CenteringGroup.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 "MantidGeometry/Crystal/CenteringGroup.h"
#include "MantidGeometry/Crystal/SymmetryOperationFactory.h"
 
namespace Mantid::Geometry {
 
CenteringGroup::CenteringGroup(const std::string &centeringSymbol) : Group(), m_type(), m_symbol() {
  m_type = CenteringGroupCreator::Instance().getCenteringType(centeringSymbol);
  m_symbol = centeringSymbol.substr(0, 1);
 
  setSymmetryOperations(CenteringGroupCreator::Instance().getSymmetryOperations(m_type));
}
 
CenteringGroup::CenteringType CenteringGroup::getType() const { return m_type; }
 
std::string CenteringGroup::getSymbol() const { return m_symbol; }
 
CenteringGroup::CenteringType CenteringGroupCreatorImpl::getCenteringType(const std::string &centeringSymbol) const {
  auto it = m_centeringSymbolMap.find(centeringSymbol);
 
  if (it == m_centeringSymbolMap.end()) {
    throw std::invalid_argument("Centering does not exist: " + centeringSymbol);
  }
 
  return it->second;
}
 
std::vector<SymmetryOperation>
CenteringGroupCreatorImpl::getSymmetryOperations(CenteringGroup::CenteringType centeringType) const {
  switch (centeringType) {
  case CenteringGroup::P:
    return getPrimitive();
  case CenteringGroup::I:
    return getBodyCentered();
  case CenteringGroup::A:
    return getACentered();
  case CenteringGroup::B:
    return getBCentered();
  case CenteringGroup::C:
    return getCCentered();
  case CenteringGroup::F:
    return getFCentered();
  case CenteringGroup::Robv:
    return getRobvCentered();
  case CenteringGroup::Rrev:
    return getRrevCentered();
  default:
    throw std::invalid_argument("Unknown centering type.");
  }
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getPrimitive() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getBodyCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x+1/2,y+1/2,z+1/2");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getACentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x,y+1/2,z+1/2");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getBCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x+1/2,y,z+1/2");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getCCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x+1/2,y+1/2,z");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getFCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x,y+1/2,z+1/2; x+1/2,y,z+1/2; x+1/2,y+1/2,z");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getRobvCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x+1/3,y+2/3,z+2/3; x+2/3,y+1/3,z+1/3");
}
 
std::vector<SymmetryOperation> CenteringGroupCreatorImpl::getRrevCentered() const {
  return SymmetryOperationFactory::Instance().createSymOps("x,y,z; x+1/3,y+2/3,z+1/3; x+2/3,y+1/3,z+2/3");
}
 
CenteringGroupCreatorImpl::CenteringGroupCreatorImpl()
    : m_centeringSymbolMap({{"P", CenteringGroup::P},
                            {"I", CenteringGroup::I},
                            {"A", CenteringGroup::A},
                            {"B", CenteringGroup::B},
                            {"C", CenteringGroup::C},
                            {"F", CenteringGroup::F},
                            {"R", CenteringGroup::Robv},
                            {"Robv", CenteringGroup::Robv},
                            {"Rrev", CenteringGroup::Rrev}}) {}
 
} // namespace Mantid::Geometry