refs #6865 This should fix it

e.g. enabled explicit selection of QFrame. A but more tests is still needed.

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

@@ -261,7 +261,7 @@ ConvertToMD::init()
 
 
     std::vector<std::string> TargFrames = QSclAndFrames.getQScalings();
-    declareProperty("OutputDimensions", TargFrames[CnvrtToMD::AutoSelect],boost::make_shared<StringListValidator>(TargFrames),
+    declareProperty("Q3DFrames", TargFrames[CnvrtToMD::AutoSelect],boost::make_shared<StringListValidator>(TargFrames),
       "What will be the Q-dimensions of the output workspace in Q3D case?\n"
       "   AutoSelect: Choose the target coordinate frame as the function of goniometer and UB matrix values set on the input workspace\n"
       "  Q (lab frame): Wave-vector change of the lattice in the lab frame.\n"
@@ -374,7 +374,7 @@ void ConvertToMD::exec()
     //c) other dim property;
     std::vector<std::string> otherDimNames = getProperty("OtherDimensions");
     //d) The output dimensions in the Q3D mode, processed together with QConversionScales
-    std::string QFrame                     = getProperty("OutputDimensions");
+    std::string QFrame                     = getProperty("Q3DFrames");
     //e) part of the procedure, specifying the target dimensions units. Currently only Q3D target units can be converted to different flavours of hkl
     std::string convertTo_                 = getProperty("QConversionScales");
 
@@ -487,7 +487,7 @@ bool ConvertToMD::buildTargetWSDescription(API::IMDEventWorkspace_sptr spws,cons
         // reset new ws description name
         targWSDescr =oldWSDescr;
        // set up target coordinate system
-        targWSDescr.m_RotMatrix = MsliceProj.getTransfMatrix(targWSDescr,convertTo_);   
+        targWSDescr.m_RotMatrix = MsliceProj.getTransfMatrix(targWSDescr,QFrame,convertTo_);   
     }
     return createNewTargetWs;
 }

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

@@ -254,7 +254,7 @@ void ConvertToMDEvents::exec()
 
         // check if we are working in powder mode
         // set up target coordinate system and identify/set the (multi) dimension's names to use
-         TWSD.m_RotMatrix = MsliceProj.getTransfMatrix(TWSD,convert_to_);     
+         TWSD.m_RotMatrix = MsliceProj.getTransfMatrix(TWSD,"AutoSelect",convert_to_);     
 
     }
     else // user input is mainly ignored and everything is in old workspac
@@ -275,7 +275,7 @@ void ConvertToMDEvents::exec()
         // reset new ws description name
         TWSD = OLDWSD;
        // set up target coordinate system
-        TWSD.m_RotMatrix = MsliceProj.getTransfMatrix(TWSD,convert_to_);   
+        TWSD.m_RotMatrix = MsliceProj.getTransfMatrix(TWSD,"AutoSelect",convert_to_);   
     }
 
     // Check what to do with detectors:  

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

@@ -61,7 +61,7 @@ void testInit(){
     TS_ASSERT_THROWS_NOTHING( pAlg->initialize() )
     TS_ASSERT( pAlg->isInitialized() )
 
-    TSM_ASSERT_EQUALS("algortithm should have 19 propeties",19,(size_t)(pAlg->getProperties().size()));
+    TSM_ASSERT_EQUALS("algortithm should have 20 propeties",20,(size_t)(pAlg->getProperties().size()));
 }
 
 

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

@@ -71,7 +71,7 @@ class DLLExport MDWSTransform
       * sets default values u and v to [1,0,0] and [0,1,0] if not present or any error. */
     void setUVvectors(const std::vector<double> &ut,const std::vector<double> &vt,const std::vector<double> &wt);
 
-   std::vector<double> getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,const std::string &FrameRequested, std::string &QScaleRequested)const;
+   std::vector<double> getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,const std::string &FrameRequested,const std::string &QScaleRequested)const;
 
