Refs #7215 expose PeakInfo to python

mantidproject · Jun 4, 2013 · 7d6acc0 · 7d6acc0
1 parent 8a64104
commit 7d6acc0
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diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/IPeaksWorkspace.h b/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;
     };
 
 

diff --git a/Code/Mantid/Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h b/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 QLabFrame , 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;

diff --git a/Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp b/Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp
@@ -406,6 +406,52 @@ 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 */

diff --git a/Code/Mantid/Framework/PythonInterface/mantid/api/src/Exports/IPeaksWorkspace.cpp b/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);