#include <IntegralCluster.hh>

Inheritance diagram for CASM::IntegralCluster:

Detailed Description

Definition at line 37 of file IntegralCluster.hh.

Public Types
typedef Structure	PrimType

typedef xtal::Translatable< GenericCluster< CRTPBase< IntegralCluster > > >	Base

typedef Base::MostDerived	MostDerived

typedef traits< MostDerived >::Element	Element

typedef Index	size_type

typedef std::vector< Element >::value_type	value_type

typedef std::vector< Element >::iterator	iterator

typedef std::vector< Element >::const_iterator	const_iterator

Public Member Functions
	IntegralCluster (PrimType const &prim)

template<typename Iterator >
	IntegralCluster (PrimType const &prim, Iterator begin, Iterator end)

const PrimType &	prim () const

std::vector< Element > &	elements ()
	Access vector of elements. More...

const std::vector< Element > &	elements () const
	const Access vector of elements More...

xtal::Coordinate	coordinate (size_type i) const
	Return the coordinate corresponding to element(i) More...

IntegralCluster &	operator+= (xtal::UnitCell trans)
	Translate the cluster by a UnitCell translation. More...

MostDerived &	operator-= (UnitCell frac)

MostDerived	operator+ (UnitCell frac) const

MostDerived	operator- (UnitCell frac) const

iterator	begin ()
	Iterator to first element in the cluster. More...

const_iterator	begin () const
	Iterator to first element in the cluster. More...

iterator	end ()
	Iterator to the past-the-last element in the cluster. More...

const_iterator	end () const
	Iterator to the past-the-last element in the cluster. More...

const_iterator	cbegin () const
	Iterator to first element in the cluster. More...

const_iterator	cend () const
	Iterator to the past-the-last element in the cluster. More...

size_type	size () const
	Number of elements in the cluster. More...

value_type &	operator[] (size_type index)
	Access an element in the cluster by index. More...

value_type const &	operator[] (size_type index) const
	Access an element in the cluster by index. More...

value_type &	element (size_type index)
	Access an element in the cluster by index. More...

value_type const &	element (size_type index) const
	Access a UnitCellCoord in the cluster by index. More...

MostDerived &	sort ()

MostDerived	sorted () const

bool	is_sorted () const

Permutation	sort_permutation () const

bool	operator< (MostDerived const &B) const

bool	operator> (const MostDerived &B) const

bool	operator<= (const MostDerived &B) const

bool	operator>= (const MostDerived &B) const

bool	operator== (const MostDerived &B) const

bool	operator!= (const MostDerived &B) const

Protected Member Functions
MostDerived &	sort_impl ()

bool	is_sorted_impl () const

Permutation	sort_permutation_impl () const

bool	compare_impl (MostDerived const &B) const

bool	eq_impl (const MostDerived &B) const

bool	ne_impl (const MostDerived &B) const

Protected Attributes
friend	GenericCluster< CRTPBase< IntegralCluster > >

Private Attributes
std::vector< xtal::UnitCellCoord >	m_element

const PrimType *	m_prim_ptr

Related Functions
(Note that these are not member functions.)
template<typename OrbitOutputIterator >
OrbitOutputIterator	make_prim_periodic_asymmetric_unit (std::shared_ptr< Structure const > prim_ptr, SiteFilterFunction const &site_filter, double xtal_tol, OrbitOutputIterator result, std::ostream &status)
	Generate the prim periodic asymmetric unit. More...

template<typename OrbitOutputIterator >
OrbitOutputIterator	make_prim_periodic_orbits (std::shared_ptr< Structure const > prim_ptr, std::vector< double > const &max_length, std::vector< IntegralClusterOrbitGenerator > const &custom_generators, SiteFilterFunction const &site_filter, double xtal_tol, OrbitOutputIterator result, std::ostream &status)
	Generate Orbit<IntegralCluster> by specifying max cluster length for each branch. More...

template<typename OrbitType , typename OrbitOutputIterator >
OrbitOutputIterator	make_asymmetric_unit (const OrbitBranchSpecs< OrbitType > &specs, OrbitOutputIterator result, std::ostream &status)
	Generate the asymmetric unit, using OrbitBranchSpecs. More...