    /// construct meaningful dimension names for Q3D case and different transformation types defined by the class
    void setQ3DDimensionsNames(MDEvents::MDWSDescription &TargWSDescription,const std::string &QScaleRequested)const;

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

@@ -11,16 +11,23 @@ namespace MDEvents
 Kernel::Logger& MDWSTransform::g_Log =Kernel::Logger::get("MD-Algorithms");
 using namespace CnvrtToMD;
 
-/** method returns the linear representation for the transformation matrix, which translate momentums from laboratory to the requested 
- *   coordinate system. 
+/** method to build the Q-coordinates transfomration.
  *
- *  depending on the presence of UB matrix and goniometer settings, it may be:
+ * @param TargWSDescription -- the class which describes target MD workspace. In Q3D case this descritpion is modifiede by the method
+                               with default Q-axis labels and Q-axis untis
+ * @param FrameRequested    -- the string which describes the target transformation frame in Q3D case. If the string value is '''Auto'''
+ *   the frame is selected depending on the presence of UB matrix and goniometer settings, namely it can be:
  * a) the laboratory -- (no UB matrix, goniometer angles set to 0)
    b) Q (sample frame)''': the goniometer rotation of the sample is taken out, to give Q in the frame of the sample. See [[SetGoniometer]] to specify the goniometer used in the experiment.
    c) Crystal or crystal cartezian (C)- Busing, Levi 1967 coordinate system -- depenging on Q-scale requested
+ *  one of the target frames above can be requested explicitly. In this case the method throws invalid argument if necessary parameters (UB matrix) is not attached to the workspace
 
+ * @param QScaleRequested   -- Q-transformation needed  
+ *
+ * @return the linear representation for the transformation matrix, which translate momentums from laboratory to the requested 
+ *   coordinate system. 
 */
-std::vector<double> MDWSTransform::getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,const std::string &FrameRequested,std::string &QScaleRequested)const
+std::vector<double> MDWSTransform::getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,const std::string &FrameRequested,const std::string &QScaleRequested)const
 {
   CoordScaling ScaleID = getQScaling(QScaleRequested);
   TargetFrame  FrameID = getTargetFrame(FrameRequested);

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

@@ -15,9 +15,10 @@ using namespace Mantid::Kernel;
 class MDWSTransformTestHelper: public MDWSTransform
 {
   public:
-   std::vector<double> getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,CnvrtToMD::CoordScaling &scaling)const
+      std::vector<double> getTransfMatrix(MDEvents::MDWSDescription &TargWSDescription,CnvrtToMD::TargetFrame frames,CnvrtToMD::CoordScaling scaling)const
    {
-     return MDWSTransform::getTransfMatrix(TargWSDescription,scaling);
+       CnvrtToMD::CoordScaling inScaling(scaling);
+       return MDWSTransform::getTransfMatrix(TargWSDescription,frames,inScaling);
    }
    CnvrtToMD::TargetFrame findTargetFrame(MDEvents::MDWSDescription &TargWSDescription)const
    {
@@ -66,6 +67,28 @@ void testFindTargetFrame()
    TS_ASSERT_EQUALS(CnvrtToMD::HKLFrame,Transf.findTargetFrame(TargWSDescription));
 
