#include <SupercellIO.hh>

Inheritance diagram for CASM::ScelIO::TransfMat:

Detailed Description

Definition at line 93 of file SupercellIO.hh.

Public Types
typedef std::tuple< bool, SymOp, Eigen::MatrixXi >	result_type

typedef ContainerTraits< Container >::Access	Access
	Access methods for Container. More...

typedef ContainerTraits< Container >::value_type	ValueType

typedef DataObject	DataObject

typedef long	difference_type

typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > >	DictType

Public Member Functions
	TransfMat ()

Eigen::VectorXi	evaluate (const Supercell &scel) const override

bool	validate (const Supercell &scel) const override

std::unique_ptr< TransfMat >	clone () const
	Clone using copy constructor. More...

bool	parse_args (const std::string &args) override
	Expects arguments of the form 'transf_mat(unitcell_name)'. More...

bool	init (const Supercell &_tmplt) const override
	Set pointer to ref supercell. More...

virtual bool	init (const DataObject &_template_obj) const override
	Default initialization adds rules for each element. More...

std::vector< std::string >	col_header (const Supercell &_tmplt) const override
	col_header returns: {'short_name(refcell_name)'} More...

virtual std::vector< std::string >	col_header (const DataObject &_template_obj) const override
	Default col_header uses 'name(index)' for each column. More...

const result_type &	_evaluate (const Supercell &scel, const Supercell &unit) const

virtual void	inject (const DataObject &_data_obj, DataStream &_stream, Index pass_index=0) const override
	Default implementation injects each element. More...

virtual void	print (const DataObject &_data_obj, std::ostream &_stream, Index pass_index=0) const override
	Default implementation prints each element in a column. More...

virtual Container	operator() (const DataObject &obj) const
	Return requested data from obj, throwing std::runtime_error if not valid. More...

virtual Container	evaluate (const DataObject &obj) const=0

virtual jsonParser &	to_json (const DataObject &_data_obj, jsonParser &json) const override
	Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&) More...

const std::string &	name () const
	Returns a name for the formatter, which becomes the tag used for parsing. More...

const std::string &	description () const
	Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens. More...

virtual DatumFormatterClass	type () const

const DictType &	home () const
	const Access the dictionary containing this formatter, set during DictType::lookup More...

void	set_home (const DictType &home) const
	Set the dictionary containing this formatter, set during DictType::lookup. More...

virtual bool	validate (const DataObject &_data_obj) const
	Returns true if _data_obj has valid values for requested data. More...

virtual std::string	long_header (const DataObject &_template_obj) const
	Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)". More...

virtual std::string	short_header (const DataObject &_template_obj) const
	Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp". More...

virtual Index	num_passes (const DataObject &_data_obj) const

Static Public Attributes
static const std::string	Name = "transf_mat"

static const std::string	Desc

Protected Types
typedef multivector< Index >::X< 2 >	IndexContainer

Protected Member Functions
Supercell const &	refcell () const

void	_parse_index_expression (const std::string &_expr)

void	_add_rule (const std::vector< Index > &new_rule) const

const IndexContainer &	_index_rules () const

Protected Attributes
std::string	m_refcell_name
	Reference supercell name, given meaning by derived class. More...

Private Member Functions
TransfMat *	_clone () const override
	Clone using copy constructor. More...

Private Attributes
const Supercell *	m_refcell
	Reference supercell, given meaning by derived class. More...

notstd::cloneable_ptr< result_type >	m_last_result

const Supercell *	m_last_scel

const Supercell *	m_last_unit

std::string	m_name

std::string	m_description

IndexContainer	m_index_rules

const DictType *	m_home

Member Typedef Documentation

◆ Access

template<typename Container , typename DataObject >

typedef ContainerTraits<Container>::Access CASM::Base1DDatumFormatter< Container, DataObject >::Access

inherited

Access methods for Container.

Definition at line 1006 of file DataFormatterTools.hh.

◆ DataObject

typedef DataObject CASM::BaseDatumFormatter< DataObject >::DataObject

inherited

Definition at line 334 of file DataFormatter.hh.

◆ DictType

typedef DataFormatterDictionary<DataObject, BaseDatumFormatter<DataObject> > CASM::BaseDatumFormatter< DataObject >::DictType

inherited

Definition at line 337 of file DataFormatter.hh.

◆ difference_type

typedef long CASM::BaseDatumFormatter< DataObject >::difference_type

inherited

Definition at line 335 of file DataFormatter.hh.

