Now it saves nine columns into Nexus re #4137

Signed-off-by: Karl Palmen <karl.palmen@stfc.ac.uk>
mantidproject · Nov 29, 2011 · fe5eb77 · fe5eb77
1 parent 7b9b114
commit fe5eb77
Showing 1 changed file with 98 additions and 5 deletions.
diff --git a/Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp b/Code/Mantid/Framework/DataObjects/src/PeaksWorkspace.cpp
@@ -253,16 +253,109 @@ namespace DataObjects
 
     std::vector<int> detectorID;
     std::vector<double> H;
-	  for (size_t i=0; i < peaks.size(); i++)
+	std::vector<double> K;
+	std::vector<double> L;
+	std::vector<double> intensity;
+	std::vector<double> sigmaIntensity;
+	std::vector<double> binCount;
+	std::vector<double> initialEnergy;
+	std::vector<double> finalEnergy;
+	// etc.
+
+	for (size_t i=0; i < peaks.size(); i++)
 	  {
 	    Peak p = peaks[i];
-      detectorID.push_back( p.getDetectorID() );  
-      H.push_back( p.getH() );                    
+        detectorID.push_back( p.getDetectorID() );  
+        H.push_back( p.getH() );
+		K.push_back( p.getK() );
+		L.push_back( p.getL() );
+		intensity.push_back( p.getIntensity() );
+		sigmaIntensity.push_back( p.getSigmaIntensity() );
+		binCount.push_back( p.getBinCount() );
+		initialEnergy.push_back( p.getInitialEnergy() );
+		finalEnergy.push_back( p.getFinalEnergy() );
       // etc.
 	  }
-    file->writeData("detector_id", detectorID); 
-    file->writeData("H", H);
+
+	// Start Peaks Workspace
+    file->makeGroup("peaks workspace", "NXentry", true);  
+
+    // Detectors column
+	file->writeData("column_1", detectorID);
+	file->openData("column_1");
+	file->putAttr("name", "Dectector ID");
+	file->putAttr("interpret_as","An integer");
+	file->putAttr("units","Not known");
+	file->closeData();
+
+	// H column
+    file->writeData("column_2", H);
+	file->openData("column_2");
+	file->putAttr("name", "H");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+	// K column
+    file->writeData("column_3", K);
+	file->openData("column_3");
+	file->putAttr("name", "K");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+	// L column
+    file->writeData("column_4", L);
+	file->openData("column_4");
+	file->putAttr("name", "L");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+	// Intensity column
+	file->writeData("column_5", intensity);
+	file->openData("column_5");
+	file->putAttr("name", "Intensity");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+	// Sigma Intensity column
+	file->writeData("column_6", sigmaIntensity);
+	file->openData("column_6");
+	file->putAttr("name", "Sigma Intensity");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+	// Bin Count column
+	file->writeData("column_7", binCount);
+	file->openData("column_7");
+	file->putAttr("name", "Bin Count");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+    // Initial Energy column
+	file->writeData("column_8", initialEnergy );
+	file->openData("column_8");
+	file->putAttr("name", "Initial Energy");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
+    // Final Energy column
+	file->writeData("column_9", finalEnergy );
+	file->openData("column_9");
+	file->putAttr("name", "Final Energy");
+	file->putAttr("interpret_as","A double");
+	file->putAttr("units","Not known");  // Units may need changing when known
+	file->closeData();
+
     // etc.
+
+	file->closeGroup(); // end of peaks workpace
+
   }
 }
 }