#include <SymGroup.hh>

Inheritance diagram for CASM::MasterSymGroup:

Detailed Description

Definition at line 283 of file SymGroup.hh.

Public Types
typedef SymOp::vector_type	vector_type

typedef SymOp::matrix_type	matrix_type

Public Member Functions
	MasterSymGroup (PERIODICITY_TYPE init_type=PERIODIC)

	MasterSymGroup (const MasterSymGroup &RHS)

	~MasterSymGroup ()

Index	group_index () const

MasterSymGroup &	operator= (const MasterSymGroup &RHS)

void	is_temporary_of (MasterSymGroup const &RHS)

void	push_back (const SymOp &op)

void	clear ()

void	sort ()
	Sort SymOp in the SymGroup. More...

const SymGroup &	point_group () const

SymGroupRep const &	representation (SymGroupRepID i) const
	Const access of alternate Representations of a SymGroup. More...

SymGroupRep const &	reg_rep () const

SymGroupRep const &	coord_rep () const

void	set_rep (SymGroupRepID _rep_ID, SymOpRepresentation const &_op_rep, Index op_index) const

SymGroupRepID	add_representation (const SymGroupRep &new_rep) const

SymGroupRepID	allocate_representation () const
	Add a new empty representation. More...

SymGroupRepID	reg_rep_ID () const

SymGroupRepID	coord_rep_ID () const

SymGroupRepID	identity_rep_ID (Index dim) const

SymGroupRepID	add_kronecker_rep (SymGroupRepID ID1, SymGroupRepID ID2) const

SymGroupRepID	add_direct_sum_rep (const std::vector< SymGroupRepID > &rep_IDs) const

SymGroupRepID	add_transformed_rep (SymGroupRepID orig_ID, const Eigen::MatrixXd &trans_mat) const

SymGroupRepID	add_rotation_rep () const

virtual void	clear_tables ()

void	set_lattice (const Lattice &new_lat)
	Lattice used for periodic comparisons (for instance, to generate multiplcation table) More...

const Lattice &	lattice () const
	Lattice used for periodic comparisons (for instance, to generate multiplcation table) More...

const MasterSymGroup &	master_group () const

std::vector< Index >	op_indices () const

std::vector< Index >	master_group_indices () const
	Return the MasterSymGroup indices of the operations in this SymGroup. More...

bool	contains_periodic (const SymOp &test_op, double tol=TOL) const
	Check to see if a SymOp is contained in in SymGroup. More...

Index	find_no_trans (const SymOp &test_op) const
	Check to see if a SymOp is contained in in SymGroup and return its index. More...

Index	find_periodic (const SymOp &test_op, double tol=TOL) const

std::vector< Index >	find_all_periodic (const std::vector< SymOp > &subgroup, double tol=TOL) const

SymGroup	get_union (const SymGroup &other_group) const
	Adds SymOps from 'other_group' and enforces the group property. More...

SymGroup &	apply_sym (const SymOp &op)
	Calls 'apply_sym' on all SymOps in the group. More...

Index	ind_prod (Index i, Index j) const
	Get index of operation that is result of multiplication of at(i)*at(j) More...

Index	ind_inverse (Index i) const
	Get index of operation that is inverse of operation at(i) More...

Index	class_of_op (Index i) const
	Get conjugacy class index of operation at(i) More...

void	set_irrep_ID (Index i, SymGroupRepID ID) const
	set symrep ID of a particular irrep More...

SymGroupRepID	get_irrep_ID (Index i) const
	Get symrep ID of a particular irrep. More...

SymGroupRep const &	get_irrep (Index i) const
	Get symrep for a particular irrep. More...

void	calc_space_group_in_cell (SymGroup &space_group, const Lattice &_cell) const

void	calc_space_group_in_range (SymGroup &space_group, const Lattice &_cell, Eigen::Vector3i min_trans, Eigen::Vector3i max_trans) const

bool	is_group (double tol=TOL) const
	Check to see if SymGroup satisfies the group property. More...

void	enforce_group (double tol=TOL, Index max_size=200)
	Enforce group property by adding products of operations to the group. More...

void	print_locations (std::ostream &stream) const
	print locations of the symmetry-generating element of each SymOp More...

void	write (std::string filename, COORD_TYPE mode) const
	Write the SymGroup to a file. More...

void	print (std::ostream &out, COORD_TYPE mode) const
	Print the SymGroup to a stream. More...

