERT_EQUALS( ws->getSpecialCoordinateSystem(), Mantid::API::QLab);
 
     // But you can't add to an existing one of the wrong dimensions type, if you choose Append
     alg = FrameworkManager::Instance().exec("ConvertToDiffractionMDWorkspace", 8,
@@ -81,10 +82,22 @@ class ConvertToDiffractionMDWorkspaceTest : public CxxTest::TestSuite
     TS_ASSERT(ws);
     if (!ws) return;
     TS_ASSERT_EQUALS( ws->getDimension(0)->getName(), "H");
-  }
-
+    TS_ASSERT_EQUALS( ws->getSpecialCoordinateSystem(), Mantid::API::HKL);
 
+    AnalysisDataService::Instance().remove("testOutMD");
+    alg = FrameworkManager::Instance().exec("ConvertToDiffractionMDWorkspace", 6,
+        "InputWorkspace", "testInEW",
+        "OutputWorkspace", "testOutMD",
+        "OutputDimensions", "Q (sample frame)"
+        );
+    TS_ASSERT( alg->isExecuted() );
 
+    TS_ASSERT_THROWS_NOTHING( ws = AnalysisDataService::Instance().retrieveWS<MDEventWorkspace3Lean>("testOutMD") );
+    TS_ASSERT(ws);
+    if (!ws) return;
+    TS_ASSERT_EQUALS( ws->getDimension(0)->getName(), "Q_sample_x");
+    TS_ASSERT_EQUALS( ws->getSpecialCoordinateSystem(), Mantid::API::QSample);
+  }
 
   void do_test_MINITOPAZ(EventType type, size_t numTimesToAdd = 1,
       bool OneEventPerBin=false, bool MakeWorkspace2D = false)

Code/Mantid/Framework/MDEvents/test/MDWSDescriptionTest.h

@@ -74,8 +74,23 @@ class MDWSDescriptionTest : public CxxTest::TestSuite
     //}
 
    }
-
 
+  void test_defaultCoordinateSystem()
+  {
+    MDWSDescription description;
+    TS_ASSERT_EQUALS(Mantid::API::None, description.getCoordinateSystem());
+  }
+
+  void test_setCoordinateSystem()
+  {
+    using namespace Mantid::API;
+    const SpecialCoordinateSystem expectedResult = QSample;
+
+    MDWSDescription description;
+    description.setCoordinateSystem(expectedResult);
+    TS_ASSERT_EQUALS(expectedResult, description.getCoordinateSystem());
+  }
+
 MDWSDescriptionTest()
 {
      ws2D =WorkspaceCreationHelper::createProcessedWorkspaceWithCylComplexInstrument(4,10,true);