#include <aflow.h>

Inheritance diagram for xPOTCAR:

Public Member Functions
	xPOTCAR (std::ostream &oss=std::cout)

	xPOTCAR (std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)

	xPOTCAR (const std::string &fileIN, bool=true, std::ostream &oss=std::cout)

	xPOTCAR (const std::string &fileIN, std::ofstream &FileMESSAGE, bool=true, std::ostream &oss=std::cout)

bool	initialize (const std::string &fileIN, std::ostream &oss, bool=true)

bool	initialize (const std::string &fileIN, std::ofstream &FileMESSAGE, std::ostream &oss, bool=true)

bool	initialize (const std::string &fileIN, bool=true)

	~xPOTCAR ()

	xPOTCAR (const xPOTCAR &b)

const xPOTCAR &	operator= (const xPOTCAR &b)

void	clear ()

bool	GetProperties (const std::stringstream &stringstreamIN, bool=true)

bool	GetProperties (const std::string &stringIN, bool=true)

bool	GetPropertiesFile (const std::string &fileIN, bool=true)

bool	GetPropertiesUrlFile (const std::string &url, const std::string &file, bool=true)

Public Member Functions inherited from JsonSerializable< xPOTCAR >
virtual	~JsonSerializable ()=default

aurostd::JSON::object	dumpToJson () const

std::string	dumpToString () const

void	dumpToFile (const std::filesystem::path &path, aurostd::compression_type compression=aurostd::compression_type::None) const

Public Attributes
bool	m_initialized

std::string	content

std::vector< std::string >	vcontent

std::string	filename

std::string	title

bool	POTCAR_PAW

std::string	POTCAR_TYPE

bool	POTCAR_KINETIC

bool	POTCAR_GW

bool	POTCAR_AE

double	ENMAX

std::vector< double >	vENMAX

double	ENMIN

std::vector< double >	vENMIN

double	POMASS_sum

double	POMASS_min

double	POMASS_max

std::vector< double >	vPOMASS

double	ZVAL_sum

double	ZVAL_min

double	ZVAL_max

std::vector< double >	vZVAL

double	EATOM_min

double	EATOM_max

std::vector< double >	vEATOM

double	RCORE_min

double	RCORE_max

std::vector< double >	vRCORE

double	RWIGS_min

double	RWIGS_max

std::vector< double >	vRWIGS

double	EAUG_min

double	EAUG_max

std::vector< double >	vEAUG

double	RAUG_min

double	RAUG_max

std::vector< double >	vRAUG

double	RMAX_min

double	RMAX_max

std::vector< double >	vRMAX

std::vector< std::string >	vTITEL

std::vector< std::string >	vLEXCH

std::string	pp_type

std::vector< std::string >	species

std::vector< int >	species_Z

std::vector< std::string >	species_pp

std::vector< std::string >	species_pp_type

std::vector< std::string >	species_pp_version

std::vector< std::string >	species_pp_AUID

std::vector< std::string >	species_pp_AUID_collisions

std::vector< double >	species_pp_groundstate_energy

std::vector< std::string >	species_pp_groundstate_structure

std::string	AUID

Protected Member Functions
aurostd::JSON::object	serialize () const override
	Performs the actual serialization of members.

xPOTCAR	deserialize (const aurostd::JSON::object &jo) override
	Performs the actual deserialization of members.

std::string	getJsonID () const override
	Returns the string ID of the class.

Private Member Functions
void	free ()

void	copy (const xPOTCAR &b)

Friends
std::ostream &	operator<< (std::ostream &, const xPOTCAR &)

Additional Inherited Members
Static Public Member Functions inherited from JsonSerializable< xPOTCAR >
static xPOTCAR	loadFromJson (const aurostd::JSON::object &jo)

static xPOTCAR	loadFromFile (const std::filesystem::path &path)

static xPOTCAR	loadFromString (const std::string &content)

Detailed Description

Definition at line 999 of file aflow.h.

Constructor & Destructor Documentation

◆ xPOTCAR() [1/5]

xPOTCAR::xPOTCAR ( std::ostream & oss = std::cout )

◆ xPOTCAR() [2/5]

xPOTCAR::xPOTCAR	(	std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

◆ xPOTCAR() [3/5]

xPOTCAR::xPOTCAR	(	const std::string &	fileIN,
		bool	= true,
		std::ostream &	oss = std::cout )

◆ xPOTCAR() [4/5]

xPOTCAR::xPOTCAR	(	const std::string &	fileIN,
		std::ofstream &	FileMESSAGE,
		bool	= true,
		std::ostream &	oss = std::cout )

◆ ~xPOTCAR()

xPOTCAR::~xPOTCAR ( )

◆ xPOTCAR() [5/5]

xPOTCAR::xPOTCAR ( const xPOTCAR & b )

Member Function Documentation

◆ initialize() [1/3]

bool xPOTCAR::initialize	(	const std::string &	fileIN,
		std::ostream &	oss,
		bool	= true )

◆ initialize() [2/3]

bool xPOTCAR::initialize	(	const std::string &	fileIN,
		std::ofstream &	FileMESSAGE,
		std::ostream &	oss,
		bool	= true )

