Struct FrameIndexProjection 

pub struct FrameIndexProjection {

    pub n_atoms: u32,
    pub symbols: Vec<String>,
    pub species_counts: Vec<(String, u32)>,
    pub formula: String,
    pub energy: Option<f64>,
    pub fmax: Option<f64>,
    pub total_mass: Option<f64>,
    pub cell_volume: Option<f64>,
    pub pbc: Option<[bool; 3]>,
    pub sections_mask: u8,
    pub has_forces: bool,
    pub has_velocities: bool,
    pub has_energy: bool,
    pub time: Option<f64>,
    pub timestep: Option<f64>,
    pub frame_index: Option<f64>,
    pub neb_bead: Option<f64>,
    pub neb_band: Option<f64>,
    pub charge: Option<f64>,
    pub magmom: Option<f64>,
}

ASE.db-competitive / CON-derivable screening projection for one frame.

Fields

n_atoms: u32

symbols: Vec<String>

Distinct non-empty symbols (sorted via BTree insertion order of counts map).

species_counts: Vec<(String, u32)>

Per-element counts aligned with campaign idx_elem_count.

formula: String

Canonical multiset formula (Cu:2|H:2) or empty.

energy: Option<f64>

Finite energy only.

fmax: Option<f64>

Max force magnitude when forces present.

total_mass: Option<f64>

cell_volume: Option<f64>

pbc: Option<[bool; 3]>

Explicit PBC triple from metadata, if present.

sections_mask: u8

has_forces: bool

has_velocities: bool

has_energy: bool

time: Option<f64>

timestep: Option<f64>

frame_index: Option<f64>

neb_bead: Option<f64>

neb_band: Option<f64>

charge: Option<f64>

magmom: Option<f64>

Implementations

impl FrameIndexProjection

pub fn from_frame(frame: &ConFrame) -> Self

Build projection from a fully parsed frame (single source of truth for indexes).

Trait Implementations

impl Clone for FrameIndexProjection

fn clone(&self) -> FrameIndexProjection

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for FrameIndexProjection

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

Formats the value using the given formatter.

impl PartialEq for FrameIndexProjection

fn eq(&self, other: &FrameIndexProjection) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for FrameIndexProjection