#include <VaspIO.hh>

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 40 of file VaspIO.hh.

Public Types
using	AtomName = std::string

using	SpeciesMode = xtal::SimpleStructure::SpeciesMode

Public Member Functions
	PrintPOSCAR (xtal::SimpleStructure _struc, std::string _title="", SpeciesMode _mode=SpeciesMode::ATOM)
	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::set< std::string > &	ignore ()
	Access set of atom names which should not be printed, such as for vacancies. More...

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

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

void	print (std::ostream &sout) const
	Print POSCAR to stream. More...

void	print (Log &sout) const
	Print POSCAR to log (enables indentation) More...

Private Attributes
std::string	m_title

SpeciesMode	m_species_mode

xtal::SimpleStructure	m_struc

std::vector< Index >	m_permute

double	m_scale

COORD_TYPE	m_coord_mode

bool	m_atom_names

bool	m_sel_dynamics

bool	m_append_atom_names

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

Member Typedef Documentation

◆ AtomName

using CASM::VaspIO::PrintPOSCAR::AtomName = std::string

Definition at line 42 of file VaspIO.hh.

◆ SpeciesMode

using CASM::VaspIO::PrintPOSCAR::SpeciesMode = xtal::SimpleStructure::SpeciesMode

Definition at line 44 of file VaspIO.hh.

Constructor & Destructor Documentation

◆ PrintPOSCAR()

CASM::VaspIO::PrintPOSCAR::PrintPOSCAR	(	xtal::SimpleStructure	_struc,
		std::string	_title = `""`,
		PrintPOSCAR::SpeciesMode	_mode = `SpeciesMode::ATOM`
	)

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

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
also adds displacements and deformation if they are present as DoF

Currently:

assumes molecules should be printed as their individual atoms.

Definition at line 32 of file VaspIO.cc.

Member Function Documentation

◆ ignore() [1/2]

std::set<std::string>& CASM::VaspIO::PrintPOSCAR::ignore ( )

inline

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

Definition at line 98 of file VaspIO.hh.

◆ ignore() [2/2]

const std::set<std::string>& CASM::VaspIO::PrintPOSCAR::ignore ( ) const

inline

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

Definition at line 102 of file VaspIO.hh.

◆ print() [1/2]

void CASM::VaspIO::PrintPOSCAR::print ( Log & sout ) const

Print POSCAR to log (enables indentation)

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

Definition at line 66 of file VaspIO.cc.

◆ print() [2/2]

void CASM::VaspIO::PrintPOSCAR::print ( std::ostream & sout ) const

Print POSCAR to stream.

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

Definition at line 56 of file VaspIO.cc.

◆ set_append_atom_names_off()

void CASM::VaspIO::PrintPOSCAR::set_append_atom_names_off ( )

inline

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

Definition at line 91 of file VaspIO.hh.

◆ set_append_atom_names_on()

void CASM::VaspIO::PrintPOSCAR::set_append_atom_names_on ( )

inline

Append atom name to end of each coordinate line.

Definition at line 94 of file VaspIO.hh.

◆ set_atom_names_off()

void CASM::VaspIO::PrintPOSCAR::set_atom_names_off ( )

inline

Do not print atom names line.

Definition at line 85 of file VaspIO.hh.

◆ set_atom_names_on()

void CASM::VaspIO::PrintPOSCAR::set_atom_names_on ( )

inline

Print atom names line.

Definition at line 88 of file VaspIO.hh.

◆ set_cart()

void CASM::VaspIO::PrintPOSCAR::set_cart ( )

inline

Set coordinate mode to Cartesian.

Definition at line 73 of file VaspIO.hh.

◆ set_coord_mode()

void CASM::VaspIO::PrintPOSCAR::set_coord_mode ( COORD_TYPE mode )

inline

Set coordinate mode.

Definition at line 76 of file VaspIO.hh.