template<typename OrbitOutputIterator >
OrbitOutputIterator	make_prim_periodic_asymmetric_unit (std::shared_ptr< Structure const > prim_ptr, SiteFilterFunction const &site_filter, double xtal_tol, OrbitOutputIterator result, std::ostream &status)
	Generate the prim periodic asymmetric unit. More...

template<typename OrbitOutputIterator >
OrbitOutputIterator	make_prim_periodic_orbits (std::shared_ptr< Structure const > prim_ptr, std::vector< double > const &max_length, std::vector< IntegralClusterOrbitGenerator > const &custom_generators, SiteFilterFunction const &site_filter, double xtal_tol, OrbitOutputIterator result, std::ostream &status)
	Generate Orbit<IntegralCluster> by specifying max cluster length for each branch. More...

Member Typedef Documentation

◆ Base

typedef xtal::Translatable<GenericCluster<CRTPBase<IntegralCluster> > > CASM::IntegralCluster::Base

Definition at line 41 of file IntegralCluster.hh.

◆ const_iterator

template<typename Base >

typedef std::vector<Element>::const_iterator CASM::GenericCluster< Base >::const_iterator

inherited

Definition at line 57 of file GenericCluster.hh.

◆ Element

template<typename Base >

typedef traits<MostDerived>::Element CASM::GenericCluster< Base >::Element

inherited

Definition at line 52 of file GenericCluster.hh.

◆ iterator

template<typename Base >

typedef std::vector<Element>::iterator CASM::GenericCluster< Base >::iterator

inherited

Definition at line 56 of file GenericCluster.hh.

◆ MostDerived

typedef Base::MostDerived CASM::xtal::Translatable< GenericCluster< CRTPBase< IntegralCluster > > >::MostDerived

inherited

Definition at line 98 of file UnitCellCoord.hh.

◆ PrimType

typedef Structure CASM::IntegralCluster::PrimType

Definition at line 40 of file IntegralCluster.hh.

◆ size_type

template<typename Base >

typedef Index CASM::GenericCluster< Base >::size_type

inherited

Definition at line 53 of file GenericCluster.hh.

◆ value_type

template<typename Base >

typedef std::vector<Element>::value_type CASM::GenericCluster< Base >::value_type

inherited

Definition at line 55 of file GenericCluster.hh.

Constructor & Destructor Documentation

◆ IntegralCluster() [1/2]

CASM::IntegralCluster::IntegralCluster ( PrimType const & prim )

Definition at line 8 of file IntegralCluster.cc.

◆ IntegralCluster() [2/2]

template<typename Iterator >

CASM::IntegralCluster::IntegralCluster	(	PrimType const &	prim,
		Iterator	begin,
		Iterator	end
	)

Definition at line 73 of file IntegralCluster.hh.

Member Function Documentation

◆ begin() [1/2]

template<typename Base >

iterator CASM::GenericCluster< Base >::begin ( )

inlineinherited

Iterator to first element in the cluster.

Definition at line 60 of file GenericCluster.hh.

◆ begin() [2/2]

template<typename Base >

const_iterator CASM::GenericCluster< Base >::begin ( ) const

inlineinherited

Iterator to first element in the cluster.

Definition at line 63 of file GenericCluster.hh.

◆ cbegin()

template<typename Base >

const_iterator CASM::GenericCluster< Base >::cbegin ( ) const

inlineinherited

Iterator to first element in the cluster.

Definition at line 72 of file GenericCluster.hh.

◆ cend()

template<typename Base >

const_iterator CASM::GenericCluster< Base >::cend ( ) const

inlineinherited

Iterator to the past-the-last element in the cluster.

Definition at line 75 of file GenericCluster.hh.

◆ compare_impl()

template<typename Base >

bool CASM::GenericCluster< Base >::compare_impl ( MostDerived const & B ) const

inlineprotectedinherited

Definition at line 135 of file GenericCluster.hh.

◆ coordinate()

xtal::Coordinate CASM::IntegralCluster::coordinate ( size_type i ) const

Return the coordinate corresponding to element(i)

Definition at line 25 of file IntegralCluster.cc.

◆ element() [1/2]

template<typename Base >

value_type& CASM::GenericCluster< Base >::element ( size_type index )

inlineinherited

Access an element in the cluster by index.

Definition at line 89 of file GenericCluster.hh.

◆ element() [2/2]

template<typename Base >

value_type const& CASM::GenericCluster< Base >::element ( size_type index ) const

inlineinherited

Access a UnitCellCoord in the cluster by index.

