CASM::ScelCanonicalGenerator< _ElementType > Class Template Reference

#include <ScelOrbitGeneration.hh>

Detailed Description

template<typename _ElementType>
class CASM::ScelCanonicalGenerator< _ElementType >

Functor to find the canonical generating element for an orbit in a Supercell.

• Uses Supercell permute group and crystallography_tol

Definition at line 27 of file ScelOrbitGeneration.hh.

Public Types
typedef _ElementType	Element
typedef ScelPeriodicSymCompare< Element >	SymCompareType
typedef Orbit< SymCompareType >	OrbitType

Public Member Functions
	ScelCanonicalGenerator (const Supercell &_scel)
const Supercell &	supercell () const
const SymCompareType &	sym_compare () const
Element	operator() (const Element &e) const
	Applies symmetry to return an equivalent Element in a canonical form. More...
template<typename PermuteIteratorIt >
Element	operator() (const Element &e, PermuteIteratorIt begin, PermuteIteratorIt end) const
	Applies symmetry to return an equivalent Element in a canonical form. More...
PermuteIterator	to_canonical () const
	After using call operator, this can be checked. More...
PermuteIterator	from_canonical () const
	After using call operator, this can be checked. More...

Private Attributes
const Supercell *	m_scel
SymCompareType	m_sym_compare
PermuteIterator	m_to_canonical

Member Typedef Documentation

Element

template<typename _ElementType >

typedef _ElementType CASM::ScelCanonicalGenerator< _ElementType >::Element

Definition at line 29 of file ScelOrbitGeneration.hh.

OrbitType

template<typename _ElementType >

typedef Orbit<SymCompareType> CASM::ScelCanonicalGenerator< _ElementType >::OrbitType

Definition at line 31 of file ScelOrbitGeneration.hh.

SymCompareType

template<typename _ElementType >

typedef ScelPeriodicSymCompare<Element> CASM::ScelCanonicalGenerator< _ElementType >::SymCompareType

Definition at line 30 of file ScelOrbitGeneration.hh.

Constructor & Destructor Documentation

ScelCanonicalGenerator()

template<typename _ElementType >

CASM::ScelCanonicalGenerator< _ElementType >::ScelCanonicalGenerator

(

const Supercell &

_scel

)

Definition at line 12 of file ScelOrbitGeneration_impl.hh.

Member Function Documentation

from_canonical()

template<typename _ElementType >

PermuteIterator CASM::ScelCanonicalGenerator< _ElementType >::from_canonical

After using call operator, this can be checked.

Definition at line 83 of file ScelOrbitGeneration_impl.hh.

operator()() [1/2]

template<typename _ElementType >

ScelCanonicalGenerator< _ElementType >::Element CASM::ScelCanonicalGenerator< _ElementType >::operator()

(

const Element &

e

)

const

Applies symmetry to return an equivalent Element in a canonical form.

• Use [supercell().permute_begin(), supercell().permute_end()) to canonicalize
• Use [supercell().sym_info().permute_begin(), supercell().sym_info().permute_end()) to canonicalize

Definition at line 35 of file ScelOrbitGeneration_impl.hh.

operator()() [2/2]

template<typename _ElementType >

template<typename PermuteIteratorIt >

ScelCanonicalGenerator< _ElementType >::Element CASM::ScelCanonicalGenerator< _ElementType >::operator()	(	const Element &	e,
		PermuteIteratorIt	begin,
		PermuteIteratorIt	end
	)		const

Applies symmetry to return an equivalent Element in a canonical form.

• For use with a container of PermuteIterator
• Use [begin, end) to canonicalize

Definition at line 58 of file ScelOrbitGeneration_impl.hh.

supercell()

template<typename _ElementType >

const Supercell & CASM::ScelCanonicalGenerator< _ElementType >::supercell

Definition at line 19 of file ScelOrbitGeneration_impl.hh.

sym_compare()

template<typename _ElementType >

const ScelCanonicalGenerator< _ElementType >::SymCompareType & CASM::ScelCanonicalGenerator< _ElementType >::sym_compare

Definition at line 25 of file ScelOrbitGeneration_impl.hh.

to_canonical()

template<typename _ElementType >

PermuteIterator CASM::ScelCanonicalGenerator< _ElementType >::to_canonical

After using call operator, this can be checked.

Definition at line 77 of file ScelOrbitGeneration_impl.hh.

Member Data Documentation

m_scel

template<typename _ElementType >

const Supercell* CASM::ScelCanonicalGenerator< _ElementType >::m_scel

private

Definition at line 62 of file ScelOrbitGeneration.hh.

m_sym_compare

template<typename _ElementType >

SymCompareType CASM::ScelCanonicalGenerator< _ElementType >::m_sym_compare

private

Definition at line 63 of file ScelOrbitGeneration.hh.

m_to_canonical

template<typename _ElementType >

PermuteIterator CASM::ScelCanonicalGenerator< _ElementType >::m_to_canonical

mutableprivate

Definition at line 64 of file ScelOrbitGeneration.hh.

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

• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ScelOrbitGeneration.hh
• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ScelOrbitGeneration_impl.hh