Refs #22420 change save and load isaw peaks

Framework/Crystal/inc/MantidCrystal/LoadIsawPeaks.h

@@ -42,6 +42,8 @@ public:
   int confidence(Kernel::FileDescriptor &descriptor) const override;
 
 private:
+  bool m_ModStru;
+
   /// Initialise the properties
   void init() override;
 

Framework/Crystal/inc/MantidCrystal/SaveIsawPeaks.h

@@ -39,6 +39,8 @@ public:
   }
 
 private:
+  bool m_ModStru = false;
+
   /// Initialise the properties
   void init() override;
   /// Run the algorithm

Framework/Crystal/src/LoadIsawPeaks.cpp

@@ -154,6 +154,11 @@ std::string LoadIsawPeaks::readHeader(PeaksWorkspace_sptr outWS,
     date = Types::Core::DateAndTime::getCurrentTime().toISO8601String();
   else if (tag == "Date:")
     date = getWord(in, false);
+  tag = getWord(in, false);
+  if (tag == "MOD")
+    m_ModStru = true;
+  else
+    m_ModStru = false;
   readToEndOfLine(in, true);
 
   // Now we load the instrument using the name and date
@@ -298,6 +303,15 @@ DataObjects::Peak LoadIsawPeaks::readPeak(PeaksWorkspace_sptr outWS,
   h = std::stod(getWord(in, false), nullptr);
   k = std::stod(getWord(in, false), nullptr);
   l = std::stod(getWord(in, false), nullptr);
+  int mod1 = 0;
+  int mod2 = 0;
+  int mod3 = 0;
+  if (m_ModStru) {
+      mod1 = std::stoi(getWord(in, false), nullptr);
+      mod2 = std::stoi(getWord(in, false), nullptr);
+      mod3 = std::stoi(getWord(in, false), nullptr);
+  }
+          
 
   col = std::stod(getWord(in, false), nullptr);
   row = std::stod(getWord(in, false), nullptr);
@@ -329,6 +343,9 @@ DataObjects::Peak LoadIsawPeaks::readPeak(PeaksWorkspace_sptr outWS,
   // Create the peak object
   Peak peak(outWS->getInstrument(), pixelID, wl);
   peak.setHKL(qSign * h, qSign * k, qSign * l);
+  if (m_ModStru) {
+  peak.setModStru(V3D(mod1, mod2, mod3));
+  }
   peak.setIntensity(Inti);
   peak.setSigmaIntensity(SigI);
   peak.setBinCount(IPK);

Framework/Crystal/src/SaveIsawPeaks.cpp

@@ -94,6 +94,8 @@ void SaveIsawPeaks::exec() {
   runMap_t runMap;
   for (size_t i = 0; i < peaks.size(); ++i) {
     Peak &p = peaks[i];
+    if (p.getModStru()[0] > 0)
+      m_ModStru = true;
     int run = p.getRunNumber();
     int bank = 0;
     std::string bankName = p.getBankName();
@@ -152,7 +154,9 @@ void SaveIsawPeaks::exec() {
     // For now, this allows the proper instrument to be loaded back after
     // saving.
     Types::Core::DateAndTime expDate = inst->getValidFromDate() + 1.0;
-    out << expDate.toISO8601String() << '\n';
+    out << expDate.toISO8601String();
+    if (m_ModStru) out << "MOD";
+    out << '\n';
 
     out << "6         L1    T0_SHIFT\n";
     out << "7 " << std::setw(10);
@@ -320,6 +324,12 @@ void SaveIsawPeaks::exec() {
               << Utils::round(qSign * p.getK()) << std::setw(5)
               << Utils::round(qSign * p.getL());
 
+          if (m_ModStru) {
+          V3D mod = p.getModStru();
+             out << std::setw(5) <<  mod[0] << std::setw(5)
+              << mod[1] << std::setw(5) << mod[2];
+          }
+
           // Row/column
           out << std::setw(8) << std::fixed << std::setprecision(2)
               << static_cast<double>(p.getCol()) << " ";

