refs #10878. Read and write shapes to NeXus format

Code/Mantid/Framework/DataHandling/src/LoadNexusProcessed.cpp

@@ -30,6 +30,9 @@
 #include <Poco/StringTokenizer.h>
 #include "MantidDataObjects/PeaksWorkspace.h"
 #include "MantidKernel/MultiThreaded.h"
+#include "MantidDataObjects/PeakNoShapeFactory.h"
+#include "MantidDataObjects/PeakShapeSphericalFactory.h"
+#include "MantidDataObjects/PeakShape.h"
 
 namespace Mantid {
 namespace DataHandling {
@@ -1114,9 +1117,37 @@ API::Workspace_sptr LoadNexusProcessed::loadPeaksEntry(NXEntry &entry) {
         peakWS->getPeak(r).setGoniometerMatrix(gm);
       }
     }
+
+    if (!str.compare("column_16")) {
+      // Read shape information
+      using namespace Mantid::DataObjects;
+
+      PeakShapeFactory_sptr peakFactory = boost::make_shared<PeakShapeSphericalFactory>();
+      peakFactory->setSuccessor(boost::make_shared<PeakNoShapeFactory>());
+
+      NXInfo info = nx_tw.getDataSetInfo(str.c_str());
+      NXChar data = nx_tw.openNXChar(str.c_str());
+
+      const int maxShapeJSONLength = info.dims[1];
+      data.load();
+      for (int r = 0; r < numberPeaks; r++) {
+
+        // iR = peak row number
+        auto startPoint = data() + (maxShapeJSONLength * r);
+        std::string shapeJSON(startPoint, startPoint + maxShapeJSONLength);
+        boost::trim_right(shapeJSON);
+
+        // Make the shape
+        PeakShape* peakShape = peakFactory->create(shapeJSON);
+
+        // Set the shape
+        peakWS->getPeak(r).setPeakShape(peakShape);
+
+      }
+    }
   }
 
-  return boost::static_pointer_cast<API::Workspace>(peakWS);
+return boost::static_pointer_cast<API::Workspace>(peakWS);
 }
 
 //-------------------------------------------------------------------------------------------------

Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp

@@ -583,8 +583,10 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const {
   std::vector<double> TOF(np);
   std::vector<int> runNumber(np);
   std::vector<double> goniometerMatrix(9 * np);
+  std::vector<std::string> shapes(np);
 
   // Populate column vectors from Peak Workspace
+  size_t maxShapeJSONLength = 0;
   for (size_t i = 0; i < np; i++) {
     Peak p = peaks[i];
     detectorID[i] = p.getDetectorID();
@@ -613,12 +615,18 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const {
       goniometerMatrix[9 * i + 7] = gm[1][2];
       goniometerMatrix[9 * i + 8] = gm[2][2];
     }
-    // etc.
+    const std::string shapeJSON = p.getPeakShape().toJSON();
+    shapes[i] = shapeJSON;
+    if(shapeJSON.size() > maxShapeJSONLength)
+    {
+        maxShapeJSONLength = shapeJSON.size();
+    }
   }
 
   // Start Peaks Workspace in Nexus File
-  std::string specifyInteger = "An integer";
-  std::string specifyDouble = "A double";
+  const std::string specifyInteger = "An integer";
+  const std::string specifyDouble = "A double";
+  const std::string specifyString = "A string";
   file->makeGroup("peaks_workspace", "NXentry",
                   true); // For when peaksWorkspace can be loaded
 
@@ -745,6 +753,32 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const {
   file->putAttr("units", "Not known"); // Units may need changing when known
   file->closeData();
 
+  // Shape
+  std::vector<int64_t> dims;
+  dims.push_back(np);
+  dims.push_back(static_cast<int>(maxShapeJSONLength));
+  const std::string name = "column_16";
+  file->makeData(name, NeXus::CHAR, dims, false);
+  file->openData(name);
+
+  char *toNexus = new char[maxShapeJSONLength * np];
+  for (int ii = 0; ii < np; ii++) {
+    std::string rowStr = shapes[ii];
+    for (size_t ic = 0; ic < rowStr.size(); ic++)
+      toNexus[ii * maxShapeJSONLength + ic] = rowStr[ic];
+    for (size_t ic = rowStr.size(); ic < static_cast<size_t>(maxShapeJSONLength); ic++)
+      toNexus[ii * maxShapeJSONLength + ic] = ' ';
+  }
+
+  file->putData((void *)(toNexus));
+
+  delete[] toNexus;
+  file->putAttr("units", "Not known"); // Units may need changing when known
+  file->putAttr("name", "Shape");
+  file->putAttr("interpret_as", specifyString);
+  file->closeData();
+
+
   // QLab & QSample are calculated and do not need to be saved
 
   file->closeGroup(); // end of peaks workpace