Refs #16812 get user script working

Framework/Algorithms/src/CreatePeaksWorkspace.cpp

@@ -43,6 +43,7 @@ void CreatePeaksWorkspace::exec() {
     Progress progress(this, 0, 1, NumberOfPeaks);
 
     out->setInstrument(instWS->getInstrument());
+    out->mutableRun().setGoniometer(instWS->run().getGoniometer().getR(), false);
     // Create some default peaks
     for (int i = 0; i < NumberOfPeaks; i++) {
       out->addPeak(Peak(out->getInstrument(),

Framework/DataObjects/src/PeaksWorkspace.cpp

@@ -192,7 +192,19 @@ const Peak &PeaksWorkspace::getPeak(const int peakNum) const {
 Geometry::IPeak *
 PeaksWorkspace::createPeak(Kernel::V3D QLabFrame,
                            boost::optional<double> detectorDistance) const {
-  return new Peak(this->getInstrument(), QLabFrame, detectorDistance);
+  Geometry::Goniometer goniometer = this->run().getGoniometer();
+
+  // create a peak using the qLab frame
+  auto peak =
+      new Peak(this->getInstrument(), QLabFrame, detectorDistance);
+
+  // Set the goniometer
+  peak->setGoniometerMatrix(goniometer.getR());
+
+  // Take the run number from this
+  peak->setRunNumber(this->getRunNumber());
+
+  return peak;
 }
 
 /**

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

@@ -2,6 +2,8 @@
 #include "MantidGeometry/Crystal/IPeak.h"
 #include <boost/python/class.hpp>
 #include <boost/python/register_ptr_to_python.hpp>
+#include "MantidPythonInterface/kernel/Converters/PyObjectToMatrix.h"
+#include <boost/optional.hpp>
 
 using Mantid::Geometry::IPeak;
 using namespace boost::python;
@@ -9,6 +11,7 @@ using namespace boost::python;
 GET_POINTER_SPECIALIZATION(IPeak)
 
 namespace {
+using namespace Mantid::PythonInterface;
 Mantid::Geometry::PeakShape_sptr getPeakShape(IPeak &peak) {
   // Use clone to make a copy of the PeakShape.
   return Mantid::Geometry::PeakShape_sptr(peak.getPeakShape().clone());
@@ -33,6 +36,10 @@ void setQSampleFrame2(IPeak &peak, Mantid::Kernel::V3D qSampleFrame,
   // Set the qsample frame. Detector distance specified.
   return peak.setQSampleFrame(qSampleFrame, distance);
 }
+
+void setGoniometerMatrix(IPeak &self, const object &data) {
+  self.setGoniometerMatrix(Converters::PyObjectToMatrix(data)());
+}
 }
 
 void export_IPeak() {
@@ -131,6 +138,9 @@ void export_IPeak() {
            "Return the # of counts in the bin at its peak")
       .def("setBinCount", &IPeak::setBinCount, (arg("self"), arg("bin_count")),
            "Set the # of counts in the bin at its peak")
+      .def("setGoniometerMatrix", &setGoniometerMatrix,
+           (arg("self"), arg("goniometerMatrix")),
+           "Set the goniometer of the peak")
       .def("getRow", &IPeak::getRow, arg("self"),
            "For RectangularDetectors only, returns "
            "the row (y) of the pixel of the "

Framework/PythonInterface/test/python/mantid/api/IPeaksWorkspaceTest.py

@@ -70,11 +70,17 @@ class IPeaksWorkspaceTest(unittest.TestCase):
             p.setQLabFrame(V3D(1,1,1))
         except Exception:
             self.fail("Tried setQLabFrame with one V3D argument")
+        self.assertAlmostEquals( p.getQLabFrame().X(), -1.4976057446828845, places=10)
+        self.assertAlmostEquals( p.getQLabFrame().Y(), 0.059904229787315376, places=10)
+        self.assertAlmostEquals( p.getQLabFrame().Z(), 1.4400957702126842, places=10)
         
         try:
             p.setQLabFrame(V3D(1,1,1), 1)
         except Exception:
             self.fail("Tried setQLabFrame with one V3D argument and a double distance")
+        self.assertAlmostEquals( p.getQLabFrame().X(), 1.0, places=10)
+        self.assertAlmostEquals( p.getQLabFrame().Y(), 1.0, places=10)
+        self.assertAlmostEquals( p.getQLabFrame().Z(), 1.0, places=10)
         
     def test_peak_setQSampleFrame(self):
         pws = WorkspaceCreationHelper.createPeaksWorkspace(1, True)
@@ -83,11 +89,17 @@ class IPeaksWorkspaceTest(unittest.TestCase):
             p.setQSampleFrame(V3D(1,1,1))
         except Exception:
             self.fail("Tried setQSampleFrame with one V3D argument")
+        self.assertAlmostEquals( p.getQSampleFrame().X(), -1.4976057446828845, places=10)
+        self.assertAlmostEquals( p.getQSampleFrame().Y(), 0.059904229787315376, places=10)
+        self.assertAlmostEquals( p.getQSampleFrame().Z(), 1.4400957702126842, places=10)
         
         try:
             p.setQSampleFrame(V3D(1,1,1), 1)
         except Exception:
             self.fail("Tried setQSampleFrame with one V3D argument and a double distance")
+        self.assertAlmostEquals( p.getQSampleFrame().X(), 1.0, places=10)
+        self.assertAlmostEquals( p.getQSampleFrame().Y(), 1.0, places=10)
+        self.assertAlmostEquals( p.getQSampleFrame().Z(), 1.0, places=10)