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//! Structure formats accepted by `convert`, `supercell` and `slab`.
use clap::ValueEnum;
/// A structure format the CLI can read and write.
#[derive(Clone, Copy, Debug, PartialEq, Eq, ValueEnum)]
pub(crate) enum StructureFormat {
/// Crystallographic Information File.
Cif,
/// VASP POSCAR/CONTCAR.
Poscar,
/// Plain or extended XYZ.
Xyz,
/// pymatgen Structure JSON.
PmgJson,
/// CSSR, as read by Zeo++.
Cssr,
/// DFTB+ GEN geometry.
Gen,
/// LAMMPS data file.
Lammps,
/// SHELX .res/.ins.
Shelx,
/// PDB, write-only.
Pdb,
}
impl StructureFormat {
/// Format name understood by `xtalforge_io`.
pub(crate) const fn name(self) -> &'static str {
match self {
Self::Cif => "cif",
Self::Poscar => "poscar",
Self::Xyz => "xyz",
Self::PmgJson => "pmg-json",
Self::Cssr => "cssr",
Self::Gen => "gen",
Self::Lammps => "lammps-data",
Self::Shelx => "shelx",
Self::Pdb => "pdb",
}
}
/// Format inferred from a file extension.
pub(crate) fn from_path(path: &str) -> Option<Self> {
let extension = std::path::Path::new(path)
.extension()
.and_then(std::ffi::OsStr::to_str)?
.to_ascii_lowercase();
match extension.as_str() {
"cif" => Some(Self::Cif),
"poscar" | "contcar" | "vasp" => Some(Self::Poscar),
"xyz" | "extxyz" => Some(Self::Xyz),
"json" => Some(Self::PmgJson),
"cssr" => Some(Self::Cssr),
"gen" => Some(Self::Gen),
"data" | "lmp" => Some(Self::Lammps),
"res" | "ins" => Some(Self::Shelx),
"pdb" => Some(Self::Pdb),
_ => None,
}
}
}
/// A picture format the CLI can write.
#[derive(Clone, Copy, Debug, PartialEq, Eq, ValueEnum)]
pub(crate) enum PictureFormat {
/// Vector document.
Svg,
/// Raster image.
Png,
}