SymGroup &	operator+= (const Eigen::Ref< const SymOp::vector_type > &shift)
	Cartesian translation of SymGroup origin by vector 'shift'. More...

SymGroup &	operator-= (const Eigen::Ref< const SymOp::vector_type > &shift)

double	max_error ()
	This returns the group's max_error. More...

std::vector< std::vector< Index > >	left_cosets (const std::vector< SymOp > &subgroup, double tol=TOL) const

template<typename IterType >
std::vector< std::vector< Index > >	left_cosets (IterType const &begin, IterType const &end) const

const std::vector< std::vector< Index > > &	get_multi_table () const

const std::vector< std::vector< Index > > &	get_alt_multi_table () const

void	invalidate_multi_tables () const

const std::vector< std::vector< Index > > &	get_conjugacy_classes () const

const std::string &	get_name () const

const std::string &	get_latex_name () const

PERIODICITY_TYPE	periodicity () const

std::string	possible_space_groups () const

const std::vector< std::set< std::set< Index > > > &	subgroups () const

bool	is_irreducible () const

std::vector< SymGroup >	unique_subgroups () const

SymGroup	copy_no_trans (bool keep_repeated=false) const
	Fill up a SymGroup with *this minus the shifts. More...

SymInfo	info (Index i) const

std::vector< std::set< std::set< Index > > >	small_subgroups () const

Static Public Member Functions
static SymGroup	lattice_point_group (Lattice const &_lat)

Protected Member Functions
void	_generate_conjugacy_classes () const

void	_generate_centralizers () const

void	_generate_elem_order_table () const

void	_generate_class_names () const

bool	_generate_multi_table () const

void	_generate_alt_multi_table () const

void	_generate_subgroups () const

std::vector< std::set< std::set< Index > > >	_small_subgroups () const

Protected Attributes
Lattice const *	m_lat_ptr
	Pointer to a lattice for doing periodic comparisons. More...

PERIODICITY_TYPE	m_group_periodicity
	Specifies whether to use lattice periodicity when testing for equivalence. More...

multivector< Index >::X< 2 >	multi_table
	multi_table[i][j] gives index of operation that is result of at(i)*at(j) More...

multivector< Index >::X< 2 >	alt_multi_table

std::vector< std::vector< Index > >	conjugacy_classes

std::vector< std::string >	class_names

std::vector< Index >	index2conjugacy_class

std::vector< SymGroupRepID >	irrep_IDs

std::vector< std::set< std::set< Index > > >	m_subgroups

multivector< Index >::X< 2 >	centralizer_table

multivector< Index >::X< 2 >	elem_order_table

std::string	name

std::string	latex_name

std::string	comment

double	m_max_error

Private Member Functions
SymGroupRep *	_representation_ptr (SymGroupRepID _id) const

SymGroupRepID	_add_reg_rep () const

SymGroupRepID	_add_coord_rep () const

SymGroupRepID	_add_representation (SymGroupRep *_rep_ptr) const

Private Attributes
Index	m_group_index

std::vector< SymGroupRep * >	m_rep_array

SymGroupRepID	m_coord_rep_ID
	ID of Cartesian representation. More...

SymGroupRepID	m_reg_rep_ID

std::vector< SymGroupRepID >	m_identity_rep_IDs

SymGroup	m_point_group
	Copy of *this with translations removed. More...

Static Private Attributes
static Index	GROUP_COUNT

Member Typedef Documentation

◆ matrix_type

typedef SymOp::matrix_type CASM::SymGroup::matrix_type

inherited

Definition at line 45 of file SymGroup.hh.

◆ vector_type

typedef SymOp::vector_type CASM::SymGroup::vector_type

inherited

Definition at line 44 of file SymGroup.hh.

