IPeaksWorkspace.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 "MantidAPI/IPeaksWorkspace.h"
#include "MantidAPI/Run.h"
#include "MantidGeometry/Crystal/IPeak.h"
#include "MantidKernel/WarningSuppressions.h"
#include "MantidPythonInterface/api/RegisterWorkspacePtrToPython.h"
#include "MantidPythonInterface/core/Converters/PyObjectToV3D.h"
#include "MantidPythonInterface/core/Converters/PySequenceToVector.h"
#include "MantidPythonInterface/core/GetPointer.h"
#include <boost/none.hpp>
#include <boost/python/class.hpp>
#include <boost/python/iterator.hpp>
#include <boost/python/manage_new_object.hpp>
#include <boost/python/return_internal_reference.hpp>
#include <optional>
#include <utility>
 
using namespace boost::python;
using namespace Mantid::Geometry;
using namespace Mantid::API;
using Mantid::API::Column_sptr;
using Mantid::Kernel::SpecialCoordinateSystem;
using Mantid::Kernel::V3D;
using Mantid::PythonInterface::Converters::PyObjectToV3D;
using Mantid::PythonInterface::Converters::PySequenceToVector;
using Mantid::PythonInterface::Registry::RegisterWorkspacePtrToPython;
 
GET_POINTER_SPECIALIZATION(IPeaksWorkspace)
 
namespace {
 
IPeak *createPeakHKL(const IPeaksWorkspace &self, const object &data) {
  auto peak = self.createPeakHKL(Mantid::PythonInterface::Converters::PyObjectToV3D(data)());
  // Python will manage it
  return peak.release();
}
 
IPeak *createPeakQLab(const IPeaksWorkspace &self, const object &data) {
  auto peak = self.createPeak(Mantid::PythonInterface::Converters::PyObjectToV3D(data)(), std::nullopt);
  // Python will manage it
  return peak.release();
}
 
IPeak *createPeakQLabWithDistance(const IPeaksWorkspace &self, const object &data, double detectorDistance) {
  auto peak = self.createPeak(Mantid::PythonInterface::Converters::PyObjectToV3D(data)(), detectorDistance);
  // Python will manage the object
  return peak.release();
}
 
IPeak *createPeakQSample(const IPeaksWorkspace &self, const object &data) {
  auto peak = self.createPeakQSample(Mantid::PythonInterface::Converters::PyObjectToV3D(data)());
  // Python will manage it
  return peak.release();
}
 
void addPeak(IPeaksWorkspace &self, const IPeak &peak) {
  self.addPeak(peak);
  self.modified();
}
 
void addPeak2(IPeaksWorkspace &self, const object &data, const SpecialCoordinateSystem &frame) {
  self.addPeak(PyObjectToV3D(data)(), frame);
  self.modified();
}
 
void removePeak(IPeaksWorkspace &self, int peak_num) {
  self.removePeak(peak_num);
  self.modified();
}
 
void removePeaks(IPeaksWorkspace &self, const boost::python::object &peak_nums) {
  self.removePeaks(PySequenceToVector<int32_t>(peak_nums)());
  self.modified();
}
 
class PeakWorkspaceTableAdaptor {
public:
  explicit PeakWorkspaceTableAdaptor(IPeaksWorkspace &peaksWorkspace) : m_peaksWorkspace(peaksWorkspace) {
    // Create a map of string -> setter functions
    // Each function will extract the given value from the passed python type.
    m_setterMap = {{"RunNumber", setterFunction(&IPeak::setRunNumber)},
                   {"h", setterFunction(&IPeak::setH)},
                   {"k", setterFunction(&IPeak::setK)},
                   {"l", setterFunction(&IPeak::setL)},
                   {"Wavelength", setterFunction(&IPeak::setWavelength)},
                   {"Intens", setterFunction(&IPeak::setIntensity)},
                   {"SigInt", setterFunction(&IPeak::setSigmaIntensity)},
                   {"BinCount", setterFunction(&IPeak::setBinCount)},
                   {"PeakNumber", setterFunction(&IPeak::setPeakNumber)},
                   {"QLab", setterFunction(&IPeak::setQLabFrame)},
                   {"QSample", setterFunction(&IPeak::setQSampleFrame)}};
  }
 
  void setProperty(const std::string &columnName, const int rowIndex, object value) {
    auto &peak = m_peaksWorkspace.getPeak(rowIndex);
    if (m_setterMap.find(columnName) == m_setterMap.end()) {
      throw std::runtime_error(columnName + " is a read only column of a peaks workspace");
    }
    m_setterMap[columnName](peak, std::move(value));
  }
 
private:
  // type alias for the member function to wrap
  template <typename T> using MemberFunc = void (IPeak::*)(T value);
  // special type alias for V3D functions that take an addtional parameter
  using MemberFuncV3D = void (IPeak::*)(const V3D &value, std::optional<double>);
  // type alias for the setter function
  using SetterType = std::function<void(IPeak &peak, const object)>;
 
  template <typename T> SetterType setterFunction(const MemberFunc<T> func) {
    return [func](IPeak &peak, const object &value) {
      extract<T> extractor{value};
      if (!extractor.check()) {
        throw std::runtime_error("Cannot set value. Value was not of the expected type!");
      }
      (peak.*func)(extractor());
    };
  }
 
  SetterType setterFunction(const MemberFuncV3D func) {
    return [func](IPeak &peak, const object &value) {
      extract<const V3D &> extractor{value};
      if (!extractor.check()) {
        throw std::runtime_error("Cannot set value. Value was not of the expected type!");
      }
      (peak.*func)(extractor(), std::nullopt);
    };
  }
 
