Refs #22420 rename variables

Framework/Crystal/src/PredictSatellitePeaks.cpp

@@ -42,14 +42,17 @@ void PredictSatellitePeaks::init() {
                                                      Direction::Output),
       "Workspace of Peaks with peaks with fractional h,k, and/or l values");
   declareProperty(Kernel::make_unique<Kernel::ArrayProperty<double>>(
-                      string("OffsetVector1"), "0.0,0.0,0.0,0"),
-                  "Offsets for h, k, l directions and order");
+                      string("ModVector1"), "0.0,0.0,0.0"),
+                  "Offsets for h, k, l directions ");
   declareProperty(Kernel::make_unique<Kernel::ArrayProperty<double>>(
-                      string("OffsetVector2"), "0.0,0.0,0.0,0"),
-                  "Offsets for h, k, l directions and order");
+                      string("ModVector2"), "0.0,0.0,0.0"),
+                  "Offsets for h, k, l directions ");
   declareProperty(Kernel::make_unique<Kernel::ArrayProperty<double>>(
-                      string("OffsetVector3"), "0.0,0.0,0.0,0"),
-                  "Offsets for h, k, l directions and order");
+                      string("ModVector3"), "0.0,0.0,0.0"),
+                  "Offsets for h, k, l directions ");
+  declareProperty(make_unique<PropertyWithValue<int>>("MaxOrder", 0,
+                                                         Direction::Input),
+                  "Maximum order to apply ModVectors. Default = 0");
 
   declareProperty(
       "IncludeIntegerHKL", true,
@@ -101,26 +104,24 @@ void PredictSatellitePeaks::exec() {
     throw std::invalid_argument(
         "Input workspace is not a PeaksWorkspace. Type=" + Peaks->id());
 
-  vector<double> offsets1 = getProperty("OffsetVector1");
-  vector<double> offsets2 = getProperty("OffsetVector2");
-  vector<double> offsets3 = getProperty("OffsetVector3");
+  vector<double> offsets1 = getProperty("ModVector1");
+  vector<double> offsets2 = getProperty("ModVector2");
+  vector<double> offsets3 = getProperty("ModVector3");
+  int maxOrder = getProperty("MaxOrder");
   if (offsets1.empty()) {
     offsets1.push_back(0.0);
     offsets1.push_back(0.0);
     offsets1.push_back(0.0);
-    offsets1.push_back(0.0);
   }
   if (offsets2.empty()) {
     offsets2.push_back(0.0);
     offsets2.push_back(0.0);
     offsets2.push_back(0.0);
-    offsets2.push_back(0.0);
   }
   if (offsets3.empty()) {
     offsets3.push_back(0.0);
     offsets3.push_back(0.0);
     offsets3.push_back(0.0);
-    offsets3.push_back(0.0);
   }
 
   bool includePeaksInRange = getProperty("IncludeAllPeaksInRange");
@@ -183,7 +184,7 @@ void PredictSatellitePeaks::exec() {
   }
 
   size_t N =
-      NPeaks * (1 + int(offsets1[3] * 2 + offsets2[3] * 2 + offsets3[3] * 2));
+      NPeaks * (1 + 2 * maxOrder);
   if (includePeaksInRange) {
     N = possibleHKLs.size();
     N = max<size_t>(100, N);
@@ -201,8 +202,7 @@ void PredictSatellitePeaks::exec() {
   int seqNum = 0;
   size_t next = 0;
   while (!done) {
-    for (int order = -static_cast<int>(offsets1[3]);
-         order <= static_cast<int>(offsets1[3]); order++) {
+    for (int order = -maxOrder; order <= maxOrder; order++) {
       if (order == 0 && !includeOrderZero)
         continue; // exclude order 0
       try {
@@ -255,8 +255,7 @@ void PredictSatellitePeaks::exec() {
           throw std::invalid_argument("Invalid data at this point");
       }
     }
-    for (int order = -static_cast<int>(offsets2[3]);
-         order <= static_cast<int>(offsets2[3]); order++) {
+    for (int order = -maxOrder; order <= maxOrder; order++) {
       if (order == 0)
         continue; // already added with 1st vector
       try {
@@ -307,8 +306,7 @@ void PredictSatellitePeaks::exec() {
           throw std::invalid_argument("Invalid data at this point");
       }
     }
-    for (int order = -static_cast<int>(offsets3[3]);
-         order <= static_cast<int>(offsets3[3]); order++) {
+    for (int order = -maxOrder; order <= maxOrder; order++) {
       if (order == 0)
         continue; // already added with 1st vector
       try {

Framework/Crystal/src/SaveIsawPeaks.cpp

@@ -119,7 +119,7 @@ void SaveIsawPeaks::exec() {
   }
   if (m_ModStru)
     header =
-        "2   SEQN    H    K    L ORD1 ORD2 ORD3     COL      ROW     CHAN      "
+        "2   SEQN    H    K    L    M    N    P     COL      ROW     CHAN      "
         "  L2   2_THETA        AZ         WL         D      IPK "
         "      INTI    SIGI  RFLG";
 
@@ -277,7 +277,7 @@ void SaveIsawPeaks::exec() {
     offset1 = run.getPropertyValueAsType<std::vector<double>>("Offset1");
     offset2 = run.getPropertyValueAsType<std::vector<double>>("Offset2");
     offset3 = run.getPropertyValueAsType<std::vector<double>>("Offset3");
-    out << "9  OFFSETS ";
+    out << "9  MODVECTOR ";
     out << std::setw(12) << std::fixed << std::setprecision(6)
         << qSign * offset1[0] << " ";
     out << std::setw(12) << std::fixed << std::setprecision(6)

Framework/MDAlgorithms/src/CentroidPeaksMD2.cpp

@@ -115,6 +115,7 @@ void CentroidPeaksMD2::integrate(typename MDEventWorkspace<MDE, nd>::sptr ws) {
           centroid[d] /= static_cast<coord_t>(signal);
 
         V3D vecCentroid(centroid[0], centroid[1], centroid[2]);
+        p.setBinCount(static_cast<double>(signal));
 
         // Save it back in the peak object, in the dimension specified.
         try {