Re #24314 set optimizecrystalplacement to update peak sample pos

Framework/Crystal/src/OptimizeCrystalPlacement.cpp

@@ -449,7 +449,7 @@ void OptimizeCrystalPlacement::exec() {
   UBinv.Invert();
   UBinv /= (2 * M_PI);
   for (int i = 0; i < outPeaks->getNumberPeaks(); ++i) {
-
+    outPeaks->getPeak(i).setSamplePos(newSampPos);
     int RunNum = outPeaks->getPeak(i).getRunNumber();
     std::string RunNumStr = std::to_string(RunNum);
     Matrix<double> GonMatrix;

Framework/DataObjects/inc/MantidDataObjects/Peak.h

@@ -110,6 +110,8 @@ public:
   void setBankName(std::string m_bankName);
   void setHKL(double H, double K, double L) override;
   void setHKL(const Mantid::Kernel::V3D &HKL) override;
+  void setSamplePos(double samX, double samY, double samZ) override;
+  void setSamplePos(const Mantid::Kernel::V3D &XYZ) override;
   void resetHKL();
 
   Mantid::Kernel::V3D getQLabFrame() const override;
@@ -160,6 +162,7 @@ public:
   int getPeakNumber() const override;
 
   virtual Mantid::Kernel::V3D getDetPos() const override;
+  virtual Mantid::Kernel::V3D getSamplePos() const override;
   double getL1() const override;
   double getL2() const override;
 

Framework/DataObjects/src/Peak.cpp

@@ -811,6 +811,30 @@ void Peak::setHKL(const Mantid::Kernel::V3D &HKL) {
   m_L = HKL.Z();
 }
 
+/** Set sample position
+*
+* @ doubles x,y,z-> samplePos(x), samplePos(y), samplePos(z)
+*/
+void Peak::setSamplePos(double samX, double samY, double samZ) {
+
+  this->samplePos[0] = samX;
+  this->samplePos[1] = samY;
+  this->samplePos[2] = samZ;
+
+}
+
+
+/** Set sample position
+*
+* @param XYZ :: vector x,y,z-> samplePos(x), samplePos(y), samplePos(z)
+*/
+void Peak::setSamplePos(const Mantid::Kernel::V3D & XYZ) {
+
+  this->samplePos[0] = XYZ[0];
+  this->samplePos[1] = XYZ[1];
+  this->samplePos[2] = XYZ[2];
+
+}
 //----------------------------------------------------------------------------------------------
 /** Return the # of counts in the bin at its peak*/
 double Peak::getBinCount() const { return m_binCount; }
@@ -923,6 +947,10 @@ void Peak::setPeakNumber(int m_peakNumber) {
 /** Return the detector position vector */
 Mantid::Kernel::V3D Peak::getDetPos() const { return detPos; }
 
+// -------------------------------------------------------------------------------------
+/** Return the sample position vector */
+Mantid::Kernel::V3D Peak::getSamplePos() const { return samplePos; }
+
 // -------------------------------------------------------------------------------------
 /** Return the L1 flight path length (source to sample), in meters. */
 double Peak::getL1() const { return (samplePos - sourcePos).norm(); }

Framework/Geometry/inc/MantidGeometry/Crystal/IPeak.h

@@ -45,11 +45,14 @@ public:
   virtual double getK() const = 0;
   virtual double getL() const = 0;
   virtual Mantid::Kernel::V3D getHKL() const = 0;
+  virtual Mantid::Kernel::V3D getSamplePos() const = 0;
   virtual void setH(double m_H) = 0;
   virtual void setK(double m_K) = 0;
   virtual void setL(double m_L) = 0;
   virtual void setHKL(double H, double K, double L) = 0;
   virtual void setHKL(const Mantid::Kernel::V3D &HKL) = 0;
+  virtual void setSamplePos(double samX, double samY, double samZ) = 0;
+  virtual void setSamplePos(const Mantid::Kernel::V3D &XYZ) = 0;
   virtual Mantid::Kernel::V3D getDetectorPosition() const = 0;
   virtual Mantid::Kernel::V3D getDetectorPositionNoCheck() const = 0;
 

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

@@ -87,9 +87,14 @@ void export_IPeak() {
       .def("getL", &IPeak::getL, arg("self"), "Get the L index of the peak")
       .def("getHKL", &IPeak::getHKL, arg("self"),
            "Get HKL as a :class:`~mantid.kernel.V3D` object")
+      .def("getSamplePos", &IPeak::getSamplePos, arg("self"),
+           "Get the cached samplePos as a :class:`~mantid.kernel.V3D` object")
       .def("setHKL", (void (IPeak::*)(double, double, double)) & IPeak::setHKL,
            (arg("self"), arg("h"), arg("k"), arg("l")),
            "Set the HKL values of this peak")
+      .def("setSamplePos", (void (IPeak::*)(double, double, double)) & IPeak::setSamplePos,
+           (arg("self"), arg("samX"), arg("samY"), arg("samZ")),
+           "Set the samplePos value of this peak.  It does not set the instrument sample position.")
       .def("setH", &IPeak::setH, (arg("self"), arg("h")),
            "Get the H index of the peak")
       .def("setK", &IPeak::setK, (arg("self"), arg("k")),