Refs #22420 correct indexing

Framework/Crystal/src/FindUBUsingIndexedPeakswithSatellites.cpp

@@ -135,12 +135,13 @@ void FindUBUsingIndexedPeakswithSatellites::logLattice(
   }
 }
 int FindUBUsingIndexedPeakswithSatellites::getModulationDimension(V3D &mnp) {
+  // Find the number of modulation vectors that are nonzero
   int ModDim = 0;
-  if (mnp[0] != 0 && ModDim == 0)
+  if (mnp[0] != 0)
     ModDim = 1;
-  if (mnp[1] != 0 && ModDim == 1)
+  if (mnp[1] != 0)
     ModDim = 2;
-  if (mnp[2] != 0 && ModDim == 2)
+  if (mnp[2] != 0)
     ModDim = 3;
   return ModDim;
 }

Framework/Crystal/src/PredictSatellitePeaks.cpp

@@ -173,12 +173,10 @@ void PredictSatellitePeaks::exec() {
   auto orientedUB = goniometer * UB;
   HKLFilterWavelength lambdaFilter(orientedUB, lambdaMin, lambdaMax);
   int seqNum = 0;
-  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);
+  Sample &sampleOut = OutPeaks->mutableSample();
+  sampleOut.getOrientedLattice().setModVec1(offsets1);
+  sampleOut.getOrientedLattice().setModVec2(offsets2);
+  sampleOut.getOrientedLattice().setModVec3(offsets3);
   for (auto it = possibleHKLs.begin(); it != possibleHKLs.end(); ++it) {
     V3D hkl = *it;
     if (crossTerms) {
@@ -235,12 +233,10 @@ void PredictSatellitePeaks::exec_peaks() {
   vector<vector<int>> AlreadyDonePeaks;
   int seqNum = 0;
   HKLFilterWavelength lambdaFilter(DblMatrix(3, 3, true), 0.1, 100.);
-  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);
+  Sample &sampleOut = OutPeaks->mutableSample();
+  sampleOut.getOrientedLattice().setModVec1(offsets1);
+  sampleOut.getOrientedLattice().setModVec2(offsets2);
+  sampleOut.getOrientedLattice().setModVec3(offsets3);
   std::vector<Peak> peaks = Peaks->getPeaks();
   for (auto it = peaks.begin(); it != peaks.end(); ++it) {
     auto peak = *it;

Framework/Crystal/src/SaveIsawPeaks.cpp

@@ -2,6 +2,8 @@
 #include "MantidAPI/FileProperty.h"
 #include "MantidAPI/InstrumentValidator.h"
 #include "MantidAPI/Run.h"
+#include "MantidAPI/Sample.h"
+#include "MantidGeometry/Crystal/OrientedLattice.h"
 #include "MantidDataObjects/Peak.h"
 #include "MantidDataObjects/PeaksWorkspace.h"
 #include "MantidDataObjects/Workspace2D.h"
@@ -274,10 +276,10 @@ void SaveIsawPeaks::exec() {
   // Go in order of run numbers
   std::vector<double> offset1, offset2, offset3;
   if (m_isModulatedStructure) {
-    auto run = ws->mutableRun();
-    offset1 = run.getPropertyValueAsType<std::vector<double>>("Offset1");
-    offset2 = run.getPropertyValueAsType<std::vector<double>>("Offset2");
-    offset3 = run.getPropertyValueAsType<std::vector<double>>("Offset3");
+    Sample &sample = ws->mutableSample();
+    offset1 = sample.getOrientedLattice().getModVec(0);
+    offset2 = sample.getOrientedLattice().getModVec(1);
+    offset3 = sample.getOrientedLattice().getModVec(2);
     out << "9  MODVECTOR ";
     writeOffsets(out, qSign, offset1);
     writeOffsets(out, qSign, offset2);

