Refs #22420 add offset properties

Framework/Crystal/inc/MantidCrystal/LoadIsawPeaks.h

@@ -43,6 +43,9 @@ public:
 
 private:
   bool m_ModStru;
+  std::vector<double>m_offset1 = {0.0, 0.0, 0.0};
+  std::vector<double>m_offset2 = {0.0, 0.0, 0.0};
+  std::vector<double>m_offset3 = {0.0, 0.0, 0.0};
 
   /// Initialise the properties
   void init() override;

Framework/Crystal/inc/MantidCrystal/SaveIsawPeaks.h

@@ -8,10 +8,6 @@
 
 namespace Mantid {
 
-namespace Kernel {
-class V3D;
-}
-
 namespace Crystal {
 
 /** Save a PeaksWorkspace to a ISAW-style ASCII .peaks file.

Framework/Crystal/src/LoadIsawPeaks.cpp

@@ -198,6 +198,20 @@ std::string LoadIsawPeaks::readHeader(PeaksWorkspace_sptr outWS,
     Strings::convert(getWord(in, false), bank);
     if (s == "5")
       det.push_back(bank);
+    if (s == "9") {
+      m_offset1[0] = std::stod(getWord(in, false), nullptr);
+      m_offset1[1] = std::stod(getWord(in, false), nullptr);
+      m_offset1[2] = std::stod(getWord(in, false), nullptr);
+      m_offset2[0] = std::stod(getWord(in, false), nullptr);
+      m_offset2[1] = std::stod(getWord(in, false), nullptr);
+      m_offset2[2] = std::stod(getWord(in, false), nullptr);
+      m_offset3[0] = std::stod(getWord(in, false), nullptr);
+      m_offset3[1] = std::stod(getWord(in, false), nullptr);
+      m_offset3[2] = std::stod(getWord(in, false), nullptr);
+      outWS->mutableRun().addProperty<std::vector<double>>("Offset1", m_offset1, true);
+      outWS->mutableRun().addProperty<std::vector<double>>("Offset2", m_offset2, true);
+      outWS->mutableRun().addProperty<std::vector<double>>("Offset3", m_offset3, true);
+    }
   }
   // Find bank numbers in instument that are not in header lines
   std::string maskBanks;
@@ -303,13 +317,18 @@ 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;
+  V3D mod = V3D(0,0,0);
   if (m_ModStru) {
-      mod1 = std::stoi(getWord(in, false), nullptr);
-      mod2 = std::stoi(getWord(in, false), nullptr);
-      mod3 = std::stoi(getWord(in, false), nullptr);
+      mod[0] = std::stoi(getWord(in, false), nullptr);
+      mod[1] = std::stoi(getWord(in, false), nullptr);
+      mod[2] = std::stoi(getWord(in, false), nullptr);
+              double deltaH = mod[0]*m_offset1[0]+mod[1]*m_offset2[0]+mod[2]*m_offset3[0];
+              double deltaK = mod[0]*m_offset1[1]+mod[1]*m_offset2[1]+mod[2]*m_offset3[1];
+              double deltaL = mod[0]*m_offset1[2]+mod[1]*m_offset2[2]+mod[2]*m_offset3[2];
+
+      h += deltaH;
+      k += deltaK;
+      l += deltaL;
   }
           
 
@@ -344,7 +363,7 @@ DataObjects::Peak LoadIsawPeaks::readPeak(PeaksWorkspace_sptr outWS,
   Peak peak(outWS->getInstrument(), pixelID, wl);
   peak.setHKL(qSign * h, qSign * k, qSign * l);
   if (m_ModStru) {
-  peak.setModStru(V3D(mod1, mod2, mod3));
+  peak.setModStru(mod);
   }
   peak.setIntensity(Inti);
   peak.setSigmaIntensity(SigI);

Framework/Crystal/src/PredictSatellitePeaks.cpp

@@ -13,6 +13,7 @@
 #include "MantidKernel/ArrayProperty.h"
 #include "MantidKernel/ArrayLengthValidator.h"
 #include "MantidKernel/EnabledWhenProperty.h"
+#include "MantidAPI/Run.h"
 
 #include <boost/math/special_functions/round.hpp>
 
@@ -120,7 +121,7 @@ void PredictSatellitePeaks::exec() {
     offsets3.push_back(0.0);
     offsets3.push_back(0.0);
     offsets3.push_back(0.0);
-  }
+  } 
 
   bool includePeaksInRange = getProperty("IncludeAllPeaksInRange");
 
