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SaveNISTDAT.cpp
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SaveNISTDAT.cpp
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 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 +
//----------------------------------------------------------------------
// Includes
//----------------------------------------------------------------------
#include "MantidDataHandling/SaveNISTDAT.h"
#include "MantidAPI/Axis.h"
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/HistogramValidator.h"
#include "MantidAPI/WorkspaceUnitValidator.h"
#include "MantidKernel/CompositeValidator.h"
#include <fstream> // used to get ofstream
namespace Mantid::DataHandling {
// Register the algorithm into the AlgorithmFactory
DECLARE_ALGORITHM(SaveNISTDAT)
using namespace Kernel;
using namespace API;
using namespace Geometry;
void SaveNISTDAT::init() {
auto wsValidator = std::make_shared<CompositeValidator>();
wsValidator->add(std::make_shared<WorkspaceUnitValidator>("MomentumTransfer"));
wsValidator->add<HistogramValidator>();
declareProperty(std::make_unique<WorkspaceProperty<>>("InputWorkspace", "", Direction::Input, wsValidator));
declareProperty(std::make_unique<FileProperty>("Filename", "", FileProperty::Save, ".dat"),
"The filename of the output text file");
}
void SaveNISTDAT::exec() {
MatrixWorkspace_const_sptr inputWS = getProperty("InputWorkspace");
const std::string filename = getPropertyValue("Filename");
// prepare to save to file
std::ofstream out_File(filename.c_str());
if (!out_File) {
g_log.error("Failed to open file:" + filename);
throw Exception::FileError("Failed to open file:", filename);
}
out_File << "Data columns Qx - Qy - I(Qx,Qy) - err(I)\r\n";
out_File << "ASCII data\r\n";
// Set up the progress reporting object
Progress progress(this, 0.0, 1.0, 2);
progress.report("Save I(Qx,Qy)");
if (inputWS->axes() > 1 && inputWS->getAxis(1)->isNumeric()) {
const Axis &axis = *inputWS->getAxis(1);
for (size_t i = 0; i < axis.length() - 1; i++) {
const double qy = (axis(i) + axis(i + 1)) / 2.0;
const auto &XIn = inputWS->x(i);
const auto &YIn = inputWS->y(i);
const auto &EIn = inputWS->e(i);
for (size_t j = 0; j < XIn.size() - 1; j++) {
// Don't write out Q bins without data
if (YIn[j] == 0 && EIn[j] == 0)
continue;
// Exclude NaNs
if (YIn[j] == YIn[j]) {
out_File << (XIn[j] + XIn[j + 1]) / 2.0;
out_File << " " << qy;
out_File << " " << YIn[j];
out_File << " " << EIn[j] << "\r\n";
}
}
}
}
out_File.close();
progress.report("Save I(Qx,Qy)");
}
} // namespace Mantid::DataHandling