#include <ClusterSymCompare.hh>

Inheritance diagram for CASM::ScelPeriodicSymCompare< Element >:

Detailed Description

template<typename Element>
class CASM::ScelPeriodicSymCompare< Element >

Comparisons of clusters using supercell periodic symmetry, but without periodic images.

Before doing a comparison, ScelPeriodicSymCompare translates the cluster so that the first site is within the supercell.

ScelPeriodicSymCompare uses the direct distance between sites for orbit invariants without accounting for periodic images.

Beyond ClusterSymCompare requirements, requires:

Element must be translatable (Element + UnitCell, Element - Unitcell are valid)
static xtal::UnitCellCoord traits<PrimPeriodicSymCompare<Element>>::position( Element const&, PrimPeriodicSymCompare<Element> const& sym_compare);
Element& Element::sort();

Definition at line 279 of file ClusterSymCompare.hh.

Public Types
typedef Structure	PrimType

typedef std::shared_ptr< PrimType const >	PrimType_ptr

typedef Eigen::Matrix3l	transf_mat_type

typedef Base::MostDerived	MostDerived

typedef Element	ClusterType

using	Element = typename traits< MostDerived >::Element

using	InvariantsType = typename traits< MostDerived >::InvariantsType
	type `InvariantsType` is used to screen elements for equivalence and sort orbits More...

Public Member Functions
	ScelPeriodicSymCompare (PrimType_ptr prim_ptr, transf_mat_type transf_mat, double tol)
	Constructor. More...

const PrimType &	prim () const

transf_mat_type const &	transf_mat () const
	Prim to supercell transformation matrix. More...

double	tol () const
	Return tolerance. More...

ClusterType	copy_apply (PermuteIterator const &permute_it, ClusterType obj) const
	Get SymOp from PermuteIterator and apply to cluster. More...

Element	copy_apply (SymOp const &op, Element obj) const
	Applies SymOp to Element. More...

Element	spatial_prepare (Element obj) const
	Prepare an element for comparison via an isometric affine transformation. More...

Element	representation_prepare (Element obj) const
	Prepare an element for comparison via transformation of its internal representation. More...

Element	prepare (Element obj) const
	Prepare an element for comparison via representation_prepare(), followed by spatial_prepare() More...

bool	compare (const Element &A, const Element &B) const
	Orders 'prepared' elements. More...

bool	equal (const Element &A, const Element &B) const
	Check equivalence of 'prepared' elements. More...

InvariantsType	make_invariants (const Element &element) const
	Make orbit invariants from one element in the orbit. More...

bool	invariants_compare (const InvariantsType &A, const InvariantsType &B) const
	Defines an order for orbits that have different invariants. More...

bool	invariants_equal (const InvariantsType &A, const InvariantsType &B) const
	Check equivalence of invariants. More...

bool	inter_orbit_compare (const Element &A, const InvariantsType &A_invariants, const Element &B, const InvariantsType &B_invariants) const
	Orders orbit prototypes, breaking invariants_compare ties. More...

bool	inter_orbit_equal (const Element &A, const InvariantsType &A_invariants, const Element &B, const InvariantsType &B_invariants) const
	Check equivalence of prototypes in different orbit. More...

std::unique_ptr< SymOpRepresentation >	canonical_transform (Element const &obj) const
	Access transform that took cluster from unprepared to prepared state. More...

SymOp const &	spatial_transform () const
	Access spatial transform that was used during most recent spatial preparation of an element. More...

Protected Member Functions
InvariantsType	make_invariants_impl (const ClusterType &obj) const
	Make orbit invariants from one element in the orbit. More...

bool	invariants_compare_impl (const InvariantsType &A, const InvariantsType &B) const
	Orders 'prepared' elements in the same orbit. More...

bool	compare_impl (const ClusterType &A, const ClusterType &B) const
	Compares 'prepared' clusters. More...

ClusterType	copy_apply_impl (SymOp const &op, ClusterType obj) const
	Applies SymOp to cluster. More...

std::unique_ptr< SymOpRepresentation >	canonical_transform_impl (ClusterType const &obj) const
	Returns transformation that takes 'obj' to its prepared (canonical) form. More...

bool	inter_orbit_compare_impl (const Element &A, const InvariantsType &A_invariants, const Element &B, const InvariantsType &B_invariants) const
	Orders orbit prototypes, breaking invariants_compare ties. More...