 }
+void testForceTargetFrame()
+{
+   MDEvents::MDWSDescription TargWSDescription;
+   Mantid::API::MatrixWorkspace_sptr spws =WorkspaceCreationHelper::createProcessedWorkspaceWithCylComplexInstrument(4,10,true);
+   std::vector<double> minVal(4,-3),maxVal(4,3);
+   TargWSDescription.setMinMax(minVal,maxVal);
+
+   TargWSDescription.buildFromMatrixWS(spws,"Q3D","Direct");
+
+   MDWSTransformTestHelper Transf;
+   TS_ASSERT_THROWS(Transf.getTransfMatrix(TargWSDescription,CnvrtToMD::HKLFrame,CnvrtToMD::HKLScale),std::invalid_argument);
+   TS_ASSERT_THROWS(Transf.getTransfMatrix(TargWSDescription,CnvrtToMD::SampleFrame,CnvrtToMD::HKLScale),std::invalid_argument);
+   spws->mutableSample().setOrientedLattice(new Geometry::OrientedLattice(*pLattice)); 
+   spws->mutableRun().mutableGoniometer().setRotationAngle(0,20);
+
+   std::vector<double> transf;
+   TS_ASSERT_THROWS_NOTHING(transf=Transf.getTransfMatrix(TargWSDescription,CnvrtToMD::SampleFrame,CnvrtToMD::HKLScale));
+
+
+}
+
+
 
 void test_buildDimNames(){
 
@@ -124,7 +147,7 @@ void testTransfMat1()
 
      ws2D->mutableRun().mutableGoniometer().setRotationAngle(0,0);
      CnvrtToMD::CoordScaling scales = CnvrtToMD::HKLScale;
-     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
      TS_ASSERT_THROWS_NOTHING(MsliceTransf.setQ3DDimensionsNames(TWS,CnvrtToMD::HKLScale));
 
       dimNames = TWS.getDimNames();
@@ -136,7 +159,7 @@ void testTransfMat1()
 
       std::vector<double> rot1;
       scales = CnvrtToMD::OrthogonalHKLScale;
-      TS_ASSERT_THROWS_NOTHING(rot1=MsliceTransf.getTransfMatrix(TWS,scales));
+      TS_ASSERT_THROWS_NOTHING(rot1=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
       TS_ASSERT_THROWS_NOTHING(MsliceTransf.setQ3DDimensionsNames(TWS,scales));
 
       dimNames = TWS.getDimNames();
@@ -157,9 +180,9 @@ void testTransfMat1()
       // Orthogonal HKL and HKL are equivalent for rectilinear lattice for any goniometer position
      ws2D->mutableRun().mutableGoniometer().setRotationAngle(0,60);
      scales = CnvrtToMD::HKLScale;
-     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
      scales = CnvrtToMD::OrthogonalHKLScale;
-     TS_ASSERT_THROWS_NOTHING(rot1=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot1=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
      for(int i=0;i<9;i++)
      {
           TSM_ASSERT_DELTA(" element: "+boost::lexical_cast<std::string>(i)+" wrong",rot[i],rot1[i],1.e-6);
@@ -191,7 +214,7 @@ void testTransf2HoraceQinA()
 
      CnvrtToMD::CoordScaling scales = CnvrtToMD::NoScaling;
      ws2D->mutableRun().mutableGoniometer().setRotationAngle(0,20);
-     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
 
     // and this is Horace transformation matrix obtained from   [transf,u_to_rlu]=calc_proj_matrix(alat, angldeg, u, v, 20*deg2rad, omega, dpsi, gl, gs) (private folder in sqw)
     //    0.9397    0.3420      0
@@ -213,7 +236,7 @@ void testTransf2HoraceQinA()
      Transf[2][0] = 0.;          Transf[2][1] = 0.;     Transf[2][2] = 1;
 
      ws2D->mutableRun().mutableGoniometer().setRotationAngle(0,40);
-     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
      sample = (PermHM*Transf*PermMH).getVector();
      for(size_t i=0;i<9;i++)
      {
@@ -287,7 +310,7 @@ void testTransf2HKL()
      U2RLU[2][0] = 0.;          U2RLU[2][1] = 0.;      U2RLU[2][2]   = 1.1244;
 
      CnvrtToMD::CoordScaling scales = CnvrtToMD::HKLScale;
-     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,scales));
+     TS_ASSERT_THROWS_NOTHING(rot=MsliceTransf.getTransfMatrix(TWS,CnvrtToMD::AutoSelect,scales));
 
      auto sample = U2RLU.getVector();
      for(size_t i=0;i<9;i++)