Constructor & Destructor Documentation

◆ MasterSymGroup() [1/2]

CASM::MasterSymGroup::MasterSymGroup ( PERIODICITY_TYPE init_type = PERIODIC )

inline

Definition at line 294 of file SymGroup.hh.

◆ MasterSymGroup() [2/2]

CASM::MasterSymGroup::MasterSymGroup ( const MasterSymGroup & RHS )

Definition at line 362 of file SymGroup.cc.

◆ ~MasterSymGroup()

CASM::MasterSymGroup::~MasterSymGroup ( )

Definition at line 379 of file SymGroup.cc.

Member Function Documentation

◆ _add_coord_rep()

SymGroupRepID CASM::MasterSymGroup::_add_coord_rep ( ) const

private

Definition at line 494 of file SymGroup.cc.

◆ _add_reg_rep()

SymGroupRepID CASM::MasterSymGroup::_add_reg_rep ( ) const

private

Definition at line 504 of file SymGroup.cc.

◆ _add_representation()

SymGroupRepID CASM::MasterSymGroup::_add_representation ( SymGroupRep * _rep_ptr ) const

private

Add a new representation by passing a pointer to SymGroupRep allocated via 'new'. MasterSymGroup will store the pointer, so don't delete it after calling

Definition at line 709 of file SymGroup.cc.

◆ _generate_alt_multi_table()

void CASM::SymGroup::_generate_alt_multi_table ( ) const

protectedinherited

Definition at line 1746 of file SymGroup.cc.

◆ _generate_centralizers()

void CASM::SymGroup::_generate_centralizers ( ) const

protectedinherited

The centralizer of a subset S of a group G is the set of elements of G that commute with each element of S. The centralizer is a subgroup of G.

In our specific case, the subsets are the conjugacy classes, so we fill the centralizer_table with subgroups of G that commute with the corresponding conjugacy class.qq

Definition at line 1227 of file SymGroup.cc.

◆ _generate_class_names()

void CASM::SymGroup::_generate_class_names ( ) const

protectedinherited

This will name your conjugacy classes according to some crazy convention, which is similar, but not exactly identical to the Schoenflies notation.

We start by finding the principal axes. Often, there will only be one. However, in cases like fcc, there can be several. All rotations that are about the principal axis will be named "XCn" if they are proper and "XSn" if they are improper. Here, X is the size of their conjugacy class, and n is the foldedness of the rotation, i.e. 60 degree rotations are 6-fold, while 120 degree rotations are 3-fold.

Definition at line 972 of file SymGroup.cc.

◆ _generate_conjugacy_classes()

void CASM::SymGroup::_generate_conjugacy_classes ( ) const

protectedinherited

The number of irreducible representations is equal to the number of conjugacy classes.

The number of elements in each conjugacy class must be a divisor of the number of symmetry group operations.

Definition at line 1487 of file SymGroup.cc.

◆ _generate_elem_order_table()

void CASM::SymGroup::_generate_elem_order_table ( ) const

protectedinherited

Definition at line 1253 of file SymGroup.cc.

◆ _generate_multi_table()

bool CASM::SymGroup::_generate_multi_table ( ) const

protectedinherited

Definition at line 1702 of file SymGroup.cc.

◆ _generate_subgroups()

void CASM::SymGroup::_generate_subgroups ( ) const

protectedinherited

Definition at line 1337 of file SymGroup.cc.

◆ _representation_ptr()

SymGroupRep * CASM::MasterSymGroup::_representation_ptr ( SymGroupRepID _id ) const

private

Definition at line 721 of file SymGroup.cc.

◆ _small_subgroups()

std::vector< std::set< std::set< Index > > > CASM::SymGroup::_small_subgroups ( ) const

protectedinherited

Definition at line 1281 of file SymGroup.cc.

◆ add_direct_sum_rep()

SymGroupRepID CASM::MasterSymGroup::add_direct_sum_rep ( const std::vector< SymGroupRepID > & rep_IDs ) const

Definition at line 553 of file SymGroup.cc.

