#include <ParamComposition.hh>

Detailed Description

Definition at line 17 of file ParamComposition.hh.

Public Member Functions
	ParamComposition ()

	ParamComposition (const Structure &_prim)

	ParamComposition (const Array< std::string > &_components, const Eigen::MatrixXd &transf_mat, const Eigen::VectorXd &_origin, const int &_rank_of_space, const Structure &_prim, const int &COMP_TYPE)

	ParamComposition (const std::string &json_filename, const Structure &_prim)

	ParamComposition (ptree comp_ptree, const Structure &_prim)

void	generate_components ()

void	generate_prim_end_members ()

void	generate_composition_transf ()

void	generate_sublattice_map ()

void	generate_composition_space (bool verbose=false)

ParamComposition	calc_composition_object (const Eigen::VectorXd &torigin, const Array< Eigen::VectorXd > tspanning)

Eigen::VectorXd	calc (const Eigen::VectorXd &tcomp, const int &MODE)

ptree	calc_composition_ptree () const

void	calc_spanning_end_members ()

void	calc_transformation_matrices ()

Eigen::VectorXd	calc_param_composition (const Eigen::VectorXd &num_atoms_per_prim) const

Eigen::VectorXd	calc_num_atoms (const Eigen::VectorXd &param_composition) const

std::vector< std::pair < std::string, Index > >	fixed_components ()

void	print (std::ostream &stream, bool print_comp_axes_flag=false) const

void	print_sublattice_map (std::ostream &stream) const

void	print_prim_end_members (std::ostream &stream) const

void	print_components (std::ostream &stream) const

void	print_composition_axes (std::ostream &stream) const

void	print_curr_composition_axes (std::ostream &stream) const

void	print_end_member_formula (const int &end_member_index, std::ostream &stream, const int &stream_width) const

void	print_member_formula (const Eigen::VectorXd &member, std::ostream &stream, const int &stream_width) const

void	print_origin_formula (std::ostream &stream, const int &stream_width) const

void	print_composition_formula (std::ostream &stream, const int &stream_width) const

void	print_composition_matrices (std::ostream &stream) const

void	read (const std::string &comp_filename)

void	read (std::istream &stream)

void	read (ptree comp_ptree)

void	max_out (const int &component_index, Eigen::MatrixXi &sublat_comp) const

void	select_composition_axes (const Index &choice)

const Structure &	get_prim () const

const Array< Eigen::VectorXd > &	get_spanning_end_members () const

Eigen::MatrixXd	get_prim_end_members () const
	Return all possible end members as row matrix. More...

const Array< Eigen::MatrixXd > &	get_comp () const

const Eigen::VectorXd &	get_origin () const

const int &	get_rank_of_space () const

const int &	get_number_of_references () const

const Array< std::string > &	get_components () const
	Components are ordered as in Structure::get_struc_molecule. More...

std::string	get_composition_formula () const

const Array< ParamComposition > &	get_allowed_list () const

bool	is_set () const

Private Attributes
Array< Eigen::MatrixXd >	comp

Array< std::string >	components

Eigen::VectorXd	origin

int	rank_of_space

const Structure *	prim_struc

Array< Eigen::VectorXd >	spanning_end_members

Eigen::MatrixXd	prim_end_members

Eigen::MatrixXi	sublattice_map

Array< ParamComposition >	allowed_list

Constructor & Destructor Documentation

CASM::ParamComposition::ParamComposition ( )

inline

Definition at line 52 of file ParamComposition.hh.

CASM::ParamComposition::ParamComposition ( const Structure & _prim )

inline

Definition at line 62 of file ParamComposition.hh.

CASM::ParamComposition::ParamComposition	(	const Array< std::string > &	_components,
		const Eigen::MatrixXd &	transf_mat,
		const Eigen::VectorXd &	_origin,
		const int &	_rank_of_space,
		const Structure &	_prim,
		const int &	COMP_TYPE
	)

inline

Definition at line 71 of file ParamComposition.hh.

CASM::ParamComposition::ParamComposition	(	const std::string &	json_filename,
		const Structure &	_prim
	)

inline

Definition at line 91 of file ParamComposition.hh.

CASM::ParamComposition::ParamComposition	(	ptree	comp_ptree,
		const Structure &	_prim
	)

inline

Definition at line 107 of file ParamComposition.hh.

Member Function Documentation

Eigen::VectorXd CASM::ParamComposition::calc	(	const Eigen::VectorXd &	tcomp,
		const int &	MODE
	)

Definition at line 471 of file ParamComposition.cc.

ParamComposition CASM::ParamComposition::calc_composition_object	(	const Eigen::VectorXd &	torigin,
		const Array< Eigen::VectorXd >	tspanning
	)

Definition at line 513 of file ParamComposition.cc.

ptree CASM::ParamComposition::calc_composition_ptree ( ) const

Definition at line 562 of file ParamComposition.cc.

Eigen::VectorXd CASM::ParamComposition::calc_num_atoms ( const Eigen::VectorXd & param_composition ) const

Definition at line 488 of file ParamComposition.cc.