Private Types
typedef ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >	Base

Private Member Functions
Element	spatial_prepare_impl (Element obj) const
	Prepare an element for comparison via an isometric affine transformation. More...

SymOp const &	spatial_transform_impl () const
	Access spatial transform that was used during most recent spatial preparation of an element. More...

Element	representation_prepare_impl (Element obj) const
	Prepare an element for comparison via transformation of its internal representation. More...

Private Attributes
friend	traits< ScelPeriodicSymCompare< Element > >

friend	Base

friend	SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > >

PrimType_ptr	m_prim

transf_mat_type	m_transf_mat
	Prim to supercell transformation matrix. More...

xtal::IntegralCoordinateWithin_f	m_bring_within_f
	Bring UnitCellCoord within the supercell. More...

double	m_tol

SymOp	m_spatial_transform
	Spatial transform that reproduces most recent application of SymCompare::spatial_prepare() More...

Member Typedef Documentation

◆ Base

template<typename Element >

typedef ClusterSymCompare< SymCompare<CRTPBase<ScelPeriodicSymCompare<Element> > > > CASM::ScelPeriodicSymCompare< Element >::Base

private

Definition at line 307 of file ClusterSymCompare.hh.

◆ ClusterType

typedef Element CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::ClusterType

inherited

Element (of orbit) refers to Cluster, not element of Cluster

Definition at line 81 of file ClusterSymCompare.hh.

◆ Element

template<typename Base >

using CASM::SymCompare< Base >::Element = typename traits<MostDerived>::Element

inherited

Definition at line 57 of file SymCompare.hh.

◆ InvariantsType

template<typename Base >

using CASM::SymCompare< Base >::InvariantsType = typename traits<MostDerived>::InvariantsType

inherited

type InvariantsType is used to screen elements for equivalence and sort orbits

Definition at line 82 of file SymCompare.hh.

◆ MostDerived

typedef Base::MostDerived CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::MostDerived

inherited

Definition at line 78 of file ClusterSymCompare.hh.

◆ PrimType

template<typename Element >

typedef Structure CASM::ScelPeriodicSymCompare< Element >::PrimType

Definition at line 283 of file ClusterSymCompare.hh.

◆ PrimType_ptr

template<typename Element >

typedef std::shared_ptr<PrimType const> CASM::ScelPeriodicSymCompare< Element >::PrimType_ptr

Definition at line 284 of file ClusterSymCompare.hh.

◆ transf_mat_type

template<typename Element >

typedef Eigen::Matrix3l CASM::ScelPeriodicSymCompare< Element >::transf_mat_type

Definition at line 285 of file ClusterSymCompare.hh.

Constructor & Destructor Documentation

◆ ScelPeriodicSymCompare()

template<typename Element >

CASM::ScelPeriodicSymCompare< Element >::ScelPeriodicSymCompare	(	PrimType_ptr	prim_ptr,
		transf_mat_type	transf_mat,
		double	tol
	)

Constructor.

Parameters

prim_ptr	Prim structure
transf_mat	Prim to supercell transformation matrix
tol	Tolerance for invariants_compare of site-to-site distances
tol	Tolerance for invariants_compare of site-to-site distances

Definition at line 165 of file ClusterSymCompare_impl.hh.

Member Function Documentation

◆ canonical_transform()

template<typename Base >

std::unique_ptr< SymOpRepresentation > CASM::SymCompare< Base >::canonical_transform ( Element const & obj ) const

inherited

Access transform that took cluster from unprepared to prepared state.

Definition at line 244 of file SymCompare.hh.

◆ canonical_transform_impl()

std::unique_ptr< SymOpRepresentation > CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::canonical_transform_impl ( ClusterType const & obj ) const

protectedinherited

Returns transformation that takes 'obj' to its prepared (canonical) form.

For now returns pointer to SymPermutation object that encodes permutation due to sorting elements

Definition at line 108 of file ClusterSymCompare_impl.hh.

◆ compare()

template<typename Base >

bool CASM::SymCompare< Base >::compare	(	const Element &	A,
		const Element &	B
	)		const

inherited

Orders 'prepared' elements.

Returns 'true' to indicate A < B
Assumes elements are 'prepared' before being compared

Definition at line 173 of file SymCompare.hh.