  // The PeaksWorkspace we need to map value to.
  IPeaksWorkspace &m_peaksWorkspace;
  // Map of string value to setter functions.
  std::unordered_map<std::string, SetterType> m_setterMap;
};
 
GNU_DIAG_OFF("maybe-uninitialized")
 
 
std::pair<int, std::string> getRowAndColumnName(const IPeaksWorkspace &self, const object &col_or_row,
                                                const int row_or_col) {
  extract<std::string> columnNameExtractor{col_or_row};
  std::string columnName;
  int rowIndex;
 
  if (columnNameExtractor.check()) {
    columnName = columnNameExtractor();
    rowIndex = row_or_col;
  } else {
    rowIndex = extract<int>(col_or_row)();
    const auto colIndex = row_or_col;
    const auto columnNames = self.getColumnNames();
    columnName = columnNames.at(colIndex);
  }
 
  return std::make_pair(rowIndex, columnName);
}
 
GNU_DIAG_ON("maybe-uninitialized")
 
 
void setCell(IPeaksWorkspace &self, const object &col_or_row, const int row_or_col, const object &value) {
  std::string columnName;
  int rowIndex;
  std::tie(rowIndex, columnName) = getRowAndColumnName(self, col_or_row, row_or_col);
 
  PeakWorkspaceTableAdaptor tableMap{self};
  tableMap.setProperty(columnName, rowIndex, value);
}
 
struct IPeaksWorkspaceIterator {
  explicit IPeaksWorkspaceIterator(IPeaksWorkspace *const workspace)
      : m_workspace{workspace}, m_numPeaks{workspace->getNumberPeaks()}, m_rowIndex{-1} {
    assert(workspace);
  }
  IPeak *next() {
    ++m_rowIndex;
    if (m_rowIndex >= m_numPeaks) {
      objects::stop_iteration_error();
    }
    return m_workspace->getPeakPtr(m_rowIndex);
  }
 
private:
  IPeaksWorkspace *const m_workspace;
  const int m_numPeaks;
  int m_rowIndex;
};
 
// Create an iterator from the given workspace
IPeaksWorkspaceIterator makePyIterator(IPeaksWorkspace &self) { return IPeaksWorkspaceIterator(&self); }
 
} // namespace
 
void export_IPeaksWorkspaceIterator() {
  class_<IPeaksWorkspaceIterator>("IPeaksWorkspaceIterator", no_init)
      .def("__next__", &IPeaksWorkspaceIterator::next, return_value_policy<reference_existing_object>())
      .def("__iter__", objects::identity_function());
}
 
void export_IPeaksWorkspace() {
  // IPeaksWorkspace class
  class_<IPeaksWorkspace, bases<ITableWorkspace, ExperimentInfo>, boost::noncopyable>("IPeaksWorkspace", no_init)
      .def("getNumberPeaks", &IPeaksWorkspace::getNumberPeaks, arg("self"),
           "Returns the number of peaks within the workspace")
      .def("addPeak", addPeak, (arg("self"), arg("peak")), "Add a peak to the workspace")
      .def("addPeak", addPeak2, (arg("self"), arg("data"), arg("coord_system")), "Add a peak to the workspace")
      .def("removePeak", removePeak, (arg("self"), arg("peak_num")), "Remove a peak from the workspace")
      .def("removePeaks", removePeaks, (arg("self"), arg("peak_num")), "Remove specified peaks from the workspace")
      .def("getPeak", &IPeaksWorkspace::getPeakPtr, (arg("self"), arg("peak_num")), return_internal_reference<>(),
           "Returns a peak at the given index")
      .def("createPeak", createPeakQLab, (arg("self"), arg("data")), return_value_policy<manage_new_object>(),
           "Create a Peak and return it from its coordinates in the QLab frame")
      .def("createPeak", createPeakQLabWithDistance, (arg("self"), arg("data"), arg("detector_distance")),
           return_value_policy<manage_new_object>(),
           "Create a Peak and return it from its coordinates in the QLab "
           "frame, detector-sample distance explicitly provided")
      .def("createPeakQSample", createPeakQSample, (arg("self"), arg("data")), return_value_policy<manage_new_object>(),
           "Create a Peak and return it from its coordinates in the QSample "
           "frame")
      .def("createPeakHKL", createPeakHKL, (arg("self"), arg("data")), return_value_policy<manage_new_object>(),
           "Create a Peak and return it from its coordinates in the HKL frame")
      .def("hasIntegratedPeaks", &IPeaksWorkspace::hasIntegratedPeaks, arg("self"),
           "Determine if the peaks have been integrated")
      .def("getRun", &IPeaksWorkspace::mutableRun, arg("self"), return_internal_reference<>(),
           "Return the Run object for this workspace")
      .def("peakInfoNumber", &IPeaksWorkspace::peakInfoNumber, (arg("self"), arg("qlab_frame"), arg("lab_coordinate")),
           "Peak info number at Q vector for this workspace")
      .def("setCell", &setCell, (arg("self"), arg("row_or_column"), arg("column_or_row"), arg("value")),
           "Sets the value of a given cell. If the row_or_column argument is a "
           "number then it is interpreted as a row otherwise it "
           "is interpreted as a column name.")
      .def("__iter__", makePyIterator);
  //-------------------------------------------------------------------------------------------------
 
  RegisterWorkspacePtrToPython<IPeaksWorkspace>();
}