◆ add_kronecker_rep()

SymGroupRepID CASM::MasterSymGroup::add_kronecker_rep	(	SymGroupRepID	ID1,
		SymGroupRepID	ID2
	)		const

Definition at line 530 of file SymGroup.cc.

◆ add_representation()

SymGroupRepID CASM::MasterSymGroup::add_representation ( const SymGroupRep & new_rep ) const

Add a new representation by passing a reference. SymGroup will store a copy

Definition at line 702 of file SymGroup.cc.

◆ add_rotation_rep()

SymGroupRepID CASM::MasterSymGroup::add_rotation_rep ( ) const

Definition at line 586 of file SymGroup.cc.

◆ add_transformed_rep()

SymGroupRepID CASM::MasterSymGroup::add_transformed_rep	(	SymGroupRepID	orig_ID,
		const Eigen::MatrixXd &	trans_mat
	)		const

Definition at line 685 of file SymGroup.cc.

◆ allocate_representation()

SymGroupRepID CASM::MasterSymGroup::allocate_representation ( ) const

Add a new empty representation.

Definition at line 694 of file SymGroup.cc.

◆ apply_sym()

SymGroup & CASM::SymGroup::apply_sym ( const SymOp & op )

inherited

Calls 'apply_sym' on all SymOps in the group.

Definition at line 1867 of file SymGroup.cc.

◆ calc_space_group_in_cell()

void CASM::SymGroup::calc_space_group_in_cell	(	SymGroup &	space_group,
		const Lattice &	_cell
	)		const

inherited

Gets all the space group operations in unit cell and stores them in space_group assuming that this SymGroup contains the factor group

Definition at line 1889 of file SymGroup.cc.

◆ calc_space_group_in_range()

void CASM::SymGroup::calc_space_group_in_range	(	SymGroup &	space_group,
		const Lattice &	_cell,
		Eigen::Vector3i	min_trans,
		Eigen::Vector3i	max_trans
	)		const

inherited

gets all teh space group operations corresponding to translations in the specified range max_trans sets boundary of parillellipiped centered at origin.

Definition at line 1931 of file SymGroup.cc.

◆ class_of_op()

Index CASM::SymGroup::class_of_op ( Index i ) const

inherited

Get conjugacy class index of operation at(i)

Definition at line 1565 of file SymGroup.cc.

◆ clear()

void CASM::MasterSymGroup::clear ( )

virtual

Reset everything and delete all representations virtual in SymGroup, so this overrides

Reimplemented from CASM::SymGroup.

Definition at line 418 of file SymGroup.cc.

◆ clear_tables()

void CASM::SymGroup::clear_tables ( )

virtualinherited

Definition at line 826 of file SymGroup.cc.

◆ contains_periodic()

bool CASM::SymGroup::contains_periodic	(	const SymOp &	test_op,
		double	tol = `TOL`
	)		const

inherited

Check to see if a SymOp is contained in in SymGroup.

Definition at line 1861 of file SymGroup.cc.

◆ coord_rep()

SymGroupRep const & CASM::MasterSymGroup::coord_rep ( ) const

Definition at line 472 of file SymGroup.cc.

◆ coord_rep_ID()

SymGroupRepID CASM::MasterSymGroup::coord_rep_ID ( ) const

Definition at line 439 of file SymGroup.cc.

◆ copy_no_trans()

SymGroup CASM::SymGroup::copy_no_trans ( bool keep_repeated = false ) const

inherited

Fill up a SymGroup with *this minus the shifts.

Definition at line 928 of file SymGroup.cc.

◆ enforce_group()

void CASM::SymGroup::enforce_group	(	double	tol = `TOL`,
		Index	max_size = `200`
	)

inherited

Enforce group property by adding products of operations to the group.

Definition at line 1821 of file SymGroup.cc.

◆ find_all_periodic()

std::vector< Index > CASM::SymGroup::find_all_periodic	(	const std::vector< SymOp > &	subgroup,
		double	tol = `TOL`
	)		const

inherited

Definition at line 1790 of file SymGroup.cc.

◆ find_no_trans()

Index CASM::SymGroup::find_no_trans ( const SymOp & test_op ) const

inherited

Check to see if a SymOp is contained in in SymGroup and return its index.

