Refs #6940 merge conflict

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

@@ -136,6 +136,7 @@ namespace API
        * @returns special Q3D coordinate system to use being used by this PeaksWorkspace object. Probably the one the workspace was generated with.
        */
       virtual Mantid::API::SpecialCoordinateSystem getSpecialCoordinateSystem() const = 0;
+      virtual int PeakInfoNumber(Kernel::V3D QLabFrame , bool lab_coords) const =0;
     };
 
 

Code/Mantid/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h

@@ -106,6 +106,7 @@ namespace DataObjects
     const Peak & getPeak(int peakNum) const;
     API::IPeak* createPeak(Kernel::V3D QLabFrame, double detectorDistance=1.0) const;
     std::vector<std::pair<std::string,std::string> > PeakInfo(Kernel::V3D QFrame , bool lab_coords) const;
+    int PeakInfoNumber(Kernel::V3D QFrame, bool lab_coords) const;
     std::vector<Peak> & getPeaks();
     const std::vector<Peak> & getPeaks() const;
     virtual bool hasIntegratedPeaks() const;

Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp

@@ -412,6 +412,52 @@ namespace Mantid
       return Result;
     }
 
+    /**
+     * Returns selected information for a "peak" at QLabFrame.
+     *
+     * @param QFrame      An arbitrary position in Q-space.  This does not have to be the
+     *                    position of a peak.
+     * @param lab_coords  Set true if the position is in the lab coordinate system, false if
+     *                    it is in the sample coordinate system.
+     * @return a vector whose elements contain different information about the "peak" at that position.
+     *         each element is a pair of description of information and the string form for the corresponding
+     *         value.
+     */
+     int PeaksWorkspace::PeakInfoNumber(Kernel::V3D QFrame,
+         bool lab_coords) const
+     {
+       std::vector<std::pair<std::string, std::string> > Result;
+       std::ostringstream oss;
+       oss<<std::setw(12)<<std::fixed<<std::setprecision(3)<<(QFrame.norm());
+       std::pair<std::string, std::string> QMag("|Q|",oss.str());
+       Result.push_back(QMag);
+
+       oss.str(""); oss.clear();
+       oss<<std::setw(12)<<std::fixed<<std::setprecision(3)<<(2.0 * M_PI / QFrame.norm());
+
+       std::pair<std::string, std::string> dspc("d-spacing",oss.str());
+       oss.str(""); oss.clear();
+       Result.push_back(dspc);
+
+       int seqNum = -1;
+       double minDist = 10000000;
+
+       for (int i = 0; i < getNumberPeaks(); i++)
+       {
+         Peak pk = getPeak(i);
+         V3D Q = pk.getQLabFrame();
+         if (!lab_coords)
+           Q = pk.getQSampleFrame();
+         double D = QFrame.distance(Q);
+         if (D < minDist)
+         {
+           minDist = D;
+           seqNum = i + 1;
+         }
+
+       }
+       return seqNum;
+     }
 
     //---------------------------------------------------------------------------------------------
     /** Return a reference to the Peaks vector */

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

@@ -84,10 +84,15 @@ namespace MDEvents
     std::vector<std::string> exts;
     exts.push_back(".bin");
 
-    declareProperty(new FileProperty("Filename", "", FileProperty::Save, exts),
-        "Path to an hkl file to save.");
+    declareProperty(new FileProperty("Filename", "", FileProperty::OptionalSave, exts),
+        "Optional path to an hkl file to save.");
     declareProperty("RightHanded", true, "Save the Q-vector as k_f - k_i");
     declareProperty("ISAWcoords", true, "Save the Q-vector with y gravitationally up and x pointing downstream");
+    std::vector<double>Qx_save,Qy_save,Qz_save;
+    declareProperty("Qx_vector", Qx_save, "The name of the vector in which to store the list of Qx", Direction::Output);
+    declareProperty("Qy_vector", Qy_save, "The name of the vector in which to store the list of Qy", Direction::Output);
+    declareProperty("Qz_vector", Qz_save, "The name of the vector in which to store the list of Qz", Direction::Output);
+
   }
 
   //----------------------------------------------------------------------------------------------
@@ -111,9 +116,13 @@ namespace MDEvents
 
     // open the output file
     std::string filename = getPropertyValue("Filename");
-    std::ofstream handle(filename.c_str(), std::ios::out | std::ios::binary);
-    if (!handle.is_open())
-      throw std::runtime_error("Failed to open file for writing");
+    std::ofstream handle;
+    if (!filename.empty())
+    {
+      handle.open(filename.c_str(), std::ios::out | std::ios::binary);
+      if (!handle.is_open())
+        throw std::runtime_error("Failed to open file for writing");
+    }
     // set up a descripter of where we are going
     this->initTargetWSDescr(wksp);
 
@@ -150,6 +159,7 @@ namespace MDEvents
 
     // loop through the eventlists
     float buffer[DIMS];
+    std::vector<double>Qx_save,Qy_save,Qz_save;
     for (std::size_t i = 0; i < numSpectra; ++i)
     {
       // get a reference to the event list
@@ -179,14 +189,21 @@ namespace MDEvents
         {
           buffer[dim] = static_cast<float>(coord_signs[dim] * locCoord[coord_map[dim]]);
         }
-        handle.write(reinterpret_cast<char*>(buffer), BUFF_SIZE);
+        Qx_save.push_back(static_cast<double>(buffer[0]));
+        Qy_save.push_back(static_cast<double>(buffer[1]));
+        Qz_save.push_back(static_cast<double>(buffer[2]));
+        if (!filename.empty()) handle.write(reinterpret_cast<char*>(buffer), BUFF_SIZE);
       } // end of loop over events in list
 
       prog.report();
     } // end of loop over spectra
+    setProperty("Qx_vector", Qx_save);
+    setProperty("Qy_vector", Qy_save);
+    setProperty("Qz_vector", Qz_save);
+
 
     // cleanup
-    handle.close();
+    if (!filename.empty())handle.close();
   }
 
   /**

Code/Mantid/Framework/PythonInterface/mantid/api/src/Exports/IPeaksWorkspace.cpp

@@ -28,6 +28,7 @@ void export_IPeaksWorkspace()
     .def("hasIntegratedPeaks", &IPeaksWorkspace::hasIntegratedPeaks, "Determine if the peaks have been integrated")
     .def("getRun", &IPeaksWorkspace::mutableRun, return_internal_reference<>(),
              "Return the Run object for this workspace")
+    .def("PeakInfoNumber", &IPeaksWorkspace::PeakInfoNumber, "Peak info number at Q vector for this workspace")
       ;
 
   REGISTER_SINGLEVALUE_HANDLER(IPeaksWorkspace_sptr);