Definition at line 92 of file GenericCluster.hh.

◆ elements() [1/2]

std::vector< xtal::UnitCellCoord > & CASM::IntegralCluster::elements ( )

Access vector of elements.

Definition at line 15 of file IntegralCluster.cc.

◆ elements() [2/2]

const std::vector< xtal::UnitCellCoord > & CASM::IntegralCluster::elements ( ) const

const Access vector of elements

Definition at line 20 of file IntegralCluster.cc.

◆ end() [1/2]

template<typename Base >

iterator CASM::GenericCluster< Base >::end ( )

inlineinherited

Iterator to the past-the-last element in the cluster.

Definition at line 66 of file GenericCluster.hh.

◆ end() [2/2]

template<typename Base >

const_iterator CASM::GenericCluster< Base >::end ( ) const

inlineinherited

Iterator to the past-the-last element in the cluster.

Definition at line 69 of file GenericCluster.hh.

◆ eq_impl()

template<typename Base >

bool notstd::Comparisons< Base >::eq_impl ( const MostDerived & B ) const

inlineprotectedinherited

Definition at line 40 of file Comparisons.hh.

◆ is_sorted()

template<typename Base >

bool CASM::GenericCluster< Base >::is_sorted ( ) const

inlineinherited

Definition at line 103 of file GenericCluster.hh.

◆ is_sorted_impl()

template<typename Base >

bool CASM::GenericCluster< Base >::is_sorted_impl ( ) const

inlineprotectedinherited

Definition at line 122 of file GenericCluster.hh.

◆ ne_impl()

template<typename Base >

bool notstd::Comparisons< Base >::ne_impl ( const MostDerived & B ) const

inlineprotectedinherited

Definition at line 44 of file Comparisons.hh.

◆ operator!=()

template<typename Base >

bool notstd::Comparisons< Base >::operator!= ( const MostDerived & B ) const

inlineinherited

Definition at line 37 of file Comparisons.hh.

◆ operator+()

MostDerived CASM::xtal::Translatable< GenericCluster< CRTPBase< IntegralCluster > > >::operator+ ( UnitCell frac ) const

inlineinherited

Definition at line 103 of file UnitCellCoord.hh.

◆ operator+=()

IntegralCluster & CASM::IntegralCluster::operator+= ( xtal::UnitCell trans )

Translate the cluster by a UnitCell translation.

Definition at line 30 of file IntegralCluster.cc.

◆ operator-()

MostDerived CASM::xtal::Translatable< GenericCluster< CRTPBase< IntegralCluster > > >::operator- ( UnitCell frac ) const

inlineinherited

Definition at line 108 of file UnitCellCoord.hh.

◆ operator-=()

MostDerived& CASM::xtal::Translatable< GenericCluster< CRTPBase< IntegralCluster > > >::operator-= ( UnitCell frac )

inlineinherited

Definition at line 101 of file UnitCellCoord.hh.

◆ operator<()

template<typename Base >

bool CASM::GenericCluster< Base >::operator< ( MostDerived const & B ) const

inlineinherited

Definition at line 109 of file GenericCluster.hh.

◆ operator<=()

template<typename Base >

bool notstd::Comparisons< Base >::operator<= ( const MostDerived & B ) const

inlineinherited

Definition at line 31 of file Comparisons.hh.

◆ operator==()

template<typename Base >

bool notstd::Comparisons< Base >::operator== ( const MostDerived & B ) const

inlineinherited

Definition at line 35 of file Comparisons.hh.

◆ operator>()

template<typename Base >

bool notstd::Comparisons< Base >::operator> ( const MostDerived & B ) const

inlineinherited

Definition at line 29 of file Comparisons.hh.

◆ operator>=()

template<typename Base >

bool notstd::Comparisons< Base >::operator>= ( const MostDerived & B ) const

inlineinherited

Definition at line 33 of file Comparisons.hh.

◆ operator[]() [1/2]

template<typename Base >

value_type& CASM::GenericCluster< Base >::operator[] ( size_type index )

inlineinherited

Access an element in the cluster by index.

Definition at line 81 of file GenericCluster.hh.

◆ operator[]() [2/2]

template<typename Base >

value_type const& CASM::GenericCluster< Base >::operator[] ( size_type index ) const

inlineinherited

Access an element in the cluster by index.