◆ compare_impl()

bool CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::compare_impl	(	const ClusterType &	A,
		const ClusterType &	B
	)		const

protectedinherited

Compares 'prepared' clusters.

Returns 'true' to indicate A < B
Equivalence is indicated by
!compare(A,B) && !compare(B,A)

CASM::SymCompare::compare
bool compare(const Element &A, const Element &B) const
Orders 'prepared' elements.
Definition: SymCompare.hh:173
Assumes elements are 'prepared' before being compared

Definition at line 100 of file ClusterSymCompare_impl.hh.

◆ copy_apply() [1/2]

ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::ClusterType CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::copy_apply	(	PermuteIterator const &	permute_it,
		ClusterType	obj
	)		const

inherited

Get SymOp from PermuteIterator and apply to cluster.

Definition at line 88 of file ClusterSymCompare_impl.hh.

◆ copy_apply() [2/2]

template<typename Base >

SymCompare< Base >::Element CASM::SymCompare< Base >::copy_apply	(	SymOp const &	op,
		Element	obj
	)		const

inherited

Applies SymOp to Element.

Applies SymOp to Element. Default performs standalone copy_apply.

Definition at line 123 of file SymCompare.hh.

◆ copy_apply_impl()

ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::ClusterType CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::copy_apply_impl	(	SymOp const &	op,
		ClusterType	obj
	)		const

protectedinherited

Applies SymOp to cluster.

Definition at line 103 of file ClusterSymCompare_impl.hh.

◆ equal()

template<typename Base >

bool CASM::SymCompare< Base >::equal	(	const Element &	A,
		const Element &	B
	)		const

inherited

Check equivalence of 'prepared' elements.

Returns: !compare(A,B) && !compare(B,A)

Assumes elements are 'prepared' before being compared

Definition at line 183 of file SymCompare.hh.

◆ inter_orbit_compare()

template<typename Base >

bool CASM::SymCompare< Base >::inter_orbit_compare	(	const Element &	A,
		const InvariantsType &	A_invariants,
		const Element &	B,
		const InvariantsType &	B_invariants
	)		const

inherited

Orders orbit prototypes, breaking invariants_compare ties.

Returns 'true' to indicate A < B
Equivalence is indicated by
!inter_orbit_compare(A,B) &&

!inter_orbit_compare(B,A)

CASM::SymCompare::inter_orbit_compare
bool inter_orbit_compare(const Element &A, const InvariantsType &A_invariants, const Element &B, const InvariantsType &B_invariants) const
Orders orbit prototypes, breaking invariants_compare ties.
Definition: SymCompare.hh:222
Assumes elements are in canonical form

Definition at line 222 of file SymCompare.hh.

◆ inter_orbit_compare_impl()

template<typename Base >

bool CASM::SymCompare< Base >::inter_orbit_compare_impl	(	const Element &	A,
		const InvariantsType &	A_invariants,
		const Element &	B,
		const InvariantsType &	B_invariants
	)		const

protectedinherited

Orders orbit prototypes, breaking invariants_compare ties.

Returns 'true' to indicate A < B
Equivalence is indicated by
!compare(A,B) && !compare(B,A)

Implementation:

First, check invariants_compare
Break ties with, compare(A, B)

Definition at line 265 of file SymCompare.hh.

◆ inter_orbit_equal()

template<typename Base >

bool CASM::SymCompare< Base >::inter_orbit_equal	(	const Element &	A,
		const InvariantsType &	A_invariants,
		const Element &	B,
		const InvariantsType &	B_invariants
	)		const

inherited

Check equivalence of prototypes in different orbit.

Returns: !inter_orbit_compare(A,B) && !inter_orbit_compare(B,A)

Assumes elements are in canonical form

Definition at line 235 of file SymCompare.hh.

◆ invariants_compare()

template<typename Base >

bool CASM::SymCompare< Base >::invariants_compare	(	const InvariantsType &	A,
		const InvariantsType &	B
	)		const

inherited

Defines an order for orbits that have different invariants.

Defines an order for elements that have different invariants.

