SavePDFGui.cpp

#include "MantidDataHandling/SavePDFGui.h"
#include "MantidAPI/FileProperty.h"
#include <fstream>
#include <iomanip>

namespace Mantid
{
namespace DataHandling
{

  using Mantid::Kernel::Direction;
  using Mantid::API::WorkspaceProperty;

  // Register the algorithm into the AlgorithmFactory
  DECLARE_ALGORITHM(SavePDFGui)



  //----------------------------------------------------------------------------------------------
  /** Constructor
   */
  SavePDFGui::SavePDFGui()
  {
  }

  //----------------------------------------------------------------------------------------------
  /** Destructor
   */
  SavePDFGui::~SavePDFGui()
  {
  }


  //----------------------------------------------------------------------------------------------

  ///Algorithm's name for identification. @see Algorithm::name
  const std::string SavePDFGui::name() const
  {
    return "SavePDFGui";
  }

  /// Algorithm's version for identification. @see Algorithm::version
  int SavePDFGui::version() const
  {
    return 1;
  }

  /// Algorithm's category for identification. @see Algorithm::category
  const std::string SavePDFGui::category() const
  {
    return "DataHandling";
  }

  /// Algorithm's summary for use in the GUI and help. @see Algorithm::summary
  const std::string SavePDFGui::summary() const
  {
    return "Save files readable by PDFGui";
  }

  //----------------------------------------------------------------------------------------------
  /** Initialize the algorithm's properties.
   */
  void SavePDFGui::init()
  {
    declareProperty(new WorkspaceProperty<>("InputWorkspace","",Direction::Input), "An input workspace.");
    declareProperty(new API::FileProperty("Filename", "", API::FileProperty::Save, ".gr"),
                    "The filename to use for the saved data");
  }

  /// @copydoc Algorithm::validateInputs
  std::map<std::string, std::string> SavePDFGui::validateInputs(){
    std::map<std::string, std::string> result;

    API::MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
    const int nHist = static_cast<int> (inputWS->getNumberHistograms());
    if (nHist != 1)
    {
      result["InputWorkspace"] = "Workspace must contain only one spectrum";
    }
    else if (std::string(inputWS->getAxis(0)->unit()->label()) != "Angstrom")
    {
      result["InputWorkspace"] = "Expected x-units of Angstrom";
    }

    return result;
  }

  //----------------------------------------------------------------------------------------------
  /** Execute the algorithm.
   */
  void SavePDFGui::exec()
  {
    API::MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
    const std::string filename = getProperty("Filename");

    // --------- open the file
    std::ofstream out;
    out.open(filename.c_str(), std::ios_base::out);

    // --------- write the header

    // --------- write the label for the data
    out << "##### start data\n";
    //out << "#O0 rg_int sig_rg_int low_int sig_low_int rmax rhofit\n"; // TODO
    out << "#S 1 - PDF from Mantid\n"; // TODO should add version
    //out << "#P0  -22.03808    1.10131 2556.26392    0.03422    1.50  0.5985\n"; // TODO
    out << "#L r G(r) dr dG(r)\n";

    // --------- write the data
    auto x = inputWS->readX(0);
    auto dx = inputWS->readDx(0);
    auto y = inputWS->readY(0);
    auto dy = inputWS->readE(0);
    size_t length = x.size();
    for (size_t i = 0; i < length; ++i)
    {
      out << "  " << x[i] << "  " << y[i] << "  " << dx[i] << "  " << dy[i] << "\n";
    }

    // --------- close the file
    out.close();
  }



} // namespace DataHandling
} // namespace Mantid