#include <VaspIO.hh>

Inheritance diagram for CASM::VaspIO::vaspio_impl::PrintPOSCARBase:

Detailed Description

Definition at line 85 of file VaspIO.hh.

Public Member Functions
	PrintPOSCARBase ()
	Construct PrintPOSCAR object. More...

	PrintPOSCARBase (const Lattice &lat)
	Construct PrintPOSCAR object. More...

void	set_title (std::string title)
	Set title. More...

void	set_scale (double s)
	Set scaling factor. More...

void	set_direct ()
	Set coordinate mode to Direct (fractional) More...

void	set_frac ()
	Set coordinate mode to fractional (Direct) More...

void	set_cart ()
	Set coordinate mode to Cartesian. More...

void	set_coord_mode (COORD_TYPE mode)
	Set coordinate mode. More...

void	set_selective_dynamics_off ()
	Set selective dynamics off. More...

void	set_selective_dynamics_on ()
	Set selective dynamics on. More...

void	set_atom_names_off ()
	Do not print atom names line. More...

void	set_atom_names_on ()
	Print atom names line. More...

void	set_append_atom_names_off ()
	Do not append atom name to end of each coordinate line. More...

void	set_append_atom_names_on ()
	Append atom name to end of each coordinate line. More...

std::vector< std::string > &	ignore ()
	Access vector of atom names which should not be printed, such as for vacancies. More...

const std::vector< std::string > &	ignore () const
	const Access vector of atom names which should not be printed, such as for vacancies More...

Protected Member Functions
template<typename TupleIterator >
void	_print (std::ostream &sout, TupleIterator begin, TupleIterator end)
	Print POSCAR, provide a range of std::tuple<Atom name, Coordinate, SelectiveDynamics> More...

Private Attributes
std::string	m_title

double	m_scale

COORD_TYPE	m_coord_mode

bool	m_atom_names

bool	m_sel_dynamics

bool	m_append_atom_names

Lattice	m_lat

std::vector< std::string >	m_ignore
	List of atom names which should not be printed (primarily for vacancies) More...

Constructor & Destructor Documentation

CASM::VaspIO::vaspio_impl::PrintPOSCARBase::PrintPOSCARBase ( )

inline

Construct PrintPOSCAR object.

By default:

title = ""
scale = 1.0
coordinate mode = frac (Direct)
atom names line is printed
No selective dynamics
atom names appended to each coordinate line
{"Va", "va", "VA"} atoms ignored

Definition at line 100 of file VaspIO.hh.

CASM::VaspIO::vaspio_impl::PrintPOSCARBase::PrintPOSCARBase ( const Lattice & lat )

inline

Construct PrintPOSCAR object.

By default:

title = ""
scale = 1.0
coordinate mode = frac (Direct)
atom names line is printed
No selective dynamics
atom names appended to each coordinate line

Definition at line 118 of file VaspIO.hh.

Member Function Documentation

template<typename TupleIterator >

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::_print	(	std::ostream &	sout,
		TupleIterator	begin,
		TupleIterator	end
	)

protected

Print POSCAR, provide a range of std::tuple<Atom name, Coordinate, SelectiveDynamics>

Print POSCAR, providing a range of std::tuple<AtomName, Coordinate, SelectiveDynamics>

Definition at line 296 of file VaspIO.hh.

std::vector<std::string>& CASM::VaspIO::vaspio_impl::PrintPOSCARBase::ignore ( )

inline

Access vector of atom names which should not be printed, such as for vacancies.

Definition at line 183 of file VaspIO.hh.

const std::vector<std::string>& CASM::VaspIO::vaspio_impl::PrintPOSCARBase::ignore ( ) const

inline

const Access vector of atom names which should not be printed, such as for vacancies

Definition at line 188 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_append_atom_names_off ( )

inline

Do not append atom name to end of each coordinate line.

Definition at line 173 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_append_atom_names_on ( )

inline

Append atom name to end of each coordinate line.

Definition at line 178 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_atom_names_off ( )

inline

Do not print atom names line.

Definition at line 163 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_atom_names_on ( )

inline

Print atom names line.

Definition at line 168 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_cart ( )

inline

Set coordinate mode to Cartesian.

Definition at line 143 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_coord_mode ( COORD_TYPE mode )

inline

Set coordinate mode.

Definition at line 148 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_direct ( )

inline

Set coordinate mode to Direct (fractional)

Definition at line 134 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_frac ( )

inline

Set coordinate mode to fractional (Direct)

Definition at line 138 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_scale ( double s )

inline

Set scaling factor.

Definition at line 129 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_selective_dynamics_off ( )

inline

Set selective dynamics off.

Definition at line 153 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_selective_dynamics_on ( )

inline

Set selective dynamics on.

Definition at line 158 of file VaspIO.hh.

void CASM::VaspIO::vaspio_impl::PrintPOSCARBase::set_title ( std::string title )

inline

Set title.

Definition at line 124 of file VaspIO.hh.

Member Data Documentation

bool CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_append_atom_names

private

Definition at line 206 of file VaspIO.hh.

bool CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_atom_names

private

Definition at line 204 of file VaspIO.hh.

COORD_TYPE CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_coord_mode

private

Definition at line 203 of file VaspIO.hh.

std::vector<std::string> CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_ignore

private

List of atom names which should not be printed (primarily for vacancies)

Definition at line 210 of file VaspIO.hh.

Lattice CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_lat

private

Definition at line 207 of file VaspIO.hh.

double CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_scale

private

Definition at line 202 of file VaspIO.hh.

bool CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_sel_dynamics

private

Definition at line 205 of file VaspIO.hh.

std::string CASM::VaspIO::vaspio_impl::PrintPOSCARBase::m_title

private

Definition at line 201 of file VaspIO.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/casm_io/VaspIO.hh

Detailed Description

Public Member Functions

Protected Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation