BasicHKLFilters.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 <utility>
 
#include "MantidGeometry/Crystal/BasicHKLFilters.h"
 
namespace Mantid::Geometry {
 
HKLFilterDRange::HKLFilterDRange(const UnitCell &cell, double dMin) : m_cell(cell), m_dmin(dMin) {
  m_dmax = std::max(m_cell.a(), std::max(m_cell.b(), m_cell.c()));
 
  checkProperDRangeValues();
}
 
HKLFilterDRange::HKLFilterDRange(const UnitCell &cell, double dMin, double dMax)
    : m_cell(cell), m_dmin(dMin), m_dmax(dMax) {
  checkProperDRangeValues();
}
 
std::string HKLFilterDRange::getDescription() const noexcept {
  std::ostringstream strm;
  strm << "(" << m_dmin << " <= d <= " << m_dmax << ")";
 
  return strm.str();
}
 
bool HKLFilterDRange::isAllowed(const Kernel::V3D &hkl) const noexcept {
  double d = m_cell.d(hkl);
 
  return d >= m_dmin && d <= m_dmax;
}
 
void HKLFilterDRange::checkProperDRangeValues() {
  if (m_dmin <= 0.0) {
    throw std::range_error("dMin cannot be <= 0.");
  }
 
  if (m_dmax <= 0.0) {
    throw std::range_error("dMax cannot be <= 0.");
  }
 
  if (m_dmax < m_dmin) {
    throw std::range_error("dMax cannot be smaller than dMin.");
  }
}
 
HKLFilterSpaceGroup::HKLFilterSpaceGroup(SpaceGroup_const_sptr spaceGroup) : m_spaceGroup(std::move(spaceGroup)) {
  if (!m_spaceGroup) {
    throw std::runtime_error("Cannot construct HKLFilterSpaceGroup from null space group.");
  }
}
 
std::string HKLFilterSpaceGroup::getDescription() const noexcept {
  return "(Space group: " + m_spaceGroup->hmSymbol() + ")";
}
 
bool HKLFilterSpaceGroup::isAllowed(const Kernel::V3D &hkl) const noexcept {
  return m_spaceGroup->isAllowedReflection(hkl);
}
 
HKLFilterStructureFactor::HKLFilterStructureFactor(StructureFactorCalculator_sptr calculator, double fSquaredMin)
    : m_calculator(std::move(calculator)), m_fSquaredMin(fSquaredMin) {
  if (!m_calculator) {
    throw std::runtime_error("Cannot construct HKLFilterStructureFactor from null calculator.");
  }
}
 
std::string HKLFilterStructureFactor::getDescription() const noexcept {
  std::ostringstream strm;
  strm << "(F^2 > " << m_fSquaredMin << ")";
 
  return strm.str();
}
 
bool HKLFilterStructureFactor::isAllowed(const Kernel::V3D &hkl) const noexcept {
  return m_calculator->getFSquared(hkl) > m_fSquaredMin;
}
 
HKLFilterCentering::HKLFilterCentering(ReflectionCondition_sptr centering) : m_centering(std::move(centering)) {
  if (!m_centering) {
    throw std::runtime_error("Cannot construct HKLFilterCentering from null centering.");
  }
}
 
std::string HKLFilterCentering::getDescription() const noexcept {
  return "(Centering: " + m_centering->getSymbol() + ")";
}
 
bool HKLFilterCentering::isAllowed(const Kernel::V3D &hkl) const noexcept {
  return m_centering->isAllowed(static_cast<int>(hkl.X()), static_cast<int>(hkl.Y()), static_cast<int>(hkl.Z()));
}
 
} // namespace Mantid::Geometry