◆ initialize() [3/3]

bool xPOTCAR::initialize	(	const std::string &	fileIN,
		bool	= true )

◆ operator=()

const xPOTCAR & xPOTCAR::operator= ( const xPOTCAR & b )

◆ clear()

void xPOTCAR::clear ( )

◆ GetProperties() [1/2]

bool xPOTCAR::GetProperties	(	const std::stringstream &	stringstreamIN,
		bool	= true )

◆ GetProperties() [2/2]

bool xPOTCAR::GetProperties	(	const std::string &	stringIN,
		bool	= true )

◆ GetPropertiesFile()

bool xPOTCAR::GetPropertiesFile	(	const std::string &	fileIN,
		bool	= true )

◆ GetPropertiesUrlFile()

bool xPOTCAR::GetPropertiesUrlFile	(	const std::string &	url,
		const std::string &	file,
		bool	= true )

◆ serialize()

aurostd::JSON::object xPOTCAR::serialize ( ) const

nodiscardoverrideprotectedvirtual

Performs the actual serialization of members.

Implements JsonSerializable< xPOTCAR >.

◆ deserialize()

xPOTCAR xPOTCAR::deserialize ( const aurostd::JSON::object & jo )

overrideprotectedvirtual

Performs the actual deserialization of members.

Implements JsonSerializable< xPOTCAR >.

◆ getJsonID()

std::string xPOTCAR::getJsonID ( ) const

inlinenodiscardoverrideprotectedvirtual

Returns the string ID of the class.

Implements JsonSerializable< xPOTCAR >.

Definition at line 1071 of file aflow.h.

◆ free()

void xPOTCAR::free ( )

private

◆ copy()

void xPOTCAR::copy ( const xPOTCAR & b )

private

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	,
		const xPOTCAR &	)

friend

Member Data Documentation

◆ m_initialized

bool xPOTCAR::m_initialized

Definition at line 1014 of file aflow.h.

◆ content

std::string xPOTCAR::content

Definition at line 1017 of file aflow.h.

◆ vcontent

std::vector<std::string> xPOTCAR::vcontent

Definition at line 1018 of file aflow.h.

◆ filename

std::string xPOTCAR::filename

Definition at line 1019 of file aflow.h.

◆ title

std::string xPOTCAR::title

Definition at line 1020 of file aflow.h.

◆ POTCAR_PAW

bool xPOTCAR::POTCAR_PAW

Definition at line 1021 of file aflow.h.

◆ POTCAR_TYPE

std::string xPOTCAR::POTCAR_TYPE

Definition at line 1022 of file aflow.h.

◆ POTCAR_KINETIC

bool xPOTCAR::POTCAR_KINETIC

Definition at line 1023 of file aflow.h.

◆ POTCAR_GW

bool xPOTCAR::POTCAR_GW

Definition at line 1024 of file aflow.h.

◆ POTCAR_AE

bool xPOTCAR::POTCAR_AE

Definition at line 1025 of file aflow.h.

◆ ENMAX

double xPOTCAR::ENMAX

Definition at line 1026 of file aflow.h.

◆ vENMAX

std::vector<double> xPOTCAR::vENMAX

Definition at line 1027 of file aflow.h.

◆ ENMIN

double xPOTCAR::ENMIN

Definition at line 1028 of file aflow.h.

◆ vENMIN

std::vector<double> xPOTCAR::vENMIN

Definition at line 1029 of file aflow.h.

◆ POMASS_sum

double xPOTCAR::POMASS_sum

Definition at line 1030 of file aflow.h.

◆ POMASS_min

double xPOTCAR::POMASS_min

Definition at line 1030 of file aflow.h.

◆ POMASS_max

double xPOTCAR::POMASS_max

Definition at line 1030 of file aflow.h.

◆ vPOMASS

std::vector<double> xPOTCAR::vPOMASS

Definition at line 1031 of file aflow.h.

◆ ZVAL_sum

double xPOTCAR::ZVAL_sum

Definition at line 1032 of file aflow.h.

◆ ZVAL_min

double xPOTCAR::ZVAL_min

Definition at line 1032 of file aflow.h.

◆ ZVAL_max

double xPOTCAR::ZVAL_max

Definition at line 1032 of file aflow.h.

◆ vZVAL

std::vector<double> xPOTCAR::vZVAL

Definition at line 1033 of file aflow.h.

◆ EATOM_min

double xPOTCAR::EATOM_min

Definition at line 1034 of file aflow.h.

◆ EATOM_max

double xPOTCAR::EATOM_max

Definition at line 1034 of file aflow.h.

◆ vEATOM

std::vector<double> xPOTCAR::vEATOM

Definition at line 1035 of file aflow.h.

◆ RCORE_min

double xPOTCAR::RCORE_min

Definition at line 1036 of file aflow.h.

◆ RCORE_max

double xPOTCAR::RCORE_max

Definition at line 1036 of file aflow.h.

◆ vRCORE

std::vector<double> xPOTCAR::vRCORE

Definition at line 1037 of file aflow.h.

