CASM  1.1.0
A Clusters Approach to Statistical Mechanics
Public Member Functions | Private Member Functions | Private Attributes | List of all members
CASM::DoFSpaceIO::DirectoryOutput Class Referenceabstract

#include <dof_space_analysis.hh>

+ Inheritance diagram for CASM::DoFSpaceIO::DirectoryOutput:

Detailed Description

Definition at line 93 of file dof_space_analysis.hh.

Public Member Functions

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_structure (Index state_index, std::string const &identifier, ConfigEnumInput const &config_enum_input) override
 Write input state structure. More...
 
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
 Write dof space analysis. More...
 
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
 
void write_symmetry (Index state_index, std::string const &identifier, ConfigEnumInput const &config_enum_input, std::vector< PermuteIterator > const &group)
 
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)
 Write dof space analysis error information. More...
 
std::vector< Error > const & errors () const
 
std::vector< Error > & errors ()
 
void write_errors () const
 

Private Member Functions

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
 

Private Attributes

std::vector< Error > m_errors
 

Member Function Documentation

◆ _check_config()

virtual void CASM::DoFSpaceIO::DirectoryOutput::_check_config ( Index  state_index,
std::string const &  identifier,
ConfigEnumInput const &  config_enum_input 
)
privatepure virtual

For SymmetryDirectoryOutput, configurations must exist in database and this will throw otherwise

Implemented in CASM::DoFSpaceIO::SequentialDirectoryOutput, and CASM::DoFSpaceIO::SymmetryDirectoryOutput.

◆ _output_dir()

virtual fs::path CASM::DoFSpaceIO::DirectoryOutput::_output_dir ( Index  state_index,
std::string const &  identifier,
ConfigEnumInput const &  config_enum_input 
)
privatepure virtual

For SymmetryDirectoryOutput vs SequentialDirectoryOutput return output directory path

Implemented in CASM::DoFSpaceIO::SequentialDirectoryOutput, and CASM::DoFSpaceIO::SymmetryDirectoryOutput.

◆ errors() [1/2]

std::vector<Error>& CASM::DoFSpaceIO::OutputImpl::errors ( )
inlineinherited

Definition at line 83 of file dof_space_analysis.hh.

◆ errors() [2/2]

std::vector<Error> const& CASM::DoFSpaceIO::OutputImpl::errors ( ) const
inlineinherited

Definition at line 82 of file dof_space_analysis.hh.

◆ write_dof_space()

void CASM::DoFSpaceIO::DirectoryOutput::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 
)
overridevirtual

Write dof space analysis.

Implements CASM::DoFSpaceIO::OutputImpl.

Definition at line 159 of file dof_space_analysis.cc.

◆ write_dof_space_error()

void CASM::DoFSpaceIO::OutputImpl::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 
)
inherited

Write dof space analysis error information.

Definition at line 45 of file dof_space_analysis.cc.

◆ write_errors()

void CASM::DoFSpaceIO::OutputImpl::write_errors ( ) const
inherited

Write dof space analysis error information to <current_path>/dof_space_errors.json

Definition at line 58 of file dof_space_analysis.cc.

◆ write_structure()

void CASM::DoFSpaceIO::DirectoryOutput::write_structure ( Index  state_index,
std::string const &  identifier,
ConfigEnumInput const &  config_enum_input 
)
overridevirtual

Write input state structure.

Implements CASM::DoFSpaceIO::OutputImpl.

Definition at line 145 of file dof_space_analysis.cc.

◆ write_symmetry() [1/4]

void CASM::DoFSpaceIO::OutputImpl::write_symmetry ( Index  state_index,
std::string const &  identifier,
ConfigEnumInput const &  config_enum_input,
std::vector< PermuteIterator > const &  group 
)
inherited

Write symmetry groups (lattice point group, factor_group, crystal_point_group)

Definition at line 31 of file dof_space_analysis.cc.

◆ write_symmetry() [2/4]

void CASM::DoFSpaceIO::OutputImpl::write_symmetry

Write symmetry groups (lattice point group, factor_group, crystal_point_group)

Definition at line 40 of file dof_space_analysis.cc.

◆ write_symmetry() [3/4]

void CASM::DoFSpaceIO::DirectoryOutput::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 
)
overridevirtual

Write symmetry groups (lattice point group, factor_group, crystal_point_group)

  • lattice_point_group: point group of supercell lattice
  • factor_group: subgroup of supercell factor group that keeps configuration DoF invariant and selected sites invariant
  • crystal_point_group: factor_group excluding translations

Implements CASM::DoFSpaceIO::OutputImpl.

Definition at line 88 of file dof_space_analysis.cc.

◆ write_symmetry() [4/4]

virtual void CASM::DoFSpaceIO::OutputImpl::write_symmetry

Write symmetry groups (lattice point group, factor_group, crystal_point_group)

  • lattice_point_group: point group of supercell lattice
  • factor_group: subgroup of supercell factor group that keeps configuration DoF invariant and selected sites invariant
  • crystal_point_group: factor_group excluding translations

Member Data Documentation

◆ m_errors

std::vector<Error> CASM::DoFSpaceIO::OutputImpl::m_errors
privateinherited

Definition at line 90 of file dof_space_analysis.hh.

The documentation for this class was generated from the following files: