xQMVASP Class Reference

#include <aflow.h>

Inheritance diagram for xQMVASP:

Public Member Functions
	xQMVASP (std::ostream &oss=std::cout)
	xQMVASP (std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
	xQMVASP (const std::string &fileIN, bool=true, std::ostream &oss=std::cout)
	xQMVASP (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)
	~xQMVASP ()
	xQMVASP (const xQMVASP &b)
const xQMVASP &	operator= (const xQMVASP &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< xQMVASP >
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
double	H_atom_relax
double	H_atom_static
std::vector< aurostd::xvector< double > >	vforces

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

Additional Inherited Members
Static Public Member Functions inherited from JsonSerializable< xQMVASP >
static xQMVASP	loadFromJson (const aurostd::JSON::object &jo)
static xQMVASP	loadFromFile (const std::filesystem::path &path)
static xQMVASP	loadFromString (const std::string &content)

Detailed Description

Definition at line 1275 of file aflow.h.

Constructor & Destructor Documentation

xQMVASP() [1/5]

xQMVASP::xQMVASP

(

std::ostream &

oss = std::cout

)

xQMVASP() [2/5]

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

xQMVASP() [3/5]

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

xQMVASP() [4/5]

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

~xQMVASP()

xQMVASP::~xQMVASP

(

)

xQMVASP() [5/5]

xQMVASP::xQMVASP

(

const xQMVASP &

b

)

Member Function Documentation

initialize() [1/3]

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

initialize() [2/3]

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

initialize() [3/3]

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

operator=()

const xQMVASP & xQMVASP::operator=

(

const xQMVASP &

b

)

clear()

void xQMVASP::clear

(

)

GetProperties() [1/2]

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

GetProperties() [2/2]

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

GetPropertiesFile()

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

GetPropertiesUrlFile()

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

serialize()

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

nodiscardoverrideprotectedvirtual

Performs the actual serialization of members.

Implements JsonSerializable< xQMVASP >.

deserialize()

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

overrideprotectedvirtual

Performs the actual deserialization of members.

Implements JsonSerializable< xQMVASP >.

getJsonID()

std::string xQMVASP::getJsonID ( ) const

inlinenodiscardoverrideprotectedvirtual

Returns the string ID of the class.

Implements JsonSerializable< xQMVASP >.

Definition at line 1308 of file aflow.h.

free()

void xQMVASP::free ( )

private

copy()

void xQMVASP::copy ( const xQMVASP & b )

private

Member Data Documentation

m_initialized

bool xQMVASP::m_initialized

Definition at line 1290 of file aflow.h.

content

std::string xQMVASP::content

Definition at line 1293 of file aflow.h.

vcontent

std::vector<std::string> xQMVASP::vcontent

Definition at line 1294 of file aflow.h.

filename

std::string xQMVASP::filename

Definition at line 1295 of file aflow.h.

H_atom_relax

double xQMVASP::H_atom_relax

Definition at line 1296 of file aflow.h.

H_atom_static

double xQMVASP::H_atom_static

Definition at line 1297 of file aflow.h.

vforces

std::vector<aurostd::xvector<double> > xQMVASP::vforces

Definition at line 1298 of file aflow.h.

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

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