◆ RWIGS_min

double xPOTCAR::RWIGS_min

Definition at line 1038 of file aflow.h.

◆ RWIGS_max

double xPOTCAR::RWIGS_max

Definition at line 1038 of file aflow.h.

◆ vRWIGS

std::vector<double> xPOTCAR::vRWIGS

Definition at line 1039 of file aflow.h.

◆ EAUG_min

double xPOTCAR::EAUG_min

Definition at line 1040 of file aflow.h.

◆ EAUG_max

double xPOTCAR::EAUG_max

Definition at line 1040 of file aflow.h.

◆ vEAUG

std::vector<double> xPOTCAR::vEAUG

Definition at line 1041 of file aflow.h.

◆ RAUG_min

double xPOTCAR::RAUG_min

Definition at line 1042 of file aflow.h.

◆ RAUG_max

double xPOTCAR::RAUG_max

Definition at line 1042 of file aflow.h.

◆ vRAUG

std::vector<double> xPOTCAR::vRAUG

Definition at line 1043 of file aflow.h.

◆ RMAX_min

double xPOTCAR::RMAX_min

Definition at line 1044 of file aflow.h.

◆ RMAX_max

double xPOTCAR::RMAX_max

Definition at line 1044 of file aflow.h.

◆ vRMAX

std::vector<double> xPOTCAR::vRMAX

Definition at line 1045 of file aflow.h.

◆ vTITEL

std::vector<std::string> xPOTCAR::vTITEL

Definition at line 1046 of file aflow.h.

◆ vLEXCH

std::vector<std::string> xPOTCAR::vLEXCH

Definition at line 1047 of file aflow.h.

◆ pp_type

std::string xPOTCAR::pp_type

Definition at line 1048 of file aflow.h.

◆ species

std::vector<std::string> xPOTCAR::species

Definition at line 1049 of file aflow.h.

◆ species_Z

std::vector<int> xPOTCAR::species_Z

Definition at line 1050 of file aflow.h.

◆ species_pp

std::vector<std::string> xPOTCAR::species_pp

Definition at line 1051 of file aflow.h.

◆ species_pp_type

std::vector<std::string> xPOTCAR::species_pp_type

Definition at line 1052 of file aflow.h.

◆ species_pp_version

std::vector<std::string> xPOTCAR::species_pp_version

Definition at line 1053 of file aflow.h.

◆ species_pp_AUID

std::vector<std::string> xPOTCAR::species_pp_AUID

Definition at line 1054 of file aflow.h.

◆ species_pp_AUID_collisions

std::vector<std::string> xPOTCAR::species_pp_AUID_collisions

Definition at line 1055 of file aflow.h.

◆ species_pp_groundstate_energy

std::vector<double> xPOTCAR::species_pp_groundstate_energy

Definition at line 1056 of file aflow.h.

◆ species_pp_groundstate_structure

std::vector<std::string> xPOTCAR::species_pp_groundstate_structure

Definition at line 1057 of file aflow.h.

◆ AUID

std::string xPOTCAR::AUID

Definition at line 1063 of file aflow.h.

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

/Users/nathan/Projects/AFLOW4/src/aflow.h

Public Member Functions

Public Attributes

Protected Member Functions

Private Member Functions

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ xPOTCAR() [1/5]

◆ xPOTCAR() [2/5]

◆ xPOTCAR() [3/5]

◆ xPOTCAR() [4/5]

◆ ~xPOTCAR()

◆ xPOTCAR() [5/5]

Member Function Documentation

◆ initialize() [1/3]

◆ initialize() [2/3]

◆ initialize() [3/3]

◆ operator=()

◆ clear()

◆ GetProperties() [1/2]

◆ GetProperties() [2/2]

◆ GetPropertiesFile()

◆ GetPropertiesUrlFile()

◆ serialize()

◆ deserialize()

◆ getJsonID()

◆ free()

◆ copy()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ m_initialized

◆ content

◆ vcontent

◆ filename

◆ title

◆ POTCAR_PAW

◆ POTCAR_TYPE

◆ POTCAR_KINETIC

◆ POTCAR_GW

◆ POTCAR_AE

◆ ENMAX

◆ vENMAX

◆ ENMIN

◆ vENMIN

◆ POMASS_sum

◆ POMASS_min

◆ POMASS_max

◆ vPOMASS

◆ ZVAL_sum

◆ ZVAL_min

◆ ZVAL_max

◆ vZVAL

◆ EATOM_min

◆ EATOM_max

◆ vEATOM

◆ RCORE_min

◆ RCORE_max

◆ vRCORE

◆ RWIGS_min

◆ RWIGS_max

◆ vRWIGS

◆ EAUG_min

◆ EAUG_max

◆ vEAUG

◆ RAUG_min

◆ RAUG_max

◆ vRAUG

◆ RMAX_min

◆ RMAX_max

◆ vRMAX

◆ vTITEL

◆ vLEXCH

◆ pp_type

◆ species

◆ species_Z

◆ species_pp

◆ species_pp_type

◆ species_pp_version