@@ -138,6 +139,9 @@ void PredictSatellitePeaks::exec() {
   auto OutPeaks = boost::dynamic_pointer_cast<IPeaksWorkspace>(
       WorkspaceFactory::Instance().createPeaks());
   OutPeaks->setInstrument(Instr);
+  OutPeaks->mutableRun().addProperty<std::vector<double>>("Offset1", offsets1, true);
+  OutPeaks->mutableRun().addProperty<std::vector<double>>("Offset2", offsets2, true);
+  OutPeaks->mutableRun().addProperty<std::vector<double>>("Offset3", offsets3, true);
 
   V3D hkl;
   int peakNum = 0;

Framework/Crystal/src/SaveIsawPeaks.cpp

@@ -97,7 +97,7 @@ void SaveIsawPeaks::exec() {
   runMap_t runMap;
   for (size_t i = 0; i < peaks.size(); ++i) {
     Peak &p = peaks[i];
-    if (p.getModStru()[0] > 0)
+    if (p.getModStru() != V3D(0,0,0))
       m_ModStru = true;
     int run = p.getRunNumber();
     int bank = 0;
@@ -268,6 +268,22 @@ void SaveIsawPeaks::exec() {
   // =========================================
 
   // Go in order of run numbers
+        auto run = ws->mutableRun();
+        std::vector<double> offset1 = run.getPropertyValueAsType<std::vector<double>>("Offset1");
+        std::vector<double> offset2 = run.getPropertyValueAsType<std::vector<double>>("Offset2");
+        std::vector<double> offset3 = run.getPropertyValueAsType<std::vector<double>>("Offset3");
+    if (m_ModStru) {
+        out << "9  OFFSETS ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset1[0] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset1[1] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset1[2] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset2[0] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset2[1] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset2[2] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset3[0] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset3[1] << " ";
+        out << std::setw(8) << std::fixed << std::setprecision(2) << offset3[2] << "\n";
+  }
   int maxPeakNumb = 0;
   int appendPeakNumb = 0;
   runMap_t::iterator runMap_it;
@@ -324,10 +340,14 @@ void SaveIsawPeaks::exec() {
           // HKL's are flipped by -1 because of the internal Q convention
           // unless Crystallography convention
           if (m_ModStru) {
-          V3D mod = p.getModStru();
-          out << std::setw(5) << Utils::round(qSign * (p.getH()-mod[0]*0.5)) << std::setw(5)
-              << Utils::round(qSign * (p.getK()-mod[1])) << std::setw(5)
-              << Utils::round(qSign * (p.getL()-mod[2]));
+              V3D mod = p.getModStru();
+              double deltaH = mod[0]*offset1[0]+mod[1]*offset2[0]+mod[2]*offset3[0];
+              double deltaK = mod[0]*offset1[1]+mod[1]*offset2[1]+mod[2]*offset3[1];
+              double deltaL = mod[0]*offset1[2]+mod[1]*offset2[2]+mod[2]*offset3[2];
+              out << std::setw(5) << Utils::round(qSign * (p.getH()-deltaH)) << std::setw(5)
+                  << Utils::round(qSign * (p.getK()-deltaK)) << std::setw(5)
+                  << Utils::round(qSign * (p.getL()-deltaL));
+
              out << std::setw(5) <<  Utils::round(qSign * mod[0]) << std::setw(5)
               << Utils::round(qSign * mod[1]) << std::setw(5) << Utils::round(qSign * mod[2]);
           }

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

@@ -83,7 +83,7 @@ public:
   virtual void setPeakNumber(int m_PeakNumber) = 0;
 
   virtual Mantid::Kernel::V3D getModStru() const = 0;
-  virtual void setModStru(Mantid::Kernel::V3D m_ModStru) = 0;
+  virtual void setModStru(std::vector<double> m_ModStru) = 0;
 
   virtual Mantid::Kernel::Matrix<double> getGoniometerMatrix() const = 0;
   virtual void setGoniometerMatrix(

Framework/Geometry/test/MockObjects.h

@@ -67,7 +67,7 @@ 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_CONST_METHOD0(getModStru, Mantid::Kernel::V3D());
   MOCK_METHOD1(setRunNumber, void(int m_RunNumber));
   MOCK_METHOD1(setPeakNumber, void(int m_PeakNumber));
   MOCK_METHOD1(setModStru, void(int m_ModStru));