◆ IndexContainer

typedef multivector<Index>::X<2> CASM::BaseDatumFormatter< DataObject >::IndexContainer

protectedinherited

Definition at line 459 of file DataFormatter.hh.

◆ result_type

typedef std::tuple<bool, SymOp, Eigen::MatrixXi> CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::result_type

inherited

Definition at line 18 of file SupercellIO.hh.

◆ ValueType

template<typename Container , typename DataObject >

typedef ContainerTraits<Container>::value_type CASM::Base1DDatumFormatter< Container, DataObject >::ValueType

inherited

Definition at line 1007 of file DataFormatterTools.hh.

Constructor & Destructor Documentation

◆ TransfMat()

CASM::ScelIO::TransfMat::TransfMat ( )

Definition at line 82 of file SupercellIO.cc.

Member Function Documentation

◆ _add_rule()

void CASM::BaseDatumFormatter< DataObject >::_add_rule ( const std::vector< Index > & new_rule ) const

inlineprotectedinherited

Definition at line 472 of file DataFormatter.hh.

◆ _clone()

TransfMat * CASM::ScelIO::TransfMat::_clone ( ) const

overrideprivatevirtual

Clone using copy constructor.

Implements CASM::Base1DDatumFormatter< Container, DataObject >.

Definition at line 120 of file SupercellIO.cc.

◆ _evaluate()

const SupercellCheckBase< VectorXiAttribute< Supercell > >::result_type & CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::_evaluate	(	const Supercell &	scel,
		const Supercell &	unit
	)		const

inherited

Call is_supercell using prim.factor_group() to try possible orientations

Returns (bool, SymOp op, Eigen::MatrixXi T) with:

scel is supercell of unit?
If true: scel.lattice() == apply(op, unit.lattice()) * T

Definition at line 41 of file SupercellIO_impl.hh.

◆ _index_rules()

const IndexContainer& CASM::BaseDatumFormatter< DataObject >::_index_rules ( ) const

inlineprotectedinherited

Definition at line 476 of file DataFormatter.hh.

◆ _parse_index_expression()

void CASM::BaseDatumFormatter< DataObject >::_parse_index_expression ( const std::string & _expr )

protectedinherited

Derived DatumFormatters have some optional functionality for parsing index expressions in order to make it easy to handle ranges such as:

formatter_name(3,4:8)

in which case, DerivedDatumFormatter::parse_args() is called with the string "3,4:8" by dispatching that string to BaseDatumFormatter::_parse_index_expression(), m_index_rules will be populated with {{3,4},{3,5},{3,6},{3,7},{3,8}}

Definition at line 470 of file DataFormatter_impl.hh.

◆ clone()

std::unique_ptr< TransfMat > CASM::ScelIO::TransfMat::clone ( ) const

Clone using copy constructor.

Definition at line 97 of file SupercellIO.cc.

◆ col_header() [1/2]

template<typename Container , typename DataObject >

virtual std::vector<std::string> CASM::Base1DDatumFormatter< Container, DataObject >::col_header ( const DataObject & _template_obj ) const

inlineoverridevirtualinherited

Default col_header uses 'name(index)' for each column.

Ex: "corr(0)" "corr(1)" "corr(5)" "corr(6)"

Reimplemented from CASM::BaseDatumFormatter< DataObject >.

Definition at line 1041 of file DataFormatterTools.hh.

◆ col_header() [2/2]

std::vector< std::string > CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::col_header ( const Supercell & _tmplt ) const

overrideinherited

col_header returns: {'short_name(refcell_name)'}

col_header returns: {'name(refcell_name)'}

Definition at line 31 of file SupercellIO_impl.hh.

◆ description()

const std::string& CASM::BaseDatumFormatter< DataObject >::description ( ) const

inlineinherited

Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens.

Definition at line 352 of file DataFormatter.hh.

◆ evaluate() [1/2]

virtual Container CASM::BaseValueFormatter< Container , DataObject >::evaluate ( const DataObject & obj ) const

pure virtualinherited

Implemented in CASM::Generic2DDatumFormatter< Container, DataObject >, and CASM::Generic1DDatumFormatter< Container, DataObject >.

◆ evaluate() [2/2]

Eigen::VectorXi CASM::ScelIO::TransfMat::evaluate ( const Supercell & scel ) const

override

Definition at line 84 of file SupercellIO.cc.