Check to see if a SymOp matrix ONLY is contained in SymGroup and return the index of this operation. This was originally written for pruning the factor groups of primitive structures to construct the factor groups of their superstructures to be consistent with the supercell lattice point groups.

Definition at line 1767 of file SymGroup.cc.

◆ find_periodic()

Index CASM::SymGroup::find_periodic	(	const SymOp &	test_op,
		double	tol = `TOL`
	)		const

inherited

This is meant for factor groups. It will compare the Cartesian matrix of the test_op with those of the SymOps in the group. Upon a successful matrix match, it will attempt to match the shift shift vector with min_dist.

Definition at line 1779 of file SymGroup.cc.

◆ get_alt_multi_table()

const std::vector< std::vector< Index > > & CASM::SymGroup::get_alt_multi_table ( ) const

inherited

Definition at line 1644 of file SymGroup.cc.

◆ get_conjugacy_classes()

const std::vector< std::vector< Index > > & CASM::SymGroup::get_conjugacy_classes ( ) const

inherited

Definition at line 1661 of file SymGroup.cc.

◆ get_irrep()

SymGroupRep const & CASM::SymGroup::get_irrep ( Index i ) const

inherited

Get symrep for a particular irrep.

Definition at line 1614 of file SymGroup.cc.

◆ get_irrep_ID()

SymGroupRepID CASM::SymGroup::get_irrep_ID ( Index i ) const

inherited

Get symrep ID of a particular irrep.

Definition at line 1581 of file SymGroup.cc.

◆ get_latex_name()

const std::string & CASM::SymGroup::get_latex_name ( ) const

inherited

Definition at line 1687 of file SymGroup.cc.

◆ get_multi_table()

const std::vector< std::vector< Index > > & CASM::SymGroup::get_multi_table ( ) const

inherited

Definition at line 1633 of file SymGroup.cc.

◆ get_name()

const std::string & CASM::SymGroup::get_name ( ) const

inherited

Definition at line 1668 of file SymGroup.cc.

◆ get_union()

SymGroup CASM::SymGroup::get_union ( const SymGroup & other_group ) const

inherited

Adds SymOps from 'other_group' and enforces the group property.

◆ group_index()

Index CASM::MasterSymGroup::group_index ( ) const

inline

Definition at line 300 of file SymGroup.hh.

◆ identity_rep_ID()

SymGroupRepID CASM::MasterSymGroup::identity_rep_ID ( Index dim ) const

Definition at line 453 of file SymGroup.cc.

◆ ind_inverse()

Index CASM::SymGroup::ind_inverse ( Index i ) const

inherited

Get index of operation that is inverse of operation at(i)

Definition at line 1540 of file SymGroup.cc.

◆ ind_prod()

Index CASM::SymGroup::ind_prod	(	Index	i,
		Index	j
	)		const

inherited

Get index of operation that is result of multiplication of at(i)*at(j)

Definition at line 1550 of file SymGroup.cc.

◆ info()

SymInfo CASM::SymGroup::info ( Index i ) const

inherited

Definition at line 942 of file SymGroup.cc.

◆ invalidate_multi_tables()

void CASM::SymGroup::invalidate_multi_tables ( ) const

inherited

Definition at line 1654 of file SymGroup.cc.

◆ is_group()

bool CASM::SymGroup::is_group ( double tol = TOL ) const

inherited

Check to see if SymGroup satisfies the group property.

Definition at line 1805 of file SymGroup.cc.

◆ is_irreducible()

bool CASM::SymGroup::is_irreducible ( ) const

inherited

Definition at line 2116 of file SymGroup.cc.

◆ is_temporary_of()

void CASM::MasterSymGroup::is_temporary_of ( MasterSymGroup const & RHS )

inline

Notify this object that it is a temporary copy of RHS to avoid weird errors This should only be used if absolutely necessary!

Definition at line 306 of file SymGroup.hh.

◆ lattice()

const Lattice & CASM::SymGroup::lattice ( ) const

inherited

Lattice used for periodic comparisons (for instance, to generate multiplcation table)

Definition at line 950 of file SymGroup.cc.