Definition at line 84 of file GenericCluster.hh.

◆ prim()

IntegralCluster::PrimType const & CASM::IntegralCluster::prim ( ) const

Definition at line 10 of file IntegralCluster.cc.

◆ size()

template<typename Base >

size_type CASM::GenericCluster< Base >::size ( ) const

inlineinherited

Number of elements in the cluster.

Definition at line 78 of file GenericCluster.hh.

◆ sort()

template<typename Base >

MostDerived& CASM::GenericCluster< Base >::sort ( )

inlineinherited

Definition at line 96 of file GenericCluster.hh.

◆ sort_impl()

template<typename Base >

MostDerived& CASM::GenericCluster< Base >::sort_impl ( )

inlineprotectedinherited

Definition at line 117 of file GenericCluster.hh.

◆ sort_permutation()

template<typename Base >

Permutation CASM::GenericCluster< Base >::sort_permutation ( ) const

inlineinherited

Definition at line 105 of file GenericCluster.hh.

◆ sort_permutation_impl()

template<typename Base >

Permutation CASM::GenericCluster< Base >::sort_permutation_impl ( ) const

inlineprotectedinherited

Definition at line 124 of file GenericCluster.hh.

◆ sorted()

template<typename Base >

MostDerived CASM::GenericCluster< Base >::sorted ( ) const

inlineinherited

Definition at line 98 of file GenericCluster.hh.

Friends And Related Function Documentation

◆ make_asymmetric_unit()

template<typename OrbitType , typename OrbitOutputIterator >

OrbitOutputIterator make_asymmetric_unit	(	const OrbitBranchSpecs< OrbitType > &	specs,
		OrbitOutputIterator	result,
		std::ostream &	status
	)

Parameters

specs	OrbitBranchSpecs for the asymmetric unit
result	An output iterator for orbits of IntegralCluster

Definition at line 427 of file ClusterOrbits_impl.hh.

◆ make_prim_periodic_asymmetric_unit() [1/2]

template<typename OrbitOutputIterator >

OrbitOutputIterator make_prim_periodic_asymmetric_unit	(	std::shared_ptr< Structure const >	prim_ptr,
		SiteFilterFunction const &	site_filter,
		double	xtal_tol,
		OrbitOutputIterator	result,
		std::ostream &	status
	)

Parameters

prim	A PrimType
site_filter	A filter function that returns true for Site that should be considered for the neighborhood (i.e. to check the number of components)
xtal_tol	Crystallography tolerance
result	An output iterator for orbits of IntegralCluster
status	Stream for status messages

Uses prim.factor_group as the generating group
Uses PrimPeriodicSymCompare<IntegralCluster>(xtal_tol) for cluster equivalence
Figures out candidate_sites from max_length and site_filter input to create OrbitBranchSpecs and calls make_orbits

◆ make_prim_periodic_asymmetric_unit() [2/2]

template<typename OrbitOutputIterator >

OrbitOutputIterator make_prim_periodic_asymmetric_unit	(	std::shared_ptr< Structure const >	prim_ptr,
		SiteFilterFunction const &	site_filter,
		double	xtal_tol,
		OrbitOutputIterator	result,
		std::ostream &	status
	)

Parameters

prim	A PrimType
site_filter	A filter function that returns true for Site that should be considered for the neighborhood (i.e. to check the number of components)
xtal_tol	Crystallography tolerance
result	An output iterator for orbits of IntegralCluster
status	Stream for status messages

Uses prim.factor_group as the generating group
Uses PrimPeriodicSymCompare<IntegralCluster>(xtal_tol) for cluster equivalence
Figures out candidate_sites from max_length and site_filter input to create OrbitBranchSpecs and calls make_orbits

Definition at line 584 of file ClusterOrbits_impl.hh.

