SaveBankScatteringAngles.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 +
#include "MantidDataHandling/SaveBankScatteringAngles.h"
 
#include "MantidAPI/FileProperty.h"
#include "MantidAPI/MatrixWorkspace.h"
#include "MantidAPI/SpectrumInfo.h"
#include "MantidAPI/WorkspaceGroup.h"
#include "MantidAPI/WorkspaceProperty.h"
#include "MantidGeometry/Instrument.h"
 
#include <cmath>
#include <fstream>
 
namespace {
 
double radToDeg(const double rad) {
  const double radToDegFactor = 180 / M_PI;
  return rad * radToDegFactor;
}
} // anonymous namespace
 
namespace Mantid::DataHandling {
 
using namespace API;
 
DECLARE_ALGORITHM(SaveBankScatteringAngles)
 
const std::string SaveBankScatteringAngles::name() const { return "SaveBankScatteringAngles"; }
 
const std::string SaveBankScatteringAngles::summary() const {
  return "Save scattering angles two-theta and phi for each workspace in a "
         "GroupWorkspace of focused banks";
}
 
int SaveBankScatteringAngles::version() const { return 1; }
 
const std::vector<std::string> SaveBankScatteringAngles::seeAlso() const { return {"SaveFocusedXYE"}; }
 
const std::string SaveBankScatteringAngles::category() const { return "DataHandling\\Text;Diffraction\\DataHandling"; }
 
const std::string SaveBankScatteringAngles::PROP_FILENAME = "Filename";
 
const std::string SaveBankScatteringAngles::PROP_INPUT_WS = "InputWorkspace";
 
void SaveBankScatteringAngles::init() {
  declareProperty(std::make_unique<WorkspaceProperty<WorkspaceGroup>>(PROP_INPUT_WS, "", Kernel::Direction::Input),
                  "A GroupWorkspace where every sub-workspace is a "
                  "single-spectra focused run corresponding to a particular "
                  "bank");
 
  const static std::vector<std::string> exts{".txt", ".new"};
  declareProperty(std::make_unique<FileProperty>(PROP_FILENAME, "", FileProperty::Save, exts),
                  "The name of the file to save to");
}
 
void SaveBankScatteringAngles::exec() {
  const std::string filename = getProperty(PROP_FILENAME);
  std::ofstream outFile(filename.c_str());
 
  if (!outFile) {
    g_log.error(strerror(errno));
    throw Kernel::Exception::FileError("Unable to create file: ", filename);
  }
 
  outFile << std::fixed << std::setprecision(10);
 
  const API::WorkspaceGroup_sptr inputWS = getProperty(PROP_INPUT_WS);
  for (int i = 0; i < inputWS->getNumberOfEntries(); ++i) {
    const auto ws = inputWS->getItem(i);
    const auto matrixWS = std::dynamic_pointer_cast<MatrixWorkspace>(ws);
    const auto &instrument = matrixWS->getInstrument();
    const auto &samplePosition = instrument->getSample()->getPos();
    const auto &sourcePosition = instrument->getSource()->getPos();
    const auto &detector = matrixWS->getDetector(0);
    const auto &detectorPosition = detector->getPos();
 
    const auto beamVector = samplePosition - sourcePosition;
    const auto detectorVector = detectorPosition - samplePosition;
 
    const auto twoTheta = radToDeg(beamVector.angle(detectorVector));
    const auto phi = radToDeg(matrixWS->spectrumInfo().phi(0));
    const auto group = matrixWS->getSpectrum(0).getSpectrumNo();
 
    outFile << "bank :    " << i << "  "
            << "group:     " << group << "    " << twoTheta << "    " << phi << '\n';
  }
 
  outFile.close();
 
  if (outFile.fail()) {
    g_log.error(strerror(errno));
    throw Kernel::Exception::FileError("Failed to save file", filename);
  }
}
 
std::map<std::string, std::string> SaveBankScatteringAngles::validateInputs() {
  std::map<std::string, std::string> issues;
 
  const API::WorkspaceGroup_sptr inputWS = getProperty(PROP_INPUT_WS);
  for (const auto &ws : *inputWS) {
    const auto matrixWS = std::dynamic_pointer_cast<MatrixWorkspace>(ws);
    if (matrixWS) {
      if (matrixWS->getNumberHistograms() != 1) {
        issues[PROP_INPUT_WS] = "The workspace " + matrixWS->getName() +
                                " has the wrong number of histograms. It "
                                "should contain data for a single focused "
                                "spectra";
        return issues;
      }
    } else {
      issues[PROP_INPUT_WS] =
          "The workspace " + ws->getName() + " is of the wrong type. It should be a MatrixWorkspace";
      return issues;
    }
  }
  return issues;
}
 
} // namespace Mantid::DataHandling