◆ home()

const DictType& CASM::BaseDatumFormatter< DataObject >::home ( ) const

inlineinherited

const Access the dictionary containing this formatter, set during DictType::lookup

Definition at line 360 of file DataFormatter.hh.

◆ init() [1/2]

template<typename Container , typename DataObject >

virtual bool CASM::Base1DDatumFormatter< Container, DataObject >::init ( const DataObject & _template_obj ) const

inlineoverridevirtualinherited

Default initialization adds rules for each element.

Reimplemented from CASM::BaseDatumFormatter< DataObject >.

Definition at line 1025 of file DataFormatterTools.hh.

◆ init() [2/2]

bool CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::init ( const Supercell & _tmplt ) const

overrideinherited

Set pointer to ref supercell.

Definition at line 28 of file SupercellIO_impl.hh.

◆ inject()

template<typename Container , typename DataObject >

virtual void CASM::Base1DDatumFormatter< Container, DataObject >::inject	(	const DataObject &	_data_obj,
		DataStream &	_stream,
		Index	pass_index = `0`
	)		const

inlineoverridevirtualinherited

Default implementation injects each element.

sets DataStream::failbit if validation fails

Reimplemented from CASM::BaseValueFormatter< Container, DataObject >.

Definition at line 1063 of file DataFormatterTools.hh.

◆ long_header()

virtual std::string CASM::BaseDatumFormatter< DataObject >::long_header ( const DataObject & _template_obj ) const

inlinevirtualinherited

Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)".

Default uses col_header

Definition at line 399 of file DataFormatter.hh.

◆ name()

const std::string& CASM::BaseDatumFormatter< DataObject >::name ( ) const

inlineinherited

Returns a name for the formatter, which becomes the tag used for parsing.

Definition at line 347 of file DataFormatter.hh.

◆ num_passes()

virtual Index CASM::BaseDatumFormatter< DataObject >::num_passes ( const DataObject & _data_obj ) const

inlinevirtualinherited

If data must be printed on multiple rows, returns number of rows needed to output all data from _data_obj DataFormatter class will subsequently pass over _data_obj multiple times to complete printing (if necessary)

Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.

Definition at line 424 of file DataFormatter.hh.

◆ operator()()

virtual Container CASM::BaseValueFormatter< Container , DataObject >::operator() ( const DataObject & obj ) const

inlinevirtualinherited

Return requested data from obj, throwing std::runtime_error if not valid.

Definition at line 803 of file DataFormatterTools.hh.

◆ parse_args()

bool CASM::ScelIO::TransfMat::parse_args ( const std::string & args )

overridevirtual

Expects arguments of the form 'transf_mat(unitcell_name)'.

Reimplemented from CASM::Base1DDatumFormatter< Container, DataObject >.

Definition at line 102 of file SupercellIO.cc.

◆ print()

template<typename Container , typename DataObject >

virtual void CASM::Base1DDatumFormatter< Container, DataObject >::print	(	const DataObject &	_data_obj,
		std::ostream &	_stream,
		Index	pass_index = `0`
	)		const

inlineoverridevirtualinherited

Default implementation prints each element in a column.

Prints "unknown" if validation fails

Reimplemented from CASM::BaseValueFormatter< Container, DataObject >.

Definition at line 1087 of file DataFormatterTools.hh.

◆ refcell()

Supercell const & CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::refcell

protectedinherited

Definition at line 48 of file SupercellIO_impl.hh.

◆ set_home()

void CASM::BaseDatumFormatter< DataObject >::set_home ( const DictType & home ) const

inlineinherited

Set the dictionary containing this formatter, set during DictType::lookup.

Definition at line 364 of file DataFormatter.hh.

◆ short_header()

virtual std::string CASM::BaseDatumFormatter< DataObject >::short_header ( const DataObject & _template_obj ) const

inlinevirtualinherited

Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp".

Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 417 of file DataFormatter.hh.

◆ to_json()

virtual jsonParser& CASM::BaseValueFormatter< Container , DataObject >::to_json	(	const DataObject &	_data_obj,
		jsonParser &	json
	)		const

inlineoverridevirtualinherited

Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&)

Does nothing if validation fails

Implements CASM::BaseDatumFormatter< DataObject >.

Definition at line 847 of file DataFormatterTools.hh.

◆ type()

virtual DatumFormatterClass CASM::BaseDatumFormatter< DataObject >::type ( ) const

inlinevirtualinherited

Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 354 of file DataFormatter.hh.