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

@@ -116,6 +116,10 @@ public:
   void setModerr1(double _dh1err, double _dk1err, double _dl1err);
   void setModerr2(double _dh2err, double _dk2err, double _dl2err);
   void setModerr3(double _dh3err, double _dk3err, double _dl3err);
+  void setMaxOrder(int MaxO);
+  void setCrossTerm(bool CT);
+  int getMaxOrder();
+  bool getCrossTerm();
 
   const Kernel::V3D getModVec(int j) const;
   const Kernel::V3D getVecErr(int j) const;
@@ -209,6 +213,8 @@ protected:
   Kernel::DblMatrix ModHKL;
 
   Kernel::DblMatrix errorModHKL;
+  int MaxOrder;
+  bool CrossTerm;
 
   // Private functions
 

Framework/Geometry/src/Crystal/IndexingUtils.cpp

@@ -2909,9 +2909,9 @@ int IndexingUtils::GetModulationVectors(const DblMatrix &UB,
   o_lattice.setUB(UB);
   o_lattice.setModUB(ModUB);
 
-  ModVec1 = o_lattice.getModVec(1);
-  ModVec2 = o_lattice.getModVec(2);
-  ModVec3 = o_lattice.getModVec(3);
+  ModVec1 = o_lattice.getModVec(0);
+  ModVec2 = o_lattice.getModVec(1);
+  ModVec3 = o_lattice.getModVec(2);
 
   int ModDim = 0;
   if (o_lattice.getDh(1) != 0.0 || o_lattice.getDk(1) != 0.0 ||

Framework/Geometry/src/Crystal/UnitCell.cpp

@@ -19,7 +19,7 @@ using Mantid::Kernel::V3D;
  \f$ a = b = c =  1 \mbox{\AA, } \alpha = \beta = \gamma = 90^\circ \f$ */
 UnitCell::UnitCell()
     : da(6), ra(6), errorda(6), G(3, 3), Gstar(3, 3), B(3, 3), ModHKL(3, 3),
-      errorModHKL(3, 3) {
+      errorModHKL(3, 3), MaxOrder(0), CrossTerm(false) {
   da[0] = da[1] = da[2] = 1.;
   da[3] = da[4] = da[5] = deg2rad * 90.0;
   errorda[0] = errorda[1] = errorda[2] = errorda[3] = errorda[4] = errorda[5] =
@@ -32,7 +32,7 @@ UnitCell::UnitCell()
  with \f$\alpha = \beta = \gamma = 90^\circ \f$*/
 UnitCell::UnitCell(double _a, double _b, double _c)
     : da(6), ra(6), errorda(6), G(3, 3), Gstar(3, 3), B(3, 3), ModHKL(3, 3),
-      errorModHKL(3, 3) {
+      errorModHKL(3, 3), MaxOrder(0), CrossTerm(false) {
   da[0] = _a;
   da[1] = _b;
   da[2] = _c;
@@ -50,7 +50,7 @@ UnitCell::UnitCell(double _a, double _b, double _c)
 UnitCell::UnitCell(double _a, double _b, double _c, double _alpha, double _beta,
                    double _gamma, const int angleunit)
     : da(6), ra(6), errorda(6), G(3, 3), Gstar(3, 3), B(3, 3), ModHKL(3, 3),
-      errorModHKL(3, 3) {
+      errorModHKL(3, 3), MaxOrder(0), CrossTerm(false) {
   da[0] = _a;
   da[1] = _b;
   da[2] = _c;
@@ -452,6 +452,25 @@ double UnitCell::getDlErr(int j) const { return errorModHKL[2][j - 1]; }
 
 /** Set lattice parameter
  @param _a :: lattice parameter \f$ a \f$ (in \f$ \mbox{\AA} \f$ )*/
+         void UnitCell::setMaxOrder(int MaxO)
+         {
+             MaxOrder = MaxO;
+         }
+         void UnitCell::setCrossTerm(bool CT)
+         {
+             CrossTerm = CT;
+         }
+         int UnitCell::getMaxOrder()
+         {
+             return MaxOrder;
+         }
+         
+         bool UnitCell::getCrossTerm()
+         {
+             return CrossTerm;
+         }
+
+
 void UnitCell::seta(double _a) {
   da[0] = _a;
   recalculate();