Refs #21208 Add new methods to PeaksWorkspace

Framework/API/inc/MantidAPI/IPeaksWorkspace.h

@@ -80,6 +80,13 @@ public:
    */
   virtual void addPeak(const Mantid::Geometry::IPeak &ipeak) = 0;
 
+  //---------------------------------------------------------------------------------------------
+  /** Add a peak to the list
+   * @param position :: V3D positon of the peak.
+   * @param position :: Coordinate system frame of the peak position.
+   */
+  virtual void addPeak(const Kernel::V3D &position, const Kernel::SpecialCoordinateSystem &frame) = 0;
+
   //---------------------------------------------------------------------------------------------
   /** Return a reference to the Peak
    * @param peakNum :: index of the peak to get.
@@ -113,7 +120,17 @@ public:
    */
   virtual Mantid::Geometry::IPeak *
   createPeak(const Mantid::Kernel::V3D &QLabFrame,
-             boost::optional<double> detectorDistance) const = 0;
+             boost::optional<double> detectorDistance= boost::none) const = 0;
+
+  //---------------------------------------------------------------------------------------------
+  /** Create an instance of a Peak
+   * @param position :: enter of the peak in the specified frame
+   * @param frame :: the coordinate frame that the position is specified in.
+   * @return a pointer to a new Peak object.
+   */
+  virtual std::unique_ptr<Mantid::Geometry::IPeak>
+  createPeak(const Mantid::Kernel::V3D &position,
+             const Mantid::Kernel::SpecialCoordinateSystem &frame) const = 0;
 
   /**
    * Create an instance of a peak using a V3D

Framework/DataObjects/inc/MantidDataObjects/PeaksWorkspace.h

@@ -102,12 +102,18 @@ public:
   void addPeak(const Geometry::IPeak &peak) override;
   /// Move a peak object into this peaks workspace
   void addPeak(Peak &&peak);
+  void addPeak(const Kernel::V3D &position, const Kernel::SpecialCoordinateSystem &frame) override;
   Peak &getPeak(int peakNum) override;
   const Peak &getPeak(int peakNum) const override;
 
   Geometry::IPeak *createPeak(
       const Kernel::V3D &QLabFrame,
       boost::optional<double> detectorDistance = boost::none) const override;
+
+  std::unique_ptr<Geometry::IPeak> createPeak(
+      const Kernel::V3D &Position,
+      const Kernel::SpecialCoordinateSystem& frame) const override;
+
   std::vector<std::pair<std::string, std::string>>
   peakInfo(const Kernel::V3D &qFrame, bool labCoords) const override;
 
@@ -192,6 +198,8 @@ private:
   void initColumns();
   /// Adds a new PeakColumn of the given type
   void addPeakColumn(const std::string &name);
+  /// Create a peak from a QSample position
+  Peak *createPeakQSample(const Kernel::V3D &position) const;
 
   // ====================================== ITableWorkspace Methods
   // ==================================

Framework/DataObjects/src/PeaksWorkspace.cpp

@@ -183,6 +183,17 @@ void PeaksWorkspace::addPeak(const Geometry::IPeak &ipeak) {
   }
 }
 
+//---------------------------------------------------------------------------------------------
+/** Add a peak to the list
+ * @param position :: position on the peak in the specified coordinate frame
+ * @param frame :: the coordinate frame that the position is specified in
+ */
+void PeaksWorkspace::addPeak(const V3D &position, const SpecialCoordinateSystem &frame)
+{
+  auto peak = createPeak(position, frame);
+  addPeak(*peak);
+}
+
 //---------------------------------------------------------------------------------------------
 /** Add a peak to the list
  * @param peak :: Peak object to add (move) into this.
@@ -239,6 +250,42 @@ PeaksWorkspace::createPeak(const Kernel::V3D &QLabFrame,
   return peak;
 }
 
+//---------------------------------------------------------------------------------------------
+/** Creates an instance of a Peak BUT DOES NOT ADD IT TO THE WORKSPACE
+ * @param position :: position of the center of the peak, in reciprocal space
+ * @param frame :: the coordinate system that the position is specified in
+ * detector. You do NOT need to explicitly provide this distance.
+ * @return a pointer to a new Peak object.
+ */
+std::unique_ptr<Geometry::IPeak>
+PeaksWorkspace::createPeak(const Kernel::V3D &position,
+                           const Kernel::SpecialCoordinateSystem &frame) const {
+    if (frame == Mantid::Kernel::HKL) {
+      return std::unique_ptr<Geometry::IPeak>(createPeakHKL(position));
+    } else if (frame == Mantid::Kernel::QLab) {
+      return std::unique_ptr<Geometry::IPeak>(createPeak(position));
+    } else {
+      return std::unique_ptr<Geometry::IPeak>(createPeakQSample(position));
+    }
+}
+
+//---------------------------------------------------------------------------------------------
+/** Creates an instance of a Peak BUT DOES NOT ADD IT TO THE WORKSPACE
+ * @param position :: QSample position of the center of the peak, in reciprocal space
+ * detector. You do NOT need to explicitly provide this distance.
+ * @return a pointer to a new Peak object.
+ */
+Peak *PeaksWorkspace::createPeakQSample(const V3D &position) const
+{
+  // Create a peak from QSampleFrame
+  const auto goniometer = run().getGoniometer();
+  // create a peak using the qLab frame
+  auto peak = new Peak(getInstrument(), position, goniometer.getR());
+  // Take the run number from this
+  peak->setRunNumber(getRunNumber());
+  return peak;
+}
+
 /**
  * Returns selected information for a "peak" at QLabFrame.
  *

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

@@ -37,6 +37,10 @@ IPeak *createPeakQLabWithDistance(IPeaksWorkspace &self, const object &data,
       Mantid::PythonInterface::Converters::PyObjectToV3D(data)(),
       detectorDistance);
 }
+/// Create a peak via it's QLab value from a list or numpy array
+void addPeak(IPeaksWorkspace &self, const IPeak& peak) {
+  self.addPeak(peak);
+}
 }
 
 void export_IPeaksWorkspace() {
@@ -45,7 +49,7 @@ void export_IPeaksWorkspace() {
          boost::noncopyable>("IPeaksWorkspace", no_init)
       .def("getNumberPeaks", &IPeaksWorkspace::getNumberPeaks, arg("self"),
            "Returns the number of peaks within the workspace")
-      .def("addPeak", &IPeaksWorkspace::addPeak, (arg("self"), arg("peak")),
+      .def("addPeak", addPeak, (arg("self"), arg("peak")),
            "Add a peak to the workspace")
       .def("removePeak", &IPeaksWorkspace::removePeak,
            (arg("self"), arg("peak_num")), "Remove a peak from the workspace")