#include <OccupationDoFTraits.hh>

Inheritance diagram for CASM::DoF_impl::OccupationDoFTraits:

Detailed Description

Definition at line 108 of file OccupationDoFTraits.hh.

Public Types
using	BasicTraits = DoF::BasicTraits

Public Member Functions
	OccupationDoFTraits ()

std::string	site_basis_description (BasisSet site_bset, Site site, Index site_ix) const override

std::vector< std::unique_ptr< FunctionVisitor > >	site_function_visitors (std::string const &nlist_specifier) const override

std::vector< std::unique_ptr< FunctionVisitor > >	clust_function_visitors () const override

std::vector< DoFType::ParamAllocation >	param_pack_allocation (Structure const &_prim, std::vector< BasisSet > const &_bases) const override

std::string	clexulator_constructor_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_point_prepare_string (Structure const &_prim, std::map< UnitCellCoord, std::set< UnitCellCoord >> const &_nhood, PrimNeighborList &_nlist, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_global_prepare_string (Structure const &_prim, std::map< UnitCellCoord, std::set< UnitCellCoord >> const &_nhood, PrimNeighborList &_nlist, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_member_declarations_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_private_method_declarations_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_public_method_declarations_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_private_method_definitions_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::string	clexulator_public_method_definitions_string (Structure const &_prim, std::vector< BasisSet > const &site_bases, std::string const &indent) const override

std::vector< BasisSet >	construct_site_bases (Structure const &_prim, std::vector< Orbit< PrimPeriodicSymCompare< IntegralCluster >>> &_asym_unit, BasisFunctionSpecs const &_basis_function_specs) const override
	Construct the site basis (if DOF_MODE is LOCAL) for a DoF, given its site. More...

void	parse_dof_specs (InputParser< BasisFunctionSpecs > &parser, Structure const &prim) const override
	Parse DoF-specific basis function specs & validate. More...

void	dof_specs_to_json (BasisFunctionSpecs const &basis_function_specs, jsonParser &json, Structure const &prim) const override
	Output DoF-specific basis function specs to json. More...

AnisoValTraits const &	val_traits () const

std::string const &	name () const

std::string	site_basis_name () const

bool	requires_site_basis () const

virtual std::pair< Eigen::MatrixXd, std::set< std::string > >	find_values (std::map< std::string, Eigen::MatrixXd > const &values) const
	Retrieve the standard values for a DoF from dictionary of properties from properties.calc.json Returns matrix with standard values, and names of properties that were used to construct the matrix. More...

virtual std::vector< BasisSet >	construct_site_bases (Structure const &_prim, std::vector< Orbit< PrimPeriodicSymCompare< IntegralCluster > > > &_asym_unit, BasisFunctionSpecs const &_basis_function_specs) const =0
	Construct the site basis (if DOF_MODE is LOCAL) for a DoF, given its site. More...

virtual void	from_json (DoFSet &_in, jsonParser const &_json) const
	Populate. More...

virtual void	to_json (DoFSet const &_out, jsonParser &_json) const
	Output. More...

virtual void	apply_dof (ConfigDoF const &_dof, BasicStructure const &_reference, SimpleStructure &_struc) const
	Transforms SimpleSructure. More...

virtual jsonParser	dof_to_json (ConfigDoF const &_dof, BasicStructure const &_reference) const
	Serialize type-specific DoF values from ConfigDoF. More...

virtual std::string	clexulator_point_prepare_string (Structure const &_prim, std::map< UnitCellCoord, std::set< UnitCellCoord > > const &_nhood, PrimNeighborList &_nlist, std::vector< BasisSet > const &site_bases, std::string const &indent) const

virtual std::string	clexulator_global_prepare_string (Structure const &_prim, std::map< UnitCellCoord, std::set< UnitCellCoord > > const &_nhood, PrimNeighborList &_nlist, std::vector< BasisSet > const &site_bases, std::string const &indent) const

std::unique_ptr< Traits >	clone () const
	non-virtual method to obtain copy through Traits pointer More...

Static Public Member Functions
static std::string	class_desc ()

Protected Member Functions
DoFType::Traits *	_clone () const override

Private Attributes
AnisoValTraits	m_val_traits

bool	m_requires_site_basis

Member Typedef Documentation

◆ BasicTraits

using CASM::DoF_impl::OccupationDoFTraits::BasicTraits = DoF::BasicTraits

Definition at line 110 of file OccupationDoFTraits.hh.

Constructor & Destructor Documentation

◆ OccupationDoFTraits()

CASM::DoF_impl::OccupationDoFTraits::OccupationDoFTraits ( )

inline

Definition at line 111 of file OccupationDoFTraits.hh.

Member Function Documentation

◆ _clone()

DoFType::Traits * CASM::DoF_impl::OccupationDoFTraits::_clone ( ) const

overrideprotectedvirtual

Implements CASM::DoFType::Traits.

Definition at line 586 of file OccupationDoFTraits.cc.

◆ apply_dof()

void CASM::DoFType::Traits::apply_dof	(	ConfigDoF const &	_dof,
		BasicStructure const &	_reference,
		SimpleStructure &	_struc
	)		const

virtualinherited

Transforms SimpleSructure.

