SaveRMCProfile.cpp

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2020 ISIS Rutherford Appleton Laboratory UKRI,
//   NScD Oak Ridge National Laboratory, European Spallation Source,
//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#include "MantidDataHandling/SaveRMCProfile.h"
 
#include "MantidAPI/Axis.h"
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/MatrixWorkspace.h"
#include "MantidAPI/Run.h"
#include "MantidKernel/ListValidator.h"
#include "MantidKernel/MantidVersion.h"
#include "MantidKernel/Unit.h"
 
#include <fstream>
 
namespace Mantid::DataHandling {
 
using Mantid::API::WorkspaceProperty;
using Mantid::Kernel::Direction;
 
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SaveRMCProfile)
 
 
const std::string SaveRMCProfile::name() const { return "SaveRMCProfile"; }
 
int SaveRMCProfile::version() const { return 1; }
 
const std::string SaveRMCProfile::category() const { return "DataHandling\\Text"; }
 
const std::string SaveRMCProfile::summary() const { return "Save files readable by RMCProfile"; }
 
void SaveRMCProfile::init() {
  declareProperty(std::make_unique<WorkspaceProperty<>>("InputWorkspace", "", Direction::Input),
                  "An input workspace to be saved.");
 
  declareProperty("InputType", "", "To identify what input function is being used.");
 
  declareProperty("Title", "", "The title line for the output file.");
 
  declareProperty(std::make_unique<API::FileProperty>("Filename", "", API::FileProperty::Save, ".fq"),
                  "The filename to use for the saved data");
}
 
std::map<std::string, std::string> SaveRMCProfile::validateInputs() {
  std::map<std::string, std::string> result;
 
  // check for null pointers - this is to protect against workspace groups
  API::MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
  if (!inputWS) {
    result["InputWorkspace"] = "Workspace not found";
    return result;
  }
 
  const auto nHist = static_cast<int>(inputWS->getNumberHistograms());
  if (nHist != 1) {
    result["InputWorkspace"] = "Workspace must contain only one spectrum";
  }
 
  return result;
}
 
void SaveRMCProfile::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 in the style of required metadata
  writeMetaData(out, inputWS);
 
  // --------- write the data
  writeWSData(out, inputWS);
 
  // --------- close the file
  out.close();
}
 
void SaveRMCProfile::writeMetaData(std::ofstream &out, const API::MatrixWorkspace_const_sptr &inputWS) {
  const auto &y = inputWS->y(0);
  const std::string title = getProperty("Title");
  const std::string inputType = getProperty("InputType");
  out << y.size() << std::endl;
  out << "rmc " << inputType << " #  " << title << std::endl;
  std::cout << y.size() << std::endl;
  std::cout << "rmc " << inputType << " #  " << title << std::endl;
}
 
void SaveRMCProfile::writeWSData(std::ofstream &out, const API::MatrixWorkspace_const_sptr &inputWS) {
  const auto &x = inputWS->points(0);
  const auto &y = inputWS->y(0);
  for (size_t i = 0; i < x.size(); ++i) {
    out << "  " << x[i] << "  " << y[i] << "\n";
  }
}
 
} // namespace Mantid::DataHandling