DoFSpace.cc File Reference

#include "casm/enumerator/DoFSpace.hh"
#include "casm/clex/Configuration.hh"
#include "casm/clex/Supercell.hh"
#include "casm/crystallography/Structure.hh"
#include "casm/enumerator/ConfigEnumInput_impl.hh"
#include "casm/symmetry/SupercellSymInfo.hh"
#include "casm/symmetry/SymRepTools.hh"
#include "casm/symmetry/VectorSpaceSymReport.hh"
#include "casm/casm_io/Log.hh"
#include "casm/crystallography/io/BasicStructureIO.hh"
#include "casm/enumerator/io/json/DoFSpace.hh"
#include "casm/symmetry/io/stream/SymInfo_stream_io.hh"

Go to the source code of this file.

Namespaces
	CASM
	Main CASM namespace.
	CASM::DoFSpace_impl

Functions
void	CASM::DoFSpace_impl::throw_if_missing_local_dof_requirements (DoFKey const &dof_key, std::optional< Eigen::Matrix3l > const &transformation_matrix_to_super, std::optional< std::set< Index >> const &sites)
void	CASM::DoFSpace_impl::error_report (DoFSpace const &dof_space, SupercellSymInfo const &sym_info, std::vector< PermuteIterator > const &group, bool calc_wedges, std::optional< VectorSpaceSymReport > &symmetry_report)
	Print information in case constructing VectorSpaceSymReport fails. More...
void	CASM::DoFSpace_impl::error_report_v2 (DoFSpace const &dof_space, SupercellSymInfo const &sym_info, std::vector< PermuteIterator > const &group, bool calc_wedges, std::optional< SymRepTools_v2::VectorSpaceSymReport > &symmetry_report)
	Print information in case constructing VectorSpaceSymReport fails. More...
bool	CASM::is_valid_dof_space (Configuration const &config, DoFSpace const &dof_space)
void	CASM::throw_if_invalid_dof_space (Configuration const &config, DoFSpace const &dof_space)
	Throw if !is_valid_dof_space(config, dof_space) More...
Eigen::VectorXd	CASM::get_normal_coordinate (Configuration const &config, DoFSpace const &dof_space)
	Return config DoF value as a coordinate in the DoFSpace basis. More...
void	CASM::set_dof_value (Configuration &config, DoFSpace const &dof_space, Eigen::VectorXd const &normal_coordinate)
	Set config DoF value from a coordinate in the DoFSpace basis. More...
Index	CASM::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)
	Return dimension of DoFSpace. More...
std::vector< std::string >	CASM::make_axis_glossary (DoFKey dof_key, xtal::BasicStructure const &prim, std::optional< Eigen::Matrix3l > const &transformation_matrix_to_super, std::optional< std::set< Index >> const &sites)
	The axis_glossary gives names to an un-symmetrized coordinate system. More...
void	CASM::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)
	Make DoFSpace axis glossary, axis site index, and axis dof component. More...
DoFSpace	CASM::make_dof_space (DoFKey dof_key, ConfigEnumInput const &input_state, std::optional< Eigen::MatrixXd > const &basis=std::nullopt)
SymGroupRep const &	CASM::make_dof_space_symrep (DoFSpace const &dof_space, SupercellSymInfo const &sym_info, std::vector< PermuteIterator > const &group, MasterSymGroup &symrep_master_group, SymGroupRepID &id)
	Make a SymGroupRep for a DoFSpace. More...
VectorSpaceSymReport	CASM::vector_space_sym_report (DoFSpace const &dof_space, SupercellSymInfo const &sym_info, std::vector< PermuteIterator > const &group, bool calc_wedges=false)
	Make VectorSpaceSymReport. More...
SymRepTools_v2::VectorSpaceSymReport	CASM::vector_space_sym_report_v2 (DoFSpace const &dof_space, SupercellSymInfo const &sym_info, std::vector< PermuteIterator > const &group, bool calc_wedges=false)
	Make VectorSpaceSymReport. More...
DoFSpace	CASM::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)
	Make DoFSpace with symmetry adapated basis. More...
DoFSpace	CASM::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)
	Make DoFSpace with symmetry adapated basis. More...
DoFSpace	CASM::exclude_homogeneous_mode_space (DoFSpace const &dof_space)
	Removes the homogeneous mode space from the DoFSpace basis. More...
Eigen::MatrixXd	CASM::make_homogeneous_mode_space (DoFSpace const &dof_space)
	Make the homogeneous mode space of a local DoFSpace. More...