#include <dftb_gen.h>

Public Member Functions
	DftbGenFormat ()

void	parse (const std::string &)

void	parse (std::istream &)

void	write (const std::string &)

void	write (std::ostream &)

size_t	num_atoms () const

const IVec &	atomic_numbers () const

const Mat3N &	positions () const

bool	is_periodic () const

std::optional< occ::crystal::Crystal >	crystal () const

std::optional< occ::core::Molecule >	molecule () const

void	set_molecule (const occ::core::Molecule &)

void	set_crystal (const occ::crystal::Crystal &)

Static Public Member Functions
static bool	is_likely_gen_filename (const std::string &)

Constructor & Destructor Documentation

◆ DftbGenFormat()

occ::io::DftbGenFormat::DftbGenFormat ( )

Member Function Documentation

◆ atomic_numbers()

const IVec & occ::io::DftbGenFormat::atomic_numbers ( ) const

◆ crystal()

std::optional< occ::crystal::Crystal > occ::io::DftbGenFormat::crystal ( ) const

◆ is_likely_gen_filename()

static bool occ::io::DftbGenFormat::is_likely_gen_filename ( const std::string & )

static

◆ is_periodic()

bool occ::io::DftbGenFormat::is_periodic ( ) const

◆ molecule()

std::optional< occ::core::Molecule > occ::io::DftbGenFormat::molecule ( ) const

◆ num_atoms()

size_t occ::io::DftbGenFormat::num_atoms ( ) const

inline

◆ parse() [1/2]

void occ::io::DftbGenFormat::parse ( const std::string & )

◆ parse() [2/2]

void occ::io::DftbGenFormat::parse ( std::istream & )

◆ positions()

const Mat3N & occ::io::DftbGenFormat::positions ( ) const

◆ set_crystal()

void occ::io::DftbGenFormat::set_crystal ( const occ::crystal::Crystal & )

◆ set_molecule()

void occ::io::DftbGenFormat::set_molecule ( const occ::core::Molecule & )

◆ write() [1/2]

void occ::io::DftbGenFormat::write ( const std::string & )

◆ write() [2/2]

void occ::io::DftbGenFormat::write ( std::ostream & )

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

/home/runner/work/occ/occ/include/occ/io/dftb_gen.h

Public Member Functions

Static Public Member Functions