diff --git a/Framework/DataObjects/src/PeaksWorkspace.cpp b/Framework/DataObjects/src/PeaksWorkspace.cpp index d099005ff536eb907d65915ddb44f86e6dcc8020..21cccf1b0d54232b9e30ac8133d7faef40ce8288 100644 --- a/Framework/DataObjects/src/PeaksWorkspace.cpp +++ b/Framework/DataObjects/src/PeaksWorkspace.cpp @@ -838,73 +838,81 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const { file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); - // Bin Count column - file->writeData("column_7", binCount); + // Intensity over Sigma column + file->writeData("column_7", intensityOverSigma); file->openData("column_7"); + file->putAttr("name", "Sigma Intensity"); + file->putAttr("interpret_as", specifyDouble); + file->putAttr("units", "Not known"); // Units may need changing when known + file->closeData(); + + // Bin Count column + file->writeData("column_8", binCount); + file->openData("column_8"); file->putAttr("name", "Bin Count"); file->putAttr("interpret_as", specifyDouble); 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->writeData("column_9", initialEnergy); + file->openData("column_9"); file->putAttr("name", "Initial Energy"); file->putAttr("interpret_as", specifyDouble); 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->writeData("column_10", finalEnergy); + file->openData("column_10"); file->putAttr("name", "Final Energy"); file->putAttr("interpret_as", specifyDouble); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // Wave Length Column - file->writeData("column_10", waveLength); - file->openData("column_10"); + file->writeData("column_11", waveLength); + file->openData("column_11"); file->putAttr("name", "Wave Length"); file->putAttr("interpret_as", specifyDouble); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // Scattering Column - file->writeData("column_11", scattering); - file->openData("column_11"); + file->writeData("column_12", scattering); + file->openData("column_12"); file->putAttr("name", "Scattering"); file->putAttr("interpret_as", specifyDouble); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // D Spacing Column - file->writeData("column_12", dSpacing); - file->openData("column_12"); + file->writeData("column_13", dSpacing); + file->openData("column_13"); file->putAttr("name", "D Spacing"); file->putAttr("interpret_as", specifyDouble); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // TOF Column - file->writeData("column_13", TOF); - file->openData("column_13"); + file->writeData("column_14", TOF); + file->openData("column_14"); file->putAttr("name", "TOF"); file->putAttr("interpret_as", specifyDouble); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // Run Number column - file->writeData("column_14", runNumber); - file->openData("column_14"); + file->writeData("column_15", runNumber); + file->openData("column_15"); file->putAttr("name", "Run Number"); file->putAttr("interpret_as", specifyInteger); file->putAttr("units", "Not known"); // Units may need changing when known file->closeData(); // Peak Number column - file->writeData("column_17", peakNumber); - file->openData("column_17"); + file->writeData("column_18", peakNumber); + file->openData("column_18"); file->putAttr("name", "Peak Number"); file->putAttr("interpret_as", specifyInteger); file->putAttr("units", "Not known"); // Units may need changing when known @@ -914,8 +922,8 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const { std::vector<int> array_dims; array_dims.push_back(static_cast<int>(peaks.size())); array_dims.push_back(9); - file->writeData("column_15", goniometerMatrix, array_dims); - file->openData("column_15"); + file->writeData("column_16", goniometerMatrix, array_dims); + file->openData("column_16"); file->putAttr("name", "Goniometer Matrix"); file->putAttr("interpret_as", "A matrix of 3x3 doubles"); file->putAttr("units", "Not known"); // Units may need changing when known @@ -925,7 +933,7 @@ void PeaksWorkspace::saveNexus(::NeXus::File *file) const { std::vector<int64_t> dims; dims.push_back(np); dims.push_back(static_cast<int>(maxShapeJSONLength)); - const std::string name = "column_16"; + const std::string name = "column_17"; file->makeData(name, NeXus::CHAR, dims, false); file->openData(name);