DoFSpace.hh

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#ifndef CASM_DoFSpace
#define CASM_DoFSpace
 
#include "casm/crystallography/DoFDecl.hh"
#include "casm/enumerator/ConfigEnumInput.hh"
 
namespace CASM {
 
struct VectorSpaceSymReport;
 
namespace SymRepTools_v2 {
struct VectorSpaceSymReport;
}
 
//
class DoFSpace {
 public:
  DoFSpace(std::shared_ptr<Structure const> const &_shared_prim,
           DoFKey const &_dof_key,
           std::optional<Eigen::Matrix3l> const
               &_transformation_matrix_to_super = std::nullopt,
           std::optional<std::set<Index>> const &_sites = std::nullopt,
           std::optional<Eigen::MatrixXd> const &_basis = std::nullopt);
 
  std::shared_ptr<Structure const> const &shared_prim() const;
 
  DoFKey const &dof_key() const;
 
  std::optional<Eigen::Matrix3l> const &transformation_matrix_to_super() const;
 
  std::optional<std::set<Index>> const &sites() const;
 
  bool includes_all_sites() const;
 
  Eigen::MatrixXd const &basis() const;
 
  Index dim() const;
 
  Index subspace_dim() const;
 
  std::vector<std::string> const &axis_glossary() const;
 
  std::optional<std::vector<Index>> const &axis_site_index() const;
 
  std::optional<std::vector<Index>> const &axis_dof_component() const;
 
 private:
  std::shared_ptr<Structure const> m_shared_prim;
 
  DoFKey m_dof_key;
 
  std::optional<Eigen::Matrix3l> m_transformation_matrix_to_super;
 
  std::optional<std::set<Index>> m_sites;
 
  Eigen::MatrixXd m_basis;
 
  std::vector<std::string> m_axis_glossary;
 
  std::optional<std::vector<Index>> m_axis_site_index;
 
  std::optional<std::vector<Index>> m_axis_dof_component;
};
 
bool is_valid_dof_space(Configuration const &config, DoFSpace const &dof_space);
 
void throw_if_invalid_dof_space(Configuration const &config,
                                DoFSpace const &dof_space);
 
Eigen::VectorXd get_normal_coordinate(Configuration const &config,
                                      DoFSpace const &dof_space);
 
void set_dof_value(Configuration &config, DoFSpace const &dof_space,
                   Eigen::VectorXd const &normal_coordinate);
 
Index get_dof_space_dimension(
    DoFKey dof_key, xtal::BasicStructure const &prim,
    std::optional<Eigen::Matrix3l> const &transformation_matrix_to_super =
        std::nullopt,
    std::optional<std::set<Index>> const &sites = std::nullopt);
 
std::vector<std::string> make_dof_space_axis_glossary(
    DoFKey dof_key, xtal::BasicStructure const &prim,
    std::optional<Eigen::Matrix3l> const &transformation_matrix_to_super =
        std::nullopt,
    std::optional<std::set<Index>> const &sites = std::nullopt);
 
void make_dof_space_axis_info(
    DoFKey dof_key, xtal::BasicStructure const &prim,
    std::optional<Eigen::Matrix3l> const &transformation_matrix_to_super,
    std::optional<std::set<Index>> const &sites,
    std::vector<std::string> &axis_glossary,
    std::optional<std::vector<Index>> &axis_site_index,
    std::optional<std::vector<Index>> &axis_dof_component);
 
DoFSpace make_dof_space(
    DoFKey dof_key, ConfigEnumInput const &input_state,
    std::optional<Eigen::MatrixXd> const &basis = std::nullopt);
 
SymGroupRep const &make_dof_space_symrep(
    DoFSpace const &dof_space, SupercellSymInfo const &sym_info,
    std::vector<PermuteIterator> const &group,
    MasterSymGroup &symrep_master_group, SymGroupRepID &id);
 
VectorSpaceSymReport vector_space_sym_report(
    DoFSpace const &dof_space, SupercellSymInfo const &sym_info,
    std::vector<PermuteIterator> const &group, bool calc_wedges = false);
 
SymRepTools_v2::VectorSpaceSymReport vector_space_sym_report_v2(
    DoFSpace const &dof_space, SupercellSymInfo const &sym_info,
    std::vector<PermuteIterator> const &group, bool calc_wedges = false);
 
DoFSpace make_symmetry_adapted_dof_space(
    DoFSpace const &dof_space, SupercellSymInfo const &sym_info,
    std::vector<PermuteIterator> const &group, bool calc_wedges,
    std::optional<VectorSpaceSymReport> &symmetry_report);
 
DoFSpace make_symmetry_adapted_dof_space_v2(
    DoFSpace const &dof_space, SupercellSymInfo const &sym_info,
    std::vector<PermuteIterator> const &group, bool calc_wedges,
    std::optional<SymRepTools_v2::VectorSpaceSymReport> &symmetry_report);
 
class make_symmetry_adapted_dof_space_error : public std::runtime_error {
 public:
  make_symmetry_adapted_dof_space_error(std::string _what)
      : std::runtime_error(_what) {}
  virtual ~make_symmetry_adapted_dof_space_error() {}
};
 
DoFSpace exclude_homogeneous_mode_space(DoFSpace const &dof_space);
 
Eigen::MatrixXd make_homogeneous_mode_space(DoFSpace const &dof_space);
 
struct VectorSpaceMixingInfo {
  VectorSpaceMixingInfo(Eigen::MatrixXd const &column_vector_space,
                        Eigen::MatrixXd const &subspace, double tol);
  std::vector<Index> axes_not_in_subspace;
  std::vector<Index> axes_in_subspace;
  std::vector<Index> axes_mixed_with_subspace;
  bool are_axes_mixed_with_subspace = true;
};
 
}  // namespace CASM
 
#endif