Struct CellDocument 

pub struct CellDocument { /* private fields */ }

A structure to represent the .cell file.

Implementations

impl CellDocument

pub fn new(model_description: CellEssentials) -> Self

pub fn parse_from_file<P: AsRef<Path>>( &self, file_path: P, ) -> Result<Self, CellParseError>

pub fn write_out<P: AsRef<Path>>(&self, path: P) -> Result<(), Error>

pub fn other_entries(&self) -> Option<&Vec<CellEntries>>

pub fn other_entries_mut(&mut self) -> &mut Option<Vec<CellEntries>>

pub fn set_entries(&mut self, entries: Option<Vec<CellEntries>>)

pub fn get_elements(&self) -> Vec<ElementSymbol>

pub fn total_spin(&self) -> u32

Get total spins of the species in cell Change! Accumulate all spins of species

pub fn model_description(&self) -> &CellEssentials

pub fn model_description_mut(&mut self) -> &mut CellEssentials

pub fn set_model_description(&mut self, model_description: CellEssentials)

pub fn get_potential_paths<P: AsRef<Path>>( &self, potentials_loc: P, ) -> Vec<PathBuf>

Trait Implementations

impl Clone for CellDocument

fn clone(&self) -> CellDocument

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl CrystalModel for CellDocument

fn get_cell_parameters(&self) -> &impl UnitCellParameters

fn get_atom_data(&self) -> &impl CoreAtomData

fn get_cell_parameters_mut(&mut self) -> &mut impl UnitCellParameters

fn get_atom_data_mut(&mut self) -> &mut impl CoreAtomData

impl Debug for CellDocument

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Display for CellDocument

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl SymmetryInfo for CellDocument

fn get_space_group_it_num(&self) -> u8

1-230

fn make_symmetry(&self) -> bool

fn get_space_group_hall_symbol(&self) -> HallSymbolNotation