Parameters

_struc	by applying DoF values contained in
_dof	in a type-specific way

Reimplemented in CASM::DoF_impl::StrainDoFTraits, and CASM::DoF_impl::DisplacementDoFTraits.

Definition at line 99 of file DoFTraits.cc.

◆ class_desc()

static std::string CASM::DoFType::Traits::class_desc ( )

inlinestaticinherited

Definition at line 61 of file DoFTraits.hh.

◆ clexulator_constructor_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_constructor_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 477 of file OccupationDoFTraits.cc.

◆ clexulator_global_prepare_string() [1/2]

std::string CASM::DoFType::Traits::clexulator_global_prepare_string	(	Structure const &	_prim,
		std::map< UnitCellCoord, std::set< UnitCellCoord > > const &	_nhood,
		PrimNeighborList &	_nlist,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

virtualinherited

Definition at line 200 of file DoFTraits.cc.

◆ clexulator_global_prepare_string() [2/2]

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_global_prepare_string	(	Structure const &	_prim,
		std::map< UnitCellCoord, std::set< UnitCellCoord >> const &	_nhood,
		PrimNeighborList &	_nlist,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

override

Definition at line 331 of file OccupationDoFTraits.cc.

◆ clexulator_member_declarations_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_member_declarations_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 362 of file OccupationDoFTraits.cc.

◆ clexulator_point_prepare_string() [1/2]

std::string CASM::DoFType::Traits::clexulator_point_prepare_string	(	Structure const &	_prim,
		std::map< UnitCellCoord, std::set< UnitCellCoord > > const &	_nhood,
		PrimNeighborList &	_nlist,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

virtualinherited

Definition at line 118 of file DoFTraits.cc.

◆ clexulator_point_prepare_string() [2/2]

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_point_prepare_string	(	Structure const &	_prim,
		std::map< UnitCellCoord, std::set< UnitCellCoord >> const &	_nhood,
		PrimNeighborList &	_nlist,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

override

Definition at line 292 of file OccupationDoFTraits.cc.

◆ clexulator_private_method_declarations_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_private_method_declarations_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 405 of file OccupationDoFTraits.cc.

◆ clexulator_private_method_definitions_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_private_method_definitions_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

inlineoverridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 158 of file OccupationDoFTraits.hh.

◆ clexulator_public_method_declarations_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_public_method_declarations_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

inlineoverridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 151 of file OccupationDoFTraits.hh.

◆ clexulator_public_method_definitions_string()

std::string CASM::DoF_impl::OccupationDoFTraits::clexulator_public_method_definitions_string	(	Structure const &	_prim,
		std::vector< BasisSet > const &	site_bases,
		std::string const &	indent
	)		const

inlineoverridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 165 of file OccupationDoFTraits.hh.

◆ clone()

std::unique_ptr<Traits> CASM::DoFType::Traits::clone ( ) const

inlineinherited

non-virtual method to obtain copy through Traits pointer

Definition at line 188 of file DoFTraits.hh.

◆ clust_function_visitors()

std::vector< std::unique_ptr< FunctionVisitor > > CASM::DoF_impl::OccupationDoFTraits::clust_function_visitors ( ) const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 561 of file OccupationDoFTraits.cc.

◆ construct_site_bases() [1/2]

virtual std::vector<BasisSet> CASM::DoFType::Traits::construct_site_bases	(	Structure const &	_prim,
		std::vector< Orbit< PrimPeriodicSymCompare< IntegralCluster > > > &	_asym_unit,
		BasisFunctionSpecs const &	_basis_function_specs
	)		const

pure virtualinherited

Construct the site basis (if DOF_MODE is LOCAL) for a DoF, given its site.

Implemented in CASM::DoF_impl::StrainDoFTraits, CASM::DoF_impl::MagSpinDoFTraits, and CASM::DoF_impl::DisplacementDoFTraits.

◆ construct_site_bases() [2/2]

std::vector< BasisSet > CASM::DoF_impl::OccupationDoFTraits::construct_site_bases	(	Structure const &	_prim,
		std::vector< Orbit< PrimPeriodicSymCompare< IntegralCluster >>> &	_asym_unit,
		BasisFunctionSpecs const &	_basis_function_specs
	)		const

override

Construct the site basis (if DOF_MODE is LOCAL) for a DoF, given its site.

Definition at line 249 of file OccupationDoFTraits.cc.

◆ dof_specs_to_json()

void CASM::DoF_impl::OccupationDoFTraits::dof_specs_to_json	(	BasisFunctionSpecs const &	basis_function_specs,
		jsonParser &	json,
		Structure const &	prim
	)		const

overridevirtual

Output DoF-specific basis function specs to json.

Reimplemented from CASM::DoFType::Traits.

Definition at line 578 of file OccupationDoFTraits.cc.

◆ dof_to_json()

jsonParser CASM::DoFType::Traits::dof_to_json	(	ConfigDoF const &	_dof,
		BasicStructure const &	_reference
	)		const

virtualinherited

Serialize type-specific DoF values from ConfigDoF.

