Struct bader::io::vasp::Vasp

pub struct Vasp {}

The VASP file format for reading/writing CHG, PARCHG and CHGCARs.

Trait Implementations

impl FileFormat for Vasp

fn read(&self, filename: String) -> ReadFunction

Read a VASP density.

fn to_atoms(&self, atoms_text: String) -> Atoms

Read atom information.

fn write( &self, atoms: &Atoms, data: Vec<Option<f64>>, filename: String, visible_pbar: bool ) -> Result<()>

Write a CHGCAR from a vector of options where None will be written as zero.

fn coordinate_format(&self, coords: [f64; 3]) -> (String, String, String)

Deals with fortran indexing.

fn init( &self, args: &Args ) -> (Vec<Vec<f64>>, Vec<f64>, Atoms, [usize; 3], [f64; 3])

Returns the parts required to build Grid and Atoms structures.