◆ validate() [1/2]

virtual bool CASM::BaseDatumFormatter< DataObject >::validate ( const DataObject & _data_obj ) const

inlinevirtualinherited

Returns true if _data_obj has valid values for requested data.

Default implementation always returns true

Reimplemented in CASM::Generic2DDatumFormatter< Container, DataObject >, CASM::Generic1DDatumFormatter< Container, DataObject >, CASM::GenericDatumFormatter< ValueType, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.

Definition at line 381 of file DataFormatter.hh.

◆ validate() [2/2]

bool CASM::ScelIO::TransfMat::validate ( const Supercell & scel ) const

override

Definition at line 91 of file SupercellIO.cc.

Member Data Documentation

◆ Desc

const std::string CASM::ScelIO::TransfMat::Desc

static

Initial value:

=
    "For all supercells, S, returns the transformation matrix, T, that can be "
    "used to create S from the specified unit cell, U, if possible, i.e. "
    "S.lat = (op*U.lat)*T, where 'op' is an element of the crystal "
    "point group, and lattices are represented by column vector matrices. "
    "T is returned in column-major form: (T00, T10, T20, T01, ...) "
    "If not specified, the primitive cell is used for the unit "
    "cell. Ex: 'transf_mat', 'transf_mat(SCELV_A_B_C_D_E_F)'"

Definition at line 96 of file SupercellIO.hh.

◆ m_description

std::string CASM::BaseDatumFormatter< DataObject >::m_description

privateinherited

Definition at line 486 of file DataFormatter.hh.

◆ m_home

const DictType* CASM::BaseDatumFormatter< DataObject >::m_home

mutableprivateinherited

Definition at line 488 of file DataFormatter.hh.

◆ m_index_rules

IndexContainer CASM::BaseDatumFormatter< DataObject >::m_index_rules

mutableprivateinherited

Definition at line 487 of file DataFormatter.hh.

◆ m_last_result

notstd::cloneable_ptr<result_type> CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::m_last_result

mutableprivateinherited

Definition at line 54 of file SupercellIO.hh.

◆ m_last_scel

const Supercell* CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::m_last_scel

mutableprivateinherited

Definition at line 55 of file SupercellIO.hh.

◆ m_last_unit

const Supercell* CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::m_last_unit

mutableprivateinherited

Definition at line 56 of file SupercellIO.hh.

◆ m_name

std::string CASM::BaseDatumFormatter< DataObject >::m_name

privateinherited

{ return notstd::make_unique<DerivedDatumFormatter>(*this);}

Definition at line 485 of file DataFormatter.hh.

◆ m_refcell

const Supercell* CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::m_refcell

mutableprivateinherited

Reference supercell, given meaning by derived class.

Definition at line 52 of file SupercellIO.hh.

◆ m_refcell_name

std::string CASM::ScelIO::SupercellCheckBase< VectorXiAttribute< Supercell > >::m_refcell_name

protectedinherited

Reference supercell name, given meaning by derived class.

Definition at line 46 of file SupercellIO.hh.

◆ Name

const std::string CASM::ScelIO::TransfMat::Name = "transf_mat"

static

Definition at line 95 of file SupercellIO.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/SupercellIO.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/clex/SupercellIO.cc

Detailed Description

Public Types

Public Member Functions

Static Public Attributes

Protected Types

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ Access

◆ DataObject

◆ DictType

◆ difference_type

◆ IndexContainer

◆ result_type

◆ ValueType

Constructor & Destructor Documentation

◆ TransfMat()

Member Function Documentation

◆ _add_rule()

◆ _clone()

◆ _evaluate()

◆ _index_rules()

◆ _parse_index_expression()

◆ clone()

◆ col_header() [1/2]

◆ col_header() [2/2]

◆ description()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ home()

◆ init() [1/2]

◆ init() [2/2]

◆ inject()

◆ long_header()

◆ name()

◆ num_passes()

◆ operator()()

◆ parse_args()

◆ print()

◆ refcell()

◆ set_home()

◆ short_header()

◆ to_json()

◆ type()

◆ validate() [1/2]

◆ validate() [2/2]

Member Data Documentation

◆ Desc

◆ m_description

◆ m_home

◆ m_index_rules

◆ m_last_result

◆ m_last_scel

◆ m_last_unit

◆ m_name

◆ m_refcell

◆ m_refcell_name

◆ Name