Reimplemented in CASM::DoF_impl::StrainDoFTraits.

Definition at line 105 of file DoFTraits.cc.

◆ find_values()

std::pair< Eigen::MatrixXd, std::set< std::string > > CASM::DoFType::Traits::find_values ( std::map< std::string, Eigen::MatrixXd > const & values ) const

virtualinherited

Retrieve the standard values for a DoF from dictionary of properties from properties.calc.json Returns matrix with standard values, and names of properties that were used to construct the matrix.

Retrieve the standard values for a DoF from dictionary of properties from a SimpleStructure or MappedProperties object Returns matrix with standard values, and names of properties that were used to construct the matrix.

Reimplemented in CASM::DoF_impl::StrainDoFTraits.

Definition at line 58 of file DoFTraits.cc.

◆ from_json()

virtual void CASM::DoFType::Traits::from_json	(	DoFSet &	_in,
		jsonParser const &	_json
	)		const

inlinevirtualinherited

Populate.

Parameters

_in from JSON

Definition at line 93 of file DoFTraits.hh.

◆ name()

std::string const& CASM::DoFType::Traits::name ( ) const

inlineinherited

Definition at line 69 of file DoFTraits.hh.

◆ param_pack_allocation()

std::vector< DoFType::ParamAllocation > CASM::DoF_impl::OccupationDoFTraits::param_pack_allocation	(	Structure const &	_prim,
		std::vector< BasisSet > const &	_bases
	)		const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 461 of file OccupationDoFTraits.cc.

◆ parse_dof_specs()

void CASM::DoF_impl::OccupationDoFTraits::parse_dof_specs	(	InputParser< BasisFunctionSpecs > &	parser,
		Structure const &	prim
	)		const

overridevirtual

Parse DoF-specific basis function specs & validate.

Reimplemented from CASM::DoFType::Traits.

Definition at line 568 of file OccupationDoFTraits.cc.

◆ requires_site_basis()

bool CASM::DoFType::Traits::requires_site_basis ( ) const

inlineinherited

Definition at line 73 of file DoFTraits.hh.

◆ site_basis_description()

std::string CASM::DoF_impl::OccupationDoFTraits::site_basis_description	(	BasisSet	site_bset,
		Site	site,
		Index	site_ix
	)		const

overridevirtual

!TODO!! is site_ix the right thing to pass?

Reimplemented from CASM::DoFType::Traits.

Definition at line 522 of file OccupationDoFTraits.cc.

◆ site_basis_name()

std::string CASM::DoFType::Traits::site_basis_name ( ) const

inlineinherited

Definition at line 71 of file DoFTraits.hh.

◆ site_function_visitors()

std::vector< std::unique_ptr< FunctionVisitor > > CASM::DoF_impl::OccupationDoFTraits::site_function_visitors ( std::string const & nlist_specifier ) const

overridevirtual

Reimplemented from CASM::DoFType::Traits.

Definition at line 552 of file OccupationDoFTraits.cc.

◆ to_json()

void CASM::DoFType::Traits::to_json	(	DoFSet const &	_out,
		jsonParser &	_json
	)		const

virtualinherited

Output.

Parameters

_in to JSON

Definition at line 74 of file DoFTraits.cc.

◆ val_traits()

AnisoValTraits const& CASM::DoFType::Traits::val_traits ( ) const

inlineinherited

Definition at line 67 of file DoFTraits.hh.

Member Data Documentation

◆ m_requires_site_basis

bool CASM::DoFType::Traits::m_requires_site_basis

privateinherited

Definition at line 196 of file DoFTraits.hh.

◆ m_val_traits

AnisoValTraits CASM::DoFType::Traits::m_val_traits

privateinherited

Definition at line 195 of file DoFTraits.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/basis_set/OccupationDoFTraits.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/basis_set/OccupationDoFTraits.cc

Detailed Description

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Private Attributes

Member Typedef Documentation

◆ BasicTraits

Constructor & Destructor Documentation

◆ OccupationDoFTraits()

Member Function Documentation

◆ _clone()

◆ apply_dof()

◆ class_desc()

◆ clexulator_constructor_string()

◆ clexulator_global_prepare_string() [1/2]

◆ clexulator_global_prepare_string() [2/2]

◆ clexulator_member_declarations_string()

◆ clexulator_point_prepare_string() [1/2]

◆ clexulator_point_prepare_string() [2/2]

◆ clexulator_private_method_declarations_string()

◆ clexulator_private_method_definitions_string()

◆ clexulator_public_method_declarations_string()

◆ clexulator_public_method_definitions_string()

◆ clone()

◆ clust_function_visitors()

◆ construct_site_bases() [1/2]

◆ construct_site_bases() [2/2]

◆ dof_specs_to_json()

◆ dof_to_json()

◆ find_values()

◆ from_json()

◆ name()

◆ param_pack_allocation()

◆ parse_dof_specs()

◆ requires_site_basis()

◆ site_basis_description()

◆ site_basis_name()

◆ site_function_visitors()

◆ to_json()

◆ val_traits()

Member Data Documentation

◆ m_requires_site_basis

◆ m_val_traits