Struct PoscarStructure 

pub struct PoscarStructure {
    pub comment: String,
    pub scale: f64,
    pub lattice: [[f64; 3]; 3],
    pub species: Vec<String>,
    pub counts: Vec<usize>,
    pub selective_dynamics: bool,
    pub is_direct: bool,
    pub positions: Vec<[f64; 3]>,
    pub sd_flags: Option<Vec<[bool; 3]>>,
    pub magmom: Option<Vec<f64>>,
    pub forces: Option<Vec<[f64; 3]>>,
}

A richer POSCAR structure that captures VASP-specific extensions.

Unlike CrystalStructure (which maps to CIF), this struct preserves VASP-specific fields: selective dynamics flags, per-atom magnetic moments, and ionic forces parsed from a companion OUTCAR file.

Fields

comment: String

Comment line (first line of the POSCAR file).

scale: f64

Universal scale factor (already applied to lattice).

lattice: [[f64; 3]; 3]

Lattice vectors as row matrix (in Å after scale).

species: Vec<String>

Element symbols for each species (VASP5+ format; empty for VASP4).

counts: Vec<usize>

Number of atoms per species.

selective_dynamics: bool

Whether selective dynamics mode is active.

is_direct: bool

Coordinate mode: true = Direct (fractional), false = Cartesian.

positions: Vec<[f64; 3]>

Atom fractional (or Cartesian) positions, in species order.

sd_flags: Option<Vec<[bool; 3]>>

Per-atom selective-dynamics flags [x_free, y_free, z_free]. None if selective dynamics were not specified.

magmom: Option<Vec<f64>>

Per-atom magnetic moments parsed from # MAGMOM = ... annotation. None if not present.

forces: Option<Vec<[f64; 3]>>

Ionic forces in eV/Å parsed from a companion OUTCAR file. None if not available.

Implementations

impl PoscarStructure

pub fn to_crystal_structure(&self) -> CrystalStructure

Convert to a CrystalStructure (drops VASP-specific fields).

pub fn to_poscar_string(&self) -> String

Write this structure to a POSCAR-formatted string.

Trait Implementations

impl Clone for PoscarStructure

fn clone(&self) -> PoscarStructure

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PoscarStructure

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

Formats the value using the given formatter.