Eigen::VectorXd CASM::ParamComposition::calc_param_composition ( const Eigen::VectorXd & num_atoms_per_prim ) const

Definition at line 482 of file ParamComposition.cc.

void CASM::ParamComposition::calc_spanning_end_members ( )

Definition at line 643 of file ParamComposition.cc.

void CASM::ParamComposition::calc_transformation_matrices ( )

Definition at line 540 of file ParamComposition.cc.

std::vector< std::pair< std::string, Index > > CASM::ParamComposition::fixed_components ( )

Definition at line 494 of file ParamComposition.cc.

void CASM::ParamComposition::generate_components ( )

Definition at line 25 of file ParamComposition.cc.

void CASM::ParamComposition::generate_composition_space ( bool verbose = false )

Definition at line 190 of file ParamComposition.cc.

void CASM::ParamComposition::generate_composition_transf ( )

void CASM::ParamComposition::generate_prim_end_members ( )

Definition at line 102 of file ParamComposition.cc.

void CASM::ParamComposition::generate_sublattice_map ( )

Definition at line 59 of file ParamComposition.cc.

const Array<ParamComposition>& CASM::ParamComposition::get_allowed_list ( ) const

inline

Definition at line 230 of file ParamComposition.hh.

const Array< Eigen::MatrixXd >& CASM::ParamComposition::get_comp ( ) const

inline

Definition at line 207 of file ParamComposition.hh.

const Array<std::string>& CASM::ParamComposition::get_components ( ) const

inline

Components are ordered as in Structure::get_struc_molecule.

Definition at line 224 of file ParamComposition.hh.

std::string CASM::ParamComposition::get_composition_formula ( ) const

Definition at line 822 of file ParamComposition.cc.

const int& CASM::ParamComposition::get_number_of_references ( ) const

inline

Definition at line 219 of file ParamComposition.hh.

const Eigen::VectorXd& CASM::ParamComposition::get_origin ( ) const

inline

Definition at line 211 of file ParamComposition.hh.

const Structure& CASM::ParamComposition::get_prim ( ) const

inline

Definition at line 194 of file ParamComposition.hh.

Eigen::MatrixXd CASM::ParamComposition::get_prim_end_members ( ) const

inline

Return all possible end members as row matrix.

Definition at line 203 of file ParamComposition.hh.

const int& CASM::ParamComposition::get_rank_of_space ( ) const

inline

Definition at line 215 of file ParamComposition.hh.

const Array< Eigen::VectorXd >& CASM::ParamComposition::get_spanning_end_members ( ) const

inline

Definition at line 198 of file ParamComposition.hh.

bool CASM::ParamComposition::is_set ( ) const

inline

Definition at line 241 of file ParamComposition.hh.

void CASM::ParamComposition::max_out	(	const int &	component_index,
		Eigen::MatrixXi &	sublat_comp
	)		const

Definition at line 790 of file ParamComposition.cc.

void CASM::ParamComposition::print	(	std::ostream &	stream,
		bool	print_comp_axes_flag = `false`
	)		const

inline

Definition at line 142 of file ParamComposition.hh.

void CASM::ParamComposition::print_components ( std::ostream & stream ) const

inline

Definition at line 161 of file ParamComposition.hh.

void CASM::ParamComposition::print_composition_axes ( std::ostream & stream ) const

Definition at line 378 of file ParamComposition.cc.

void CASM::ParamComposition::print_composition_formula	(	std::ostream &	stream,
		const int &	stream_width
	)		const

Definition at line 312 of file ParamComposition.cc.

void CASM::ParamComposition::print_composition_matrices ( std::ostream & stream ) const

inline

Definition at line 172 of file ParamComposition.hh.

void CASM::ParamComposition::print_curr_composition_axes ( std::ostream & stream ) const

Definition at line 420 of file ParamComposition.cc.

void CASM::ParamComposition::print_end_member_formula	(	const int &	end_member_index,
		std::ostream &	stream,
		const int &	stream_width
	)		const

void CASM::ParamComposition::print_member_formula	(	const Eigen::VectorXd &	member,
		std::ostream &	stream,
		const int &	stream_width
	)		const

Definition at line 354 of file ParamComposition.cc.

void CASM::ParamComposition::print_origin_formula	(	std::ostream &	stream,
		const int &	stream_width
	)		const

Definition at line 372 of file ParamComposition.cc.

void CASM::ParamComposition::print_prim_end_members ( std::ostream & stream ) const

inline

Definition at line 156 of file ParamComposition.hh.

void CASM::ParamComposition::print_sublattice_map ( std::ostream & stream ) const

inline

Definition at line 152 of file ParamComposition.hh.

void CASM::ParamComposition::read ( const std::string & comp_filename )

Definition at line 659 of file ParamComposition.cc.

void CASM::ParamComposition::read ( std::istream & stream )

Definition at line 671 of file ParamComposition.cc.

void CASM::ParamComposition::read ( ptree comp_ptree )

Definition at line 677 of file ParamComposition.cc.

void CASM::ParamComposition::select_composition_axes ( const Index & choice )

Definition at line 801 of file ParamComposition.cc.

Member Data Documentation

Array< ParamComposition > CASM::ParamComposition::allowed_list

private

Definition at line 48 of file ParamComposition.hh.

Array< Eigen::MatrixXd > CASM::ParamComposition::comp

private

Definition at line 20 of file ParamComposition.hh.

Array< std::string > CASM::ParamComposition::components

private

Definition at line 23 of file ParamComposition.hh.

Eigen::VectorXd CASM::ParamComposition::origin

private

Definition at line 26 of file ParamComposition.hh.

Eigen::MatrixXd CASM::ParamComposition::prim_end_members

private

Definition at line 41 of file ParamComposition.hh.

const Structure* CASM::ParamComposition::prim_struc

private

Definition at line 33 of file ParamComposition.hh.

int CASM::ParamComposition::rank_of_space

private

Definition at line 30 of file ParamComposition.hh.

Array< Eigen::VectorXd > CASM::ParamComposition::spanning_end_members

private

Definition at line 37 of file ParamComposition.hh.

Eigen::MatrixXi CASM::ParamComposition::sublattice_map

private

Definition at line 44 of file ParamComposition.hh.

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

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

Detailed Description

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation