dof_space_analysis.hh

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#ifndef CASM_enumerator_io_json_dof_space_analysis
#define CASM_enumerator_io_json_dof_space_analysis
 
#include <boost/filesystem/path.hpp>
 
#include "casm/casm_io/json/jsonParser.hh"
#include "casm/crystallography/DoFDecl.hh"
#include "casm/global/definitions.hh"
#include "casm/symmetry/PermuteIterator.hh"
 
namespace CASM {
 
class ConfigEnumInput;
class DirectoryStructure;
class DoFSpace;
class SymGroup;
class make_symmetry_adapted_dof_space_error;
 
namespace SymRepTools_v2 {
struct VectorSpaceSymReport;
}
 
namespace DoFSpaceIO {
 
class OutputImpl {
 public:
  struct Error {
    Error(Index _state_index, std::string _identifier, DoFKey _dof_key,
          std::string _what, jsonParser _data);
    Index state_index;
    std::string identifier;
    DoFKey dof_key;
    std::string what;
    jsonParser data;
  };
 
  void write_symmetry(Index state_index, std::string const &identifier,
                      ConfigEnumInput const &config_enum_input,
                      std::vector<PermuteIterator> const &group);
 
  virtual void write_symmetry(Index state_index, std::string const &identifier,
                              ConfigEnumInput const &config_enum_input,
                              SymGroup const &lattice_point_group,
                              SymGroup const &factor_group,
                              SymGroup const &crystal_point_group) = 0;
 
  // /// Write input state configuration
  // virtual void write_config(
  //   Index state_index,
  //   std::string const &identifier,
  //   ConfigEnumInput const &config_enum_input) = 0;
 
  virtual void write_structure(Index state_index, std::string const &identifier,
                               ConfigEnumInput const &config_enum_input) = 0;
 
  virtual void write_dof_space(
      Index state_index, DoFSpace const &dof_space,
      std::string const &identifier, ConfigEnumInput const &config_enum_input,
      std::optional<SymRepTools_v2::VectorSpaceSymReport> const
          &sym_report) = 0;
 
  void write_dof_space_error(
      make_symmetry_adapted_dof_space_error const &e, Index state_index,
      DoFSpace const &dof_space, std::string const &identifier,
      ConfigEnumInput const &config_enum_input,
      std::optional<SymRepTools_v2::VectorSpaceSymReport> const &sym_report);
 
  std::vector<Error> const &errors() const { return m_errors; }
  std::vector<Error> &errors() { return m_errors; }
 
  void write_errors() const;
 
 private:
  std::vector<Error> m_errors;
};
 
class DirectoryOutput : public OutputImpl {
 public:
  using OutputImpl::write_symmetry;
 
  void write_symmetry(Index state_index, std::string const &identifier,
                      ConfigEnumInput const &config_enum_input,
                      SymGroup const &lattice_point_group,
                      SymGroup const &factor_group,
                      SymGroup const &crystal_point_group) override;
 
  // void write_config(
  //   Index state_index,
  //   std::string const &identifier,
  //   ConfigEnumInput const &config_enum_input) override;
 
  void write_structure(Index state_index, std::string const &identifier,
                       ConfigEnumInput const &config_enum_input) override;
 
  void write_dof_space(Index state_index, DoFSpace const &dof_space,
                       std::string const &identifier,
                       ConfigEnumInput const &config_enum_input,
                       std::optional<SymRepTools_v2::VectorSpaceSymReport> const
                           &sym_report) override;
 
 private:
  virtual void _check_config(Index state_index, std::string const &identifier,
                             ConfigEnumInput const &config_enum_input) = 0;
 
  virtual fs::path _output_dir(Index state_index, std::string const &identifier,
                               ConfigEnumInput const &config_enum_input) = 0;
};
 
class SymmetryDirectoryOutput : public DirectoryOutput {
 public:
  SymmetryDirectoryOutput(DirectoryStructure const &dir);
 
 private:
  void _check_config(Index state_index, std::string const &identifier,
                     ConfigEnumInput const &config_enum_input) override;
 
  fs::path _output_dir(Index state_index, std::string const &identifier,
                       ConfigEnumInput const &config_enum_input) override;
 
  DirectoryStructure const &m_dir;
};
 
class SequentialDirectoryOutput : public DirectoryOutput {
 public:
  SequentialDirectoryOutput(fs::path output_dir);
 
 private:
  void _check_config(Index state_index, std::string const &identifier,
                     ConfigEnumInput const &config_enum_input) override;
 
  fs::path _output_dir(Index state_index, std::string const &identifier,
                       ConfigEnumInput const &config_enum_input) override;
 
  fs::path m_output_dir;
};
 
class CombinedJsonOutput : public OutputImpl {
 public:
  CombinedJsonOutput(fs::path output_dir);
 
  ~CombinedJsonOutput();
 
  using OutputImpl::write_symmetry;
 
  void write_symmetry(Index state_index, std::string const &identifier,
                      ConfigEnumInput const &config_enum_input,
                      SymGroup const &lattice_point_group,
                      SymGroup const &factor_group,
                      SymGroup const &crystal_point_group) override;
 
  // void write_config(
  //   Index state_index,
  //   std::string const &identifier,
  //   ConfigEnumInput const &config_enum_input) override;
 
  void write_structure(Index state_index, std::string const &identifier,
                       ConfigEnumInput const &config_enum_input) override;
 
  void write_dof_space(Index state_index, DoFSpace const &dof_space,
                       std::string const &identifier,
                       ConfigEnumInput const &config_enum_input,
                       std::optional<SymRepTools_v2::VectorSpaceSymReport> const
                           &sym_report) override;
 
 private:
  jsonParser &_output_json(Index state_index);
 
  jsonParser m_combined_json;
 
  fs::path m_output_dir;
};
 
struct DoFSpaceAnalysisOptions {
  std::vector<std::string> dofs;
  bool sym_axes = true;
  bool calc_wedge = false;
  bool write_symmetry = true;
  bool write_structure = true;
};
 
void output_dof_space(Index state_index, std::string const &identifier,
                      ConfigEnumInput const &input_state,
                      DoFSpaceAnalysisOptions const &options,
                      OutputImpl &output);
 
void dof_space_analysis(
    std::vector<std::pair<std::string, ConfigEnumInput>> const &named_inputs,
    DoFSpaceAnalysisOptions const &options, OutputImpl &output);
}  // namespace DoFSpaceIO
 
}  // namespace CASM
 
#endif