#include <VaspIO.hh>

Inheritance diagram for CASM::VaspIO::PrintPOSCAR:

Detailed Description

Print POSCAR with formating options.

Example:

std::ostream file("POSCAR");
Configuration config;
PrintPOSCAR printer(config);
printer.title("My system");
printer.set_cart();
printer.sort();
printer.print(file);
file.close();

Definition at line 232 of file VaspIO.hh.

Public Types
typedef std::string	AtomName

typedef std::tuple< AtomName, Coordinate, SelectiveDynamics >	tuple_type
	Atom name, Coordinate, SelectiveDynamics. More...

typedef std::vector < tuple_type >::iterator	iterator

typedef std::vector < tuple_type >::const_iterator	const_iterator

Public Member Functions
	PrintPOSCAR (const BasicStructure< Site > &struc)
	Construct PrintPOSCAR object. More...

	PrintPOSCAR (const Configuration &config)
	Construct PrintPOSCAR object. More...

	PrintPOSCAR (const Supercell &scel, const ConfigDoF &configdof)
	Construct PrintPOSCAR object. More...

iterator	begin ()
	Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics) More...

iterator	end ()
	Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics) More...

const_iterator	cbegin () const
	Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics) More...

const_iterator	cend () const
	Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics) More...

void	sort ()
	Default sort is by atom name. More...

void	print (std::ostream &sout)
	Print POSCAR to stream. 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::vector< tuple_type >	m_atom_order
	(AtomName, Coordinate, SelectiveDynamics) More...

Member Typedef Documentation

typedef std::string CASM::VaspIO::PrintPOSCAR::AtomName

Definition at line 236 of file VaspIO.hh.

typedef std::vector<tuple_type>::const_iterator CASM::VaspIO::PrintPOSCAR::const_iterator

Definition at line 243 of file VaspIO.hh.

typedef std::vector<tuple_type>::iterator CASM::VaspIO::PrintPOSCAR::iterator

Definition at line 241 of file VaspIO.hh.

typedef std::tuple<AtomName, Coordinate, SelectiveDynamics> CASM::VaspIO::PrintPOSCAR::tuple_type

Atom name, Coordinate, SelectiveDynamics.

Definition at line 239 of file VaspIO.hh.

Constructor & Destructor Documentation

CASM::VaspIO::PrintPOSCAR::PrintPOSCAR ( const BasicStructure< Site > & struc )

inline

Construct PrintPOSCAR object.

By default:

title = struc.title
scale = 1.0
coordinate mode = frac (Direct)
atom names line is printed
Atoms printed in order appearing in the Structure. (No sorting by atom types)
No selective dynamics
{"Va", "va", "VA"} atoms not printed
not sorted

Currently:

no displacement
assumes all species are atomic

Definition at line 410 of file VaspIO.hh.

CASM::VaspIO::PrintPOSCAR::PrintPOSCAR ( const Configuration & config )

inline

Construct PrintPOSCAR object.

By default:

title = config.name()
scale = 1.0
coordinate mode = frac (Direct)
atom names line is printed
Atoms printed in order appearing in the Configuration. (No sorting by atom types)
No selective dynamics
{"Va", "va", "VA"} atoms not printed

Currently:

no displacement
assumes all species are atomic

Definition at line 442 of file VaspIO.hh.

CASM::VaspIO::PrintPOSCAR::PrintPOSCAR	(	const Supercell &	scel,
		const ConfigDoF &	configdof
	)

inline

Construct PrintPOSCAR object.

By default:

title = ""
scale = 1.0
coordinate mode = frac (Direct)
atom names line is printed
Atoms printed in order appearing in the ConfigDoF. (No sorting by atom types)
No selective dynamics
{"Va", "va", "VA"} atoms not printed

Currently:

no displacement
assumes all species are atomic

Definition at line 477 of file VaspIO.hh.

Member Function Documentation

template<typename TupleIterator >

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

protectedinherited

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.

iterator CASM::VaspIO::PrintPOSCAR::begin ( )

inline

Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics)

Definition at line 256 of file VaspIO.hh.

const_iterator CASM::VaspIO::PrintPOSCAR::cbegin ( ) const

inline

Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics)

Definition at line 266 of file VaspIO.hh.

const_iterator CASM::VaspIO::PrintPOSCAR::cend ( ) const

inline

Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics)

Definition at line 271 of file VaspIO.hh.

iterator CASM::VaspIO::PrintPOSCAR::end ( )

inline

Iterate over tuples of (AtomName, Coordinate, SelectiveDynamics)

Definition at line 261 of file VaspIO.hh.

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

inlineinherited

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

inlineinherited

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::PrintPOSCAR::print ( std::ostream & sout )

inline

Print POSCAR to stream.

Definition at line 509 of file VaspIO.hh.

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

inlineinherited

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 ( )

inlineinherited

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 ( )

inlineinherited

Do not print atom names line.

Definition at line 163 of file VaspIO.hh.

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

inlineinherited

Print atom names line.

Definition at line 168 of file VaspIO.hh.

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

inlineinherited

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 )

inlineinherited

Set coordinate mode.

Definition at line 148 of file VaspIO.hh.

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

inlineinherited

Set coordinate mode to Direct (fractional)

Definition at line 134 of file VaspIO.hh.

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

inlineinherited

Set coordinate mode to fractional (Direct)

Definition at line 138 of file VaspIO.hh.

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

inlineinherited

Set scaling factor.

Definition at line 129 of file VaspIO.hh.

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

inlineinherited

Set selective dynamics off.

Definition at line 153 of file VaspIO.hh.

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

inlineinherited

Set selective dynamics on.

Definition at line 158 of file VaspIO.hh.

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

inlineinherited

Set title.

Definition at line 124 of file VaspIO.hh.

void CASM::VaspIO::PrintPOSCAR::sort ( )

inline

Default sort is by atom name.

Default sort is by species name.

Definition at line 500 of file VaspIO.hh.

Member Data Documentation

std::vector<tuple_type> CASM::VaspIO::PrintPOSCAR::m_atom_order

private

(AtomName, Coordinate, SelectiveDynamics)

Definition at line 285 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 Types

Public Member Functions

Protected Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation