SimpleStrucMapCalculator.hh

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#ifndef CASM_SimpleStrucMapCalculator
#define CASM_SimpleStrucMapCalculator
 
#include "casm/crystallography/Adapter.hh"
#include "casm/crystallography/StrucMapCalculatorInterface.hh"
 
namespace CASM {
namespace xtal {
class SimpleStructure;
struct SymOp;
typedef std::vector<SymOp> SymOpVector;
 
// In this file:
struct MappingNode;
class StrucMapCalculatorInterface;
class SimpleStrucMapCalculator;
 
class SimpleStrucMapCalculator : public StrucMapCalculatorInterface {
 public:
  SimpleStrucMapCalculator(
      SimpleStructure _parent,
      SymOpVector const &_factor_group = {SymOp::identity()},
      SimpleStructure::SpeciesMode species_mode =
          SimpleStructure::SpeciesMode::ATOM,
      StrucMapping::AllowedSpecies allowed_species = {})
      : StrucMapCalculatorInterface(std::move(_parent), _factor_group,
                                    species_mode, std::move(allowed_species)) {}
 
  template <typename ExternSymOpVector>
  SimpleStrucMapCalculator(
      SimpleStructure _parent,
      ExternSymOpVector const &_factor_group = {SymOp::identity()},
      SimpleStructure::SpeciesMode species_mode =
          SimpleStructure::SpeciesMode::ATOM,
      StrucMapping::AllowedSpecies allowed_species = {})
      : SimpleStrucMapCalculator(
            _parent,
            adapter::Adapter<SymOpVector, ExternSymOpVector>()(_factor_group),
            species_mode, allowed_species) {}
 
  virtual ~SimpleStrucMapCalculator() {}
 
  std::vector<Eigen::Vector3d> translations(
      MappingNode const &_node,
      SimpleStructure const &child_struc) const override;
 
  virtual SimpleStructure resolve_setting(
      MappingNode const &_node,
      SimpleStructure const &_child_struc) const override;
 
  void finalize(MappingNode &_node, SimpleStructure const &child_struc,
                bool const &symmetrize_atomic_cost = false) const override;
 
  bool populate_cost_mat(MappingNode &_node,
                         SimpleStructure const &child_struc) const override;
 
  void populate_displacement(MappingNode &_node,
                             SimpleStructure const &child_struc) const;
 
 private:
  virtual StrucMapCalculatorInterface *_clone() const override {
    return new SimpleStrucMapCalculator(*this);
  }
 
  virtual StrucMapCalculatorInterface *_quasi_clone(
      SimpleStructure _parent,
      SymOpVector const &_factor_group = {SymOp::identity()},
      SimpleStructure::SpeciesMode _species_mode =
          SimpleStructure::SpeciesMode::ATOM,
      StrucMapping::AllowedSpecies _allowed_species = {}) const override {
    return new SimpleStrucMapCalculator(std::move(_parent), _factor_group,
                                        _species_mode,
                                        std::move(_allowed_species));
  }
 
  virtual bool _assign_molecules(MappingNode &_node,
                                 SimpleStructure const &child_struc) const;
};
}  // namespace xtal
}  // namespace CASM
#endif