Framework/DataObjects/inc/MantidDataObjects/Peak.h

@@ -152,6 +152,8 @@ public:
   void setCol(int m_col);
   void setPeakNumber(int m_peakNumber) override;
   int getPeakNumber() const override;
+  void setModStru(Mantid::Kernel::V3D m_ModStru) override;
+  Mantid::Kernel::V3D getModStru() const override;
 
   virtual Mantid::Kernel::V3D getDetPos() const override;
   double getL1() const override;
@@ -247,6 +249,7 @@ private:
 
   // keep peak number
   int m_peakNumber;
+  Mantid::Kernel::V3D m_ModStru;
 
   /// List of contributing detectors IDs
   std::set<int> m_detIDs;

Framework/DataObjects/src/Peak.cpp

@@ -29,7 +29,7 @@ Peak::Peak()
       m_finalEnergy(0.), m_GoniometerMatrix(3, 3, true),
       m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
       m_row(-1), m_col(-1), m_orig_H(0), m_orig_K(0), m_orig_L(0),
-      m_peakNumber(0), m_peakShape(boost::make_shared<NoShape>()) {
+      m_peakNumber(0), m_ModStru(V3D(0,0,0)),  m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
 }
 
@@ -49,7 +49,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst,
     : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
       m_binCount(0), m_GoniometerMatrix(3, 3, true),
       m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
-      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
+      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0), m_ModStru(V3D(0,0,0)),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   this->setInstrument(m_inst);
@@ -76,7 +76,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst,
     : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
       m_binCount(0), m_GoniometerMatrix(goniometer),
       m_InverseGoniometerMatrix(goniometer), m_runNumber(0), m_monitorCount(0),
-      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
+      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0), m_ModStru(V3D(0,0,0)),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -99,7 +99,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
     : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
       m_binCount(0), m_GoniometerMatrix(3, 3, true),
       m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
-      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
+      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0), m_ModStru(V3D(0,0,0)),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   this->setInstrument(m_inst);
@@ -121,7 +121,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
     : m_H(HKL[0]), m_K(HKL[1]), m_L(HKL[2]), m_intensity(0),
       m_sigmaIntensity(0), m_binCount(0), m_GoniometerMatrix(3, 3, true),
       m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
-      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
+      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0), m_ModStru(V3D(0,0,0)),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   this->setInstrument(m_inst);
@@ -145,7 +145,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, int m_detectorID,
     : m_H(HKL[0]), m_K(HKL[1]), m_L(HKL[2]), m_intensity(0),
       m_sigmaIntensity(0), m_binCount(0), m_GoniometerMatrix(goniometer),
       m_InverseGoniometerMatrix(goniometer), m_runNumber(0), m_monitorCount(0),
-      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0),
+      m_orig_H(0), m_orig_K(0), m_orig_L(0), m_peakNumber(0), m_ModStru(V3D(0,0,0)),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -169,7 +169,7 @@ Peak::Peak(const Geometry::Instrument_const_sptr &m_inst, double scattering,
       m_binCount(0), m_GoniometerMatrix(3, 3, true),
       m_InverseGoniometerMatrix(3, 3, true), m_runNumber(0), m_monitorCount(0),
       m_row(-1), m_col(-1), m_orig_H(0), m_orig_K(0), m_orig_L(0),
-      m_peakNumber(0), m_peakShape(boost::make_shared<NoShape>()) {
+      m_peakNumber(0), m_ModStru(V3D(0,0,0)), m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   this->setInstrument(m_inst);
   this->setWavelength(m_Wavelength);
@@ -198,6 +198,7 @@ Peak::Peak(const Peak &other)
       samplePos(other.samplePos), detPos(other.detPos),
       m_orig_H(other.m_orig_H), m_orig_K(other.m_orig_K),
       m_orig_L(other.m_orig_L), m_peakNumber(other.m_peakNumber),
+      m_ModStru(other.m_ModStru),
       m_detIDs(other.m_detIDs), m_peakShape(other.m_peakShape->clone()),
       convention(other.convention) {}
 