◆ lattice_point_group()

SymGroup CASM::SymGroup::lattice_point_group ( Lattice const & _lat )

staticinherited

Definition at line 779 of file SymGroup.cc.

◆ left_cosets()

std::vector< std::vector< Index > > CASM::SymGroup::left_cosets	(	const std::vector< SymOp > &	subgroup,
		double	tol = `TOL`
	)		const

inherited

Definition at line 1625 of file SymGroup.cc.

◆ master_group()

const MasterSymGroup& CASM::SymGroup::master_group ( ) const

inlineinherited

Definition at line 73 of file SymGroup.hh.

◆ master_group_indices()

std::vector< Index > CASM::SymGroup::master_group_indices ( ) const

inherited

Return the MasterSymGroup indices of the operations in this SymGroup.

Definition at line 857 of file SymGroup.cc.

◆ max_error()

double CASM::SymGroup::max_error ( )

inherited

This returns the group's max_error.

Definition at line 946 of file SymGroup.cc.

◆ op_indices()

std::vector< Index > CASM::SymGroup::op_indices ( ) const

inherited

Return the MasterSymGroup indices of the operations in this SymGroup (equivalent to master_group_indices)

Definition at line 850 of file SymGroup.cc.

◆ operator+=()

SymGroup & CASM::SymGroup::operator+= ( const Eigen::Ref< const SymOp::vector_type > & shift )

inherited

Cartesian translation of SymGroup origin by vector 'shift'.

Translation operators for origin shift need to be defined.

Definition at line 2132 of file SymGroup.cc.

◆ operator-=()

SymGroup & CASM::SymGroup::operator-= ( const Eigen::Ref< const SymOp::vector_type > & shift )

inherited

Definition at line 2140 of file SymGroup.cc.

◆ operator=()

MasterSymGroup & CASM::MasterSymGroup::operator= ( const MasterSymGroup & RHS )

Definition at line 385 of file SymGroup.cc.

◆ periodicity()

PERIODICITY_TYPE CASM::SymGroup::periodicity ( ) const

inlineinherited

Definition at line 191 of file SymGroup.hh.

◆ point_group()

const SymGroup & CASM::MasterSymGroup::point_group ( ) const

Definition at line 409 of file SymGroup.cc.

◆ possible_space_groups()

std::string CASM::SymGroup::possible_space_groups ( ) const

inlineinherited

Definition at line 193 of file SymGroup.hh.

◆ print()

void CASM::SymGroup::print	(	std::ostream &	out,
		COORD_TYPE	mode
	)		const

inherited

Print the SymGroup to a stream.

Definition at line 1874 of file SymGroup.cc.

◆ print_locations()

void CASM::SymGroup::print_locations ( std::ostream & stream ) const

inherited

print locations of the symmetry-generating element of each SymOp

Definition at line 1958 of file SymGroup.cc.

◆ push_back()

void CASM::MasterSymGroup::push_back ( const SymOp & op )

virtual

push_back sets home_group and op_index of added SymOp; virtual in SymGroup, so this overrides

Reimplemented from CASM::SymGroup.

Definition at line 400 of file SymGroup.cc.

◆ reg_rep()

SymGroupRep const & CASM::MasterSymGroup::reg_rep ( ) const

Definition at line 487 of file SymGroup.cc.

◆ reg_rep_ID()

SymGroupRepID CASM::MasterSymGroup::reg_rep_ID ( ) const

Definition at line 446 of file SymGroup.cc.

◆ representation()

const SymGroupRep & CASM::MasterSymGroup::representation ( SymGroupRepID i ) const

Const access of alternate Representations of a SymGroup.

Definition at line 717 of file SymGroup.cc.

◆ set_irrep_ID()

void CASM::SymGroup::set_irrep_ID	(	Index	i,
		SymGroupRepID	ID
	)		const

inherited

set symrep ID of a particular irrep

Definition at line 1572 of file SymGroup.cc.

◆ set_lattice()

void CASM::SymGroup::set_lattice ( const Lattice & new_lat )

inherited

Lattice used for periodic comparisons (for instance, to generate multiplcation table)

Definition at line 814 of file SymGroup.cc.