Returns 'true' to indicate A < B
Equivalence is indicated by
!invariants_compare(A,B) &&

!invariants_compare(B,A)

CASM::SymCompare::invariants_compare
bool invariants_compare(const InvariantsType &A, const InvariantsType &B) const
Defines an order for orbits that have different invariants.
Definition: SymCompare.hh:201
Assumes elements are 'prepared' before being compared

Definition at line 201 of file SymCompare.hh.

◆ invariants_compare_impl()

bool CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::invariants_compare_impl	(	const InvariantsType &	A,
		const InvariantsType &	B
	)		const

protectedinherited

Orders 'prepared' elements in the same orbit.

Returns 'true' to indicate A < B
Equivalence is indicated by
!compare(A,B) && !compare(B,A)
Assumes elements are 'prepared' before being compared Implementation:
First compares by number of sites in cluster
Then compare all displacements, from longest to shortest

Definition at line 96 of file ClusterSymCompare_impl.hh.

◆ invariants_equal()

template<typename Base >

bool CASM::SymCompare< Base >::invariants_equal	(	const InvariantsType &	A,
		const InvariantsType &	B
	)		const

inherited

Check equivalence of invariants.

Returns: !invariants_compare(A,B) && !invariants_compare(B,A)

Definition at line 210 of file SymCompare.hh.

◆ make_invariants()

template<typename Base >

SymCompare< Base >::InvariantsType CASM::SymCompare< Base >::make_invariants ( const Element & element ) const

inherited

Make orbit invariants from one element in the orbit.

Get orbit invariants from one element in the orbit.

Definition at line 189 of file SymCompare.hh.

◆ make_invariants_impl()

ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::InvariantsType CASM::ClusterSymCompare< SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > > >::make_invariants_impl ( const ClusterType & obj ) const

protectedinherited

Make orbit invariants from one element in the orbit.

Definition at line 93 of file ClusterSymCompare_impl.hh.

◆ prepare()

template<typename Base >

SymCompare< Base >::Element CASM::SymCompare< Base >::prepare ( Element obj ) const

inherited

Prepare an element for comparison via representation_prepare(), followed by spatial_prepare()

Definition at line 163 of file SymCompare.hh.

◆ prim()

template<typename Element >

const PrimType& CASM::ScelPeriodicSymCompare< Element >::prim ( ) const

inline

Definition at line 296 of file ClusterSymCompare.hh.

◆ representation_prepare()

template<typename Base >

SymCompare< Base >::Element CASM::SymCompare< Base >::representation_prepare ( Element obj ) const

inherited

Prepare an element for comparison via transformation of its internal representation.

For instance, sort sites of a cluster so comparison may be performed more efficiently

Definition at line 154 of file SymCompare.hh.

◆ representation_prepare_impl()

template<typename Element >

Element CASM::ScelPeriodicSymCompare< Element >::representation_prepare_impl ( Element obj ) const

private

Prepare an element for comparison via transformation of its internal representation.

Prepare an element for comparison.

Returns sorted
Sorts UnitCellCoord

Definition at line 201 of file ClusterSymCompare_impl.hh.

◆ spatial_prepare()

template<typename Base >

SymCompare< Base >::Element CASM::SymCompare< Base >::spatial_prepare ( Element obj ) const

inherited

Prepare an element for comparison via an isometric affine transformation.

For instance, translate a cluster so comparison may be performed more efficiently.
The transformation that is applied is stored and available as spatial_transform
The spatial_transform is also included in the symmetry operations stored in the Orbit equivalence_map (i.e. equivalence_map_element = spatial_transform * generating_group_op)
Returns pair such that pair.first = apply_sym(pair.second, obj)

Definition at line 142 of file SymCompare.hh.

◆ spatial_prepare_impl()

template<typename Element >

Element CASM::ScelPeriodicSymCompare< Element >::spatial_prepare_impl ( Element obj ) const

private

Prepare an element for comparison via an isometric affine transformation.

Prepare an element for comparison.

Applies superlattice translation such that first site of cluster is within supercell
translates so that obj[0] is within the supercell

Definition at line 176 of file ClusterSymCompare_impl.hh.

◆ spatial_transform()

template<typename Base >

SymOp const & CASM::SymCompare< Base >::spatial_transform

inherited

Access spatial transform that was used during most recent spatial preparation of an element.

Definition at line 252 of file SymCompare.hh.