@@ -220,6 +221,7 @@ Peak::Peak(const Geometry::IPeak &ipeak)
       m_monitorCount(ipeak.getMonitorCount()), m_row(ipeak.getRow()),
       m_col(ipeak.getCol()), m_orig_H(0.), m_orig_K(0.), m_orig_L(0.),
       m_peakNumber(ipeak.getPeakNumber()),
+      m_ModStru(ipeak.getModStru()),
       m_peakShape(boost::make_shared<NoShape>()) {
   convention = Kernel::ConfigService::Instance().getString("Q.convention");
   if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)
@@ -894,6 +896,11 @@ int Peak::getCol() const { return m_col; }
  * Returns -1 if it could not find it. */
 int Peak::getPeakNumber() const { return m_peakNumber; }
 
+// -------------------------------------------------------------------------------------
+/**Returns the unique peak number
+ * Returns -1 if it could not find it. */
+V3D Peak::getModStru() const { return m_ModStru; }
+
 // -------------------------------------------------------------------------------------
 /** For RectangularDetectors only, sets the row (y) of the pixel of the
  * detector.
@@ -913,6 +920,13 @@ void Peak::setPeakNumber(int m_peakNumber) {
   this->m_peakNumber = m_peakNumber;
 }
 
+// -------------------------------------------------------------------------------------
+/** Sets the modulated peak structure number
+ * @param m_ModStrur :: modulated peak structure value   */
+void Peak::setModStru(V3D m_ModStru) {
+  this->m_ModStru = m_ModStru;
+}
+
 // -------------------------------------------------------------------------------------
 /** Return the detector position vector */
 Mantid::Kernel::V3D Peak::getDetPos() const { return detPos; }

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

@@ -82,6 +82,9 @@ public:
   virtual int getPeakNumber() const = 0;
   virtual void setPeakNumber(int m_PeakNumber) = 0;
 
+  virtual Mantid::Kernel::V3D getModStru() const = 0;
+  virtual void setModStru(Mantid::Kernel::V3D m_ModStru) = 0;
+
   virtual Mantid::Kernel::Matrix<double> getGoniometerMatrix() const = 0;
   virtual void setGoniometerMatrix(
       const Mantid::Kernel::Matrix<double> &m_GoniometerMatrix) = 0;

Framework/Geometry/test/MockObjects.h

@@ -67,8 +67,10 @@ public:
   MOCK_CONST_METHOD0(getInstrument, Geometry::Instrument_const_sptr());
   MOCK_CONST_METHOD0(getRunNumber, int());
   MOCK_CONST_METHOD0(getPeakNumber, int());
+  MOCK_CONST_METHOD0(getModStru, int());
   MOCK_METHOD1(setRunNumber, void(int m_RunNumber));
   MOCK_METHOD1(setPeakNumber, void(int m_PeakNumber));
+  MOCK_METHOD1(setModStru, void(int m_ModStru));
   MOCK_CONST_METHOD0(getMonitorCount, double());
   MOCK_METHOD1(setMonitorCount, void(double m_MonitorCount));
   MOCK_CONST_METHOD0(getH, double());

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

@@ -61,6 +61,8 @@ void export_IPeak() {
            "cache values related to it.")
       .def("getRunNumber", &IPeak::getRunNumber, arg("self"),
            "Return the run number this peak was measured at")
+      .def("getModStru", &IPeak::getModStru, arg("self"),
+           "Return the modulated scructure for this peak")
       .def("getPeakNumber", &IPeak::getPeakNumber, arg("self"),
            "Return the peak number for this peak")
       .def("getBankName", &IPeak::getBankName, arg("self"),
@@ -68,6 +70,9 @@ void export_IPeak() {
       .def("setRunNumber", &IPeak::setRunNumber,
            (arg("self"), arg("run_number")),
            "Set the run number that measured this peak")
+      .def("setModStru", &IPeak::setModStru,
+           (arg("self"), arg("modulated_structure")),
+           "Set the modulated structure for this peak")
       .def("setPeakNumber", &IPeak::setPeakNumber,
            (arg("self"), arg("peak_number")),
            "Set the peak number for this peak")