◆ make_prim_periodic_orbits() [1/2]

template<typename OrbitOutputIterator >

OrbitOutputIterator make_prim_periodic_orbits	(	std::shared_ptr< Structure const >	prim_ptr,
		std::vector< double > const &	max_length,
		std::vector< IntegralClusterOrbitGenerator > const &	custom_generators,
		SiteFilterFunction const &	site_filter,
		double	xtal_tol,
		OrbitOutputIterator	result,
		std::ostream &	status
	)

Parameters

prim	Primitive structure
max_length	vector of max_length of pairs of cluster sites. Expects that max_length[b] is the max_length for orbit branch b. The values for the null cluster and point clusters are ignored.
custom_generators	A vector of custom orbit generating clusters
site_filter	A filter function that returns true for Site that should be considered for the neighborhood (i.e. to check the number of components)
xtal_tol	Crystallography tolerance
result	An output iterator for Orbit
status	Stream for status messages

Uses prim.factor_group as the generating group
Uses PrimPeriodicSymCompare<IntegralCluster>(xtal_tol) for cluster equivalence
Figures out candidate_sites from max_length and site_filter input to create OrbitBranchSpecs and calls make_orbits

◆ make_prim_periodic_orbits() [2/2]

template<typename OrbitOutputIterator >

OrbitOutputIterator make_prim_periodic_orbits	(	std::shared_ptr< Structure const >	prim_ptr,
		std::vector< double > const &	max_length,
		std::vector< IntegralClusterOrbitGenerator > const &	custom_generators,
		SiteFilterFunction const &	site_filter,
		double	xtal_tol,
		OrbitOutputIterator	result,
		std::ostream &	status
	)

Parameters

prim	Primitive structure
max_length	vector of max_length of pairs of cluster sites. Expects that max_length[b] is the max_length for orbit branch b. The values for the null cluster and point clusters are ignored.
custom_generators	A vector of custom orbit generating clusters
site_filter	A filter function that returns true for Site that should be considered for the neighborhood (i.e. to check the number of components)
xtal_tol	Crystallography tolerance
result	An output iterator for Orbit
status	Stream for status messages

Uses prim.factor_group as the generating group
Uses PrimPeriodicSymCompare<IntegralCluster>(xtal_tol) for cluster equivalence
Figures out candidate_sites from max_length and site_filter input to create OrbitBranchSpecs and calls make_orbits

Definition at line 633 of file ClusterOrbits_impl.hh.

Member Data Documentation

◆ GenericCluster< CRTPBase< IntegralCluster > >

friend CASM::IntegralCluster::GenericCluster< CRTPBase< IntegralCluster > >

protected

Definition at line 65 of file IntegralCluster.hh.

◆ m_element

std::vector<xtal::UnitCellCoord> CASM::IntegralCluster::m_element

private

Definition at line 68 of file IntegralCluster.hh.

◆ m_prim_ptr

const PrimType* CASM::IntegralCluster::m_prim_ptr

private

Definition at line 69 of file IntegralCluster.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clusterography/IntegralCluster.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clusterography/ClusterOrbits.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clusterography/ClusterOrbits_impl.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clusterography/IntegralCluster.cc

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Related Functions

Member Typedef Documentation

◆ Base

◆ const_iterator

◆ Element

◆ iterator

◆ MostDerived

◆ PrimType

◆ size_type

◆ value_type

Constructor & Destructor Documentation

◆ IntegralCluster() [1/2]

◆ IntegralCluster() [2/2]

Member Function Documentation

◆ begin() [1/2]

◆ begin() [2/2]

◆ cbegin()

◆ cend()

◆ compare_impl()

◆ coordinate()

◆ element() [1/2]

◆ element() [2/2]

◆ elements() [1/2]

◆ elements() [2/2]

◆ end() [1/2]

◆ end() [2/2]

◆ eq_impl()

◆ is_sorted()

◆ is_sorted_impl()

◆ ne_impl()

◆ operator!=()

◆ operator+()

◆ operator+=()

◆ operator-()

◆ operator-=()

◆ operator<()

◆ operator<=()

◆ operator==()

◆ operator>()

◆ operator>=()

◆ operator[]() [1/2]

◆ operator[]() [2/2]

◆ prim()

◆ size()

◆ sort()

◆ sort_impl()

◆ sort_permutation()

◆ sort_permutation_impl()

◆ sorted()

Friends And Related Function Documentation

◆ make_asymmetric_unit()

◆ make_prim_periodic_asymmetric_unit() [1/2]

◆ make_prim_periodic_asymmetric_unit() [2/2]

◆ make_prim_periodic_orbits() [1/2]

◆ make_prim_periodic_orbits() [2/2]

Member Data Documentation

◆ GenericCluster< CRTPBase< IntegralCluster > >

◆ m_element

◆ m_prim_ptr