◆ spatial_transform_impl()

template<typename Element >

SymOp const & CASM::ScelPeriodicSymCompare< Element >::spatial_transform_impl

private

Access spatial transform that was used during most recent spatial preparation of an element.

Definition at line 193 of file ClusterSymCompare_impl.hh.

◆ tol()

template<typename Element >

double CASM::ScelPeriodicSymCompare< Element >::tol ( ) const

inline

Return tolerance.

Definition at line 302 of file ClusterSymCompare.hh.

◆ transf_mat()

template<typename Element >

transf_mat_type const& CASM::ScelPeriodicSymCompare< Element >::transf_mat ( ) const

inline

Prim to supercell transformation matrix.

Definition at line 299 of file ClusterSymCompare.hh.

Member Data Documentation

◆ Base

template<typename Element >

friend CASM::ScelPeriodicSymCompare< Element >::Base

private

Definition at line 309 of file ClusterSymCompare.hh.

◆ m_bring_within_f

template<typename Element >

xtal::IntegralCoordinateWithin_f CASM::ScelPeriodicSymCompare< Element >::m_bring_within_f

private

Bring UnitCellCoord within the supercell.

Definition at line 337 of file ClusterSymCompare.hh.

◆ m_prim

template<typename Element >

PrimType_ptr CASM::ScelPeriodicSymCompare< Element >::m_prim

private

Pointer to the primitive structure, necessary to apply symmetry to the Element

Definition at line 331 of file ClusterSymCompare.hh.

◆ m_spatial_transform

template<typename Element >

SymOp CASM::ScelPeriodicSymCompare< Element >::m_spatial_transform

mutableprivate

Spatial transform that reproduces most recent application of SymCompare::spatial_prepare()

Default SymOp constructor initializes to identity

Definition at line 344 of file ClusterSymCompare.hh.

◆ m_tol

template<typename Element >

double CASM::ScelPeriodicSymCompare< Element >::m_tol

private

Definition at line 339 of file ClusterSymCompare.hh.

◆ m_transf_mat

template<typename Element >

transf_mat_type CASM::ScelPeriodicSymCompare< Element >::m_transf_mat

private

Prim to supercell transformation matrix.

Definition at line 334 of file ClusterSymCompare.hh.

◆ SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > >

template<typename Element >

friend CASM::ScelPeriodicSymCompare< Element >::SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > >

private

Definition at line 310 of file ClusterSymCompare.hh.

◆ traits< ScelPeriodicSymCompare< Element > >

template<typename Element >

friend CASM::ScelPeriodicSymCompare< Element >::traits< ScelPeriodicSymCompare< Element > >

private

Definition at line 308 of file ClusterSymCompare.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clusterography/ClusterSymCompare.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clusterography/ClusterSymCompare_impl.hh

Detailed Description

template<typename Element> class CASM::ScelPeriodicSymCompare< Element >

Public Types

Public Member Functions

Protected Member Functions

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ Base

◆ ClusterType

◆ Element

◆ InvariantsType

◆ MostDerived

◆ PrimType

◆ PrimType_ptr

◆ transf_mat_type

Constructor & Destructor Documentation

◆ ScelPeriodicSymCompare()

Member Function Documentation

◆ canonical_transform()

◆ canonical_transform_impl()

◆ compare()

◆ compare_impl()

◆ copy_apply() [1/2]

◆ copy_apply() [2/2]

◆ copy_apply_impl()

◆ equal()

◆ inter_orbit_compare()

◆ inter_orbit_compare_impl()

◆ inter_orbit_equal()

◆ invariants_compare()

◆ invariants_compare_impl()

◆ invariants_equal()

◆ make_invariants()

◆ make_invariants_impl()

◆ prepare()

◆ prim()

◆ representation_prepare()

◆ representation_prepare_impl()

◆ spatial_prepare()

◆ spatial_prepare_impl()

◆ spatial_transform()

◆ spatial_transform_impl()

◆ tol()

◆ transf_mat()

Member Data Documentation

◆ Base

◆ m_bring_within_f

◆ m_prim

◆ m_spatial_transform

◆ m_tol

◆ m_transf_mat

◆ SymCompare< CRTPBase< ScelPeriodicSymCompare< Element > > >

◆ traits< ScelPeriodicSymCompare< Element > >

template<typename Element>
class CASM::ScelPeriodicSymCompare< Element >