Struct chemrust_formats::StructureFile

pub struct StructureFile<T: ModelFormat> { /* private fields */ }

Implementations

impl StructureFile<Cell>

pub fn write_lattice_vectors(&self) -> String

pub fn write_atoms(&self) -> String

pub fn spin_total(&self) -> u8

pub fn get_final_cutoff_energy( &self, potentials_loc: &str ) -> Result<f64, Error>

pub fn export_geom_cell(&self) -> String

pub fn export_bs_cell(&self) -> String

impl StructureFile<Msi>

pub fn export_msi(&self) -> String

impl<T: ModelFormat> StructureFile<T>

pub fn new(lattice_model: BasicLatticeModel) -> Self

pub fn lattice_model(&self) -> &BasicLatticeModel

Trait Implementations

impl<T: Clone + ModelFormat> Clone for StructureFile<T>

fn clone(&self) -> StructureFile<T>

Returns a copy of the value.

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

Performs copy-assignment from source.

impl<T: Debug + ModelFormat> Debug for StructureFile<T>

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

Formats the value using the given formatter.

impl FileExport for StructureFile<Msi>

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

impl<T: ModelFormat> From<BasicLatticeModel> for StructureFile<T>

fn from(value: BasicLatticeModel) -> Self

Converts to this type from the input type.

impl From<StructureFile<Cell>> for StructureFile<Msi>

fn from(value: StructureFile<Cell>) -> Self

Converts to this type from the input type.