◆ set_rep()

void CASM::MasterSymGroup::set_rep	(	SymGroupRepID	_rep_ID,
		SymOpRepresentation const &	_op_rep,
		Index	op_index
	)		const

Definition at line 479 of file SymGroup.cc.

◆ small_subgroups()

std::vector<std::set<std::set<Index> > > CASM::SymGroup::small_subgroups ( ) const

inlineinherited

Definition at line 206 of file SymGroup.hh.

◆ sort()

void CASM::MasterSymGroup::sort ( )

virtual

Sort SymOp in the SymGroup.

If multiplication table can be generated:
- Generate conjugacy classes
- Sort SymOp in each conjugacy class
- Sort each conjugacy class by the first SymOp in the class
Else:
- Sort all SymOp

SymOp are sorted by lexicographical comparison of: (-det, -trace, angle, axis, tau)

angle is positive
axis[0] is positive

Reimplemented from CASM::SymGroup.

Definition at line 737 of file SymGroup.cc.

◆ subgroups()

const std::vector< std::set< std::set< Index > > > & CASM::SymGroup::subgroups ( ) const

inherited

Definition at line 1695 of file SymGroup.cc.

◆ unique_subgroups()

std::vector< SymGroup > CASM::SymGroup::unique_subgroups ( ) const

inherited

Definition at line 1403 of file SymGroup.cc.

◆ write()

void CASM::SymGroup::write	(	std::string	filename,
		COORD_TYPE	mode
	)		const

inherited

Write the SymGroup to a file.

Member Data Documentation

◆ alt_multi_table

multivector<Index>::X<2> CASM::SymGroup::alt_multi_table

mutableprotectedinherited

alt_multi_table[i][j] gives index of operation that is result of at(i).inverse()*at(j)

Definition at line 236 of file SymGroup.hh.

◆ centralizer_table

multivector<Index>::X<2> CASM::SymGroup::centralizer_table

mutableprotectedinherited

Definition at line 251 of file SymGroup.hh.

◆ class_names

std::vector<std::string> CASM::SymGroup::class_names

mutableprotectedinherited

Definition at line 241 of file SymGroup.hh.

◆ comment

std::string CASM::SymGroup::comment

mutableprotectedinherited

Definition at line 256 of file SymGroup.hh.

◆ conjugacy_classes

std::vector<std::vector<Index> > CASM::SymGroup::conjugacy_classes

mutableprotectedinherited

Definition at line 240 of file SymGroup.hh.

◆ elem_order_table

multivector<Index>::X<2> CASM::SymGroup::elem_order_table

mutableprotectedinherited

Definition at line 252 of file SymGroup.hh.

◆ GROUP_COUNT

Index CASM::MasterSymGroup::GROUP_COUNT

staticprivate

Counts number of instantiated MasterSymGroups, excluding ones created via copy

Definition at line 363 of file SymGroup.hh.

◆ index2conjugacy_class

std::vector<Index> CASM::SymGroup::index2conjugacy_class

mutableprotectedinherited

Definition at line 242 of file SymGroup.hh.

◆ irrep_IDs

std::vector<SymGroupRepID> CASM::SymGroup::irrep_IDs

mutableprotectedinherited

Definition at line 245 of file SymGroup.hh.

◆ latex_name

std::string CASM::SymGroup::latex_name

mutableprotectedinherited

Definition at line 255 of file SymGroup.hh.

◆ m_coord_rep_ID

SymGroupRepID CASM::MasterSymGroup::m_coord_rep_ID

mutableprivate

ID of Cartesian representation.

Definition at line 374 of file SymGroup.hh.

◆ m_group_index

Index CASM::MasterSymGroup::m_group_index

private

Index of this group, initialized from value of GROUP_COUNT upon construction

Definition at line 367 of file SymGroup.hh.

◆ m_group_periodicity

PERIODICITY_TYPE CASM::SymGroup::m_group_periodicity

protectedinherited

Specifies whether to use lattice periodicity when testing for equivalence.

