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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
// 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/MantidVersion.h"
#include "MantidKernel/Unit.h"
#include <fstream>
namespace Mantid {
namespace DataHandling {
using Mantid::API::WorkspaceProperty;
using Mantid::Kernel::Direction;
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SaveRMCProfile)
/// Algorithm's name for identification. @see Algorithm::name
const std::string SaveRMCProfile::name() const { return "SaveRMCProfile"; }
/// Algorithm's version for identification. @see Algorithm::version
int SaveRMCProfile::version() const { return 1; }
/// Algorithm's category for identification. @see Algorithm::category
const std::string SaveRMCProfile::category() const { return "DataHandling\\Text"; }
/// Algorithm's summary for use in the GUI and help. @see Algorithm::summary
const std::string SaveRMCProfile::summary() const {
return "Save files readable by RMCProfile";
}
/** Initialize the algorithm's properties.
*/
void SaveRMCProfile::init() {
declareProperty(std::make_unique<WorkspaceProperty<>>("InputWorkspace", "",
Direction::Input),
"An input workspace with units of Q.");
declareProperty(std::make_unique<API::FileProperty>(
"Filename", "", API::FileProperty::Save, ".gr"),
"The filename to use for the saved data");
}
/// @copydoc Algorithm::validateInputs
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) {
return result;
}
const auto 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^-1") {
result["InputWorkspace"] = "Expected x-units of Angstrom^-1";
}
return result;
}
/** Execute the algorithm.
*/
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,
API::MatrixWorkspace_const_sptr inputWS) {
out << "#example comment";
}
void SaveRMCProfile::writeWSData(std::ofstream& out,
API::MatrixWorkspace_const_sptr inputWS) {
const auto &x = inputWS->x(0);
const auto &y = inputWS->y(0);
const auto &dy = inputWS->e(0);
HistogramData::HistogramDx dx(y.size(), 0.0);
if (inputWS->sharedDx(0))
dx = inputWS->dx(0);
const size_t length = x.size();
if (x.size() == y.size()) {
for (size_t i = 0; i < length; ++i) {
out << " " << x[i] << " " << y[i] << " " << dx[i] << " " << dy[i]
<< "\n";
}
} else {
for (size_t i = 0; i < length - 1; ++i) {
out << " " << (x[i] + x[i + 1]) / 2.0 << " " << y[i] << " " << dx[i]
<< " " << dy[i] << "\n";
}
}
}
} // namespace DataHandling
} // namespace Mantid