◆ set_direct()

void CASM::VaspIO::PrintPOSCAR::set_direct ( )

inline

Set coordinate mode to Direct (fractional)

Definition at line 67 of file VaspIO.hh.

◆ set_frac()

void CASM::VaspIO::PrintPOSCAR::set_frac ( )

inline

Set coordinate mode to fractional (Direct)

Definition at line 70 of file VaspIO.hh.

◆ set_scale()

void CASM::VaspIO::PrintPOSCAR::set_scale ( double s )

inline

Set scaling factor.

Definition at line 64 of file VaspIO.hh.

◆ set_selective_dynamics_off()

void CASM::VaspIO::PrintPOSCAR::set_selective_dynamics_off ( )

inline

Set selective dynamics off.

Definition at line 79 of file VaspIO.hh.

◆ set_selective_dynamics_on()

void CASM::VaspIO::PrintPOSCAR::set_selective_dynamics_on ( )

inline

Set selective dynamics on.

Definition at line 82 of file VaspIO.hh.

◆ set_title()

void CASM::VaspIO::PrintPOSCAR::set_title ( std::string title )

inline

Set title.

Definition at line 61 of file VaspIO.hh.

◆ sort()

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

Default sort is by atom name.

Default sort is by species name.

Definition at line 50 of file VaspIO.cc.

Member Data Documentation

◆ m_append_atom_names

bool CASM::VaspIO::PrintPOSCAR::m_append_atom_names

private

Definition at line 124 of file VaspIO.hh.

◆ m_atom_names

bool CASM::VaspIO::PrintPOSCAR::m_atom_names

private

Definition at line 122 of file VaspIO.hh.

◆ m_coord_mode

COORD_TYPE CASM::VaspIO::PrintPOSCAR::m_coord_mode

private

Definition at line 121 of file VaspIO.hh.

◆ m_ignore

std::set<std::string> CASM::VaspIO::PrintPOSCAR::m_ignore

private

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

Definition at line 128 of file VaspIO.hh.

◆ m_permute

std::vector<Index> CASM::VaspIO::PrintPOSCAR::m_permute

private

Definition at line 118 of file VaspIO.hh.

◆ m_scale

double CASM::VaspIO::PrintPOSCAR::m_scale

private

Definition at line 120 of file VaspIO.hh.

◆ m_sel_dynamics

bool CASM::VaspIO::PrintPOSCAR::m_sel_dynamics

private

Definition at line 123 of file VaspIO.hh.

◆ m_species_mode

SpeciesMode CASM::VaspIO::PrintPOSCAR::m_species_mode

private

Definition at line 115 of file VaspIO.hh.

◆ m_struc

xtal::SimpleStructure CASM::VaspIO::PrintPOSCAR::m_struc

private

Definition at line 117 of file VaspIO.hh.

◆ m_title

std::string CASM::VaspIO::PrintPOSCAR::m_title

private

Definition at line 114 of file VaspIO.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/crystallography/io/VaspIO.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/crystallography/io/VaspIO.cc

Detailed Description

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ AtomName

◆ SpeciesMode

Constructor & Destructor Documentation

◆ PrintPOSCAR()

Member Function Documentation

◆ ignore() [1/2]

◆ ignore() [2/2]

◆ print() [1/2]

◆ print() [2/2]

◆ set_append_atom_names_off()

◆ set_append_atom_names_on()

◆ set_atom_names_off()

◆ set_atom_names_on()

◆ set_cart()

◆ set_coord_mode()

◆ set_direct()

◆ set_frac()

◆ set_scale()

◆ set_selective_dynamics_off()

◆ set_selective_dynamics_on()

◆ set_title()

◆ sort()

Member Data Documentation

◆ m_append_atom_names

◆ m_atom_names

◆ m_coord_mode

◆ m_ignore

◆ m_permute

◆ m_scale

◆ m_sel_dynamics

◆ m_species_mode

◆ m_struc

◆ m_title