Definition at line 229 of file SymGroup.hh.

◆ m_identity_rep_IDs

std::vector<SymGroupRepID> CASM::MasterSymGroup::m_identity_rep_IDs

mutableprivate

identity representations: m_identity_rep_IDs[dim] refers to the Identity representation of dimention 'dim'

Definition at line 382 of file SymGroup.hh.

◆ m_lat_ptr

Lattice const* CASM::SymGroup::m_lat_ptr

protectedinherited

Pointer to a lattice for doing periodic comparisons.

Definition at line 226 of file SymGroup.hh.

◆ m_max_error

double CASM::SymGroup::m_max_error

mutableprotectedinherited

Definition at line 258 of file SymGroup.hh.

◆ m_point_group

SymGroup CASM::MasterSymGroup::m_point_group

mutableprivate

Copy of *this with translations removed.

Definition at line 385 of file SymGroup.hh.

◆ m_reg_rep_ID

SymGroupRepID CASM::MasterSymGroup::m_reg_rep_ID

mutableprivate

ID of 'regular representation', which is (size() X size()) representation constructed from alt_multi_table()

Definition at line 378 of file SymGroup.hh.

◆ m_rep_array

std::vector<SymGroupRep *> CASM::MasterSymGroup::m_rep_array

mutableprivate

Collection of alternate representations of this symmetry group Stored as pointers to avoid weird behavior with resizing

Definition at line 371 of file SymGroup.hh.

◆ m_subgroups

std::vector<std::set<std::set<Index> > > CASM::SymGroup::m_subgroups

mutableprotectedinherited

Definition at line 249 of file SymGroup.hh.

◆ multi_table

multivector<Index>::X<2> CASM::SymGroup::multi_table

mutableprotectedinherited

multi_table[i][j] gives index of operation that is result of at(i)*at(j)

Definition at line 232 of file SymGroup.hh.

◆ name

std::string CASM::SymGroup::name

mutableprotectedinherited

Definition at line 254 of file SymGroup.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/symmetry/SymGroup.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/symmetry/SymGroup.cc

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Static Private Attributes

Member Typedef Documentation

◆ matrix_type

◆ vector_type

Constructor & Destructor Documentation

◆ MasterSymGroup() [1/2]

◆ MasterSymGroup() [2/2]

◆ ~MasterSymGroup()

Member Function Documentation

◆ _add_coord_rep()

◆ _add_reg_rep()

◆ _add_representation()

◆ _generate_alt_multi_table()

◆ _generate_centralizers()

◆ _generate_class_names()

◆ _generate_conjugacy_classes()

◆ _generate_elem_order_table()

◆ _generate_multi_table()

◆ _generate_subgroups()

◆ _representation_ptr()

◆ _small_subgroups()

◆ add_direct_sum_rep()

◆ add_kronecker_rep()

◆ add_representation()

◆ add_rotation_rep()

◆ add_transformed_rep()

◆ allocate_representation()

◆ apply_sym()

◆ calc_space_group_in_cell()

◆ calc_space_group_in_range()

◆ class_of_op()

◆ clear()

◆ clear_tables()

◆ contains_periodic()

◆ coord_rep()

◆ coord_rep_ID()

◆ copy_no_trans()

◆ enforce_group()

◆ find_all_periodic()

◆ find_no_trans()

◆ find_periodic()

◆ get_alt_multi_table()

◆ get_conjugacy_classes()

◆ get_irrep()

◆ get_irrep_ID()

◆ get_latex_name()

◆ get_multi_table()

◆ get_name()

◆ get_union()

◆ group_index()

◆ identity_rep_ID()

◆ ind_inverse()

◆ ind_prod()

◆ info()

◆ invalidate_multi_tables()

◆ is_group()

◆ is_irreducible()

◆ is_temporary_of()

◆ lattice()

◆ lattice_point_group()

◆ left_cosets()

◆ master_group()

◆ master_group_indices()

◆ max_error()

◆ op_indices()

◆ operator+=()

◆ operator-=()

◆ operator=()

◆ periodicity()

◆ point_group()

◆ possible_space_groups()

◆ print()