occ::crystal::DimerMappingTable Class Reference

Maps and manages symmetry relationships between dimers in a crystal. More...

#include <dimer_mapping_table.h>

Public Member Functions
DimerIndex	symmetry_unique_dimer (const DimerIndex &dimer) const
	Finds the symmetry-unique representative for a given dimer.
std::vector< DimerIndex >	symmetry_related_dimers (const DimerIndex &dimer) const
	Gets all symmetry-related forms of a given dimer.
const auto &	unique_dimers () const
	Gets all unique dimers (unique up to translation)
const auto &	symmetry_unique_dimers () const
	Gets all symmetry-unique dimers (including crystal symmetry)
const auto &	symmetry_unique_dimer_map () const
std::pair< Vec3, Vec3 >	dimer_positions (const core::Dimer &) const
	Gets a pair of positions for the given dimer (fractional)
DimerIndex	dimer_index (const core::Dimer &) const
	Gets the dimer index for the given dimer.
DimerIndex	dimer_index (const Vec3 &, const Vec3 &) const
	Gets the dimer index for the given dimer specified by positions.
DimerIndex	canonical_dimer_index (const DimerIndex &) const
	Gets the Normalized dimer index (a,b sorted and starting from 000 cell)

Static Public Member Functions
static DimerMappingTable	build_dimer_table (const Crystal &crystal, const CrystalDimers &dimers, bool consider_inversion)
	Constructs a dimer mapping table for a crystal structure.
static DimerIndex	normalized_dimer_index (const DimerIndex &)
	Gets the Normalized dimer index (starting from 000 cell)

Detailed Description

Maps and manages symmetry relationships between dimers in a crystal.

DimerMappingTable provides functionality to analyze and track symmetry relationships between dimers in a crystal structure, including mapping between unique and symmetry-related dimers.

Member Function Documentation

build_dimer_table()

static DimerMappingTable occ::crystal::DimerMappingTable::build_dimer_table ( const Crystal &  crystal, const CrystalDimers &  dimers, bool  consider_inversion  )

static

Constructs a dimer mapping table for a crystal structure.

Parameters

crystal	The crystal structure to analyze
dimers	The set of crystal dimers to process
consider_inversion	Whether to include inversion symmetry

Returns

A new DimerMappingTable instance

canonical_dimer_index()

DimerIndex occ::crystal::DimerMappingTable::canonical_dimer_index

(

const DimerIndex &

)

const

Gets the Normalized dimer index (a,b sorted and starting from 000 cell)

Parameters

The	DimerIndex to canonicalize

Returns

DimerIndex representing the provided dimer

dimer_index() [1/2]

DimerIndex occ::crystal::DimerMappingTable::dimer_index

(

const core::Dimer &

)

const

Gets the dimer index for the given dimer.

Parameters

the	dimer object in question

Returns

DimerIndex representing the provided dimer

dimer_index() [2/2]

DimerIndex occ::crystal::DimerMappingTable::dimer_index	(	const Vec3 &	,
		const Vec3 &
	)		const

Gets the dimer index for the given dimer specified by positions.

Parameters

The	two positions of dimer end points (fractional)

Returns

DimerIndex representing the provided dimer

dimer_positions()

std::pair< Vec3, Vec3 > occ::crystal::DimerMappingTable::dimer_positions

(

const core::Dimer &

)

const

Gets a pair of positions for the given dimer (fractional)

Parameters

the	dimer object in question

Returns

pair of fractional coordinates for each half of the dimer

normalized_dimer_index()

static DimerIndex occ::crystal::DimerMappingTable::normalized_dimer_index ( const DimerIndex &  )

static

Gets the Normalized dimer index (starting from 000 cell)

Parameters

The	DimerIndex to normalize

Returns

DimerIndex representing the provided dimer

symmetry_related_dimers()

std::vector< DimerIndex > occ::crystal::DimerMappingTable::symmetry_related_dimers

(

const DimerIndex &

dimer

)

const

Gets all symmetry-related forms of a given dimer.

Parameters

dimer

The dimer index to analyze

Returns

Vector of symmetry-related dimer indices

symmetry_unique_dimer()

DimerIndex occ::crystal::DimerMappingTable::symmetry_unique_dimer

(

const DimerIndex &

dimer

)

const

Finds the symmetry-unique representative for a given dimer.

Parameters

dimer

The dimer index to analyze

Returns

DimerIndex representing the symmetry-unique form

symmetry_unique_dimer_map()

const auto & occ::crystal::DimerMappingTable::symmetry_unique_dimer_map ( ) const

inline

symmetry_unique_dimers()

const auto & occ::crystal::DimerMappingTable::symmetry_unique_dimers ( ) const

inline

Gets all symmetry-unique dimers (including crystal symmetry)

Returns

Vector of symmetry-unique dimer indices

unique_dimers()

const auto & occ::crystal::DimerMappingTable::unique_dimers ( ) const

inline

Gets all unique dimers (unique up to translation)

Returns

Vector of unique dimer indices

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

• /home/runner/work/occ/occ/include/occ/crystal/dimer_mapping_table.h