Struct Select 

pub struct Select {

    pub traj_id: Option<TrajId>,
    pub natoms_min: Option<u32>,
    pub natoms_max: Option<u32>,
    pub symbols_all: Vec<String>,
    pub content_hash: Option<[u8; 16]>,
    pub energy_min: Option<f64>,
    pub energy_max: Option<f64>,
    pub fmax_min: Option<f64>,
    pub fmax_max: Option<f64>,
    pub mass_min: Option<f64>,
    pub mass_max: Option<f64>,
    pub volume_min: Option<f64>,
    pub volume_max: Option<f64>,
    pub pbc_exact: Option<[bool; 3]>,
    pub time_min: Option<f64>,
    pub time_max: Option<f64>,
    pub timestep_min: Option<f64>,
    pub timestep_max: Option<f64>,
    pub frame_index_min: Option<f64>,
    pub frame_index_max: Option<f64>,
    pub neb_bead_min: Option<f64>,
    pub neb_bead_max: Option<f64>,
    pub neb_band_min: Option<f64>,
    pub neb_band_max: Option<f64>,
    pub charge_min: Option<f64>,
    pub charge_max: Option<f64>,
    pub magmom_min: Option<f64>,
    pub magmom_max: Option<f64>,
    pub element_count_min: Vec<(String, u32)>,
    pub element_count_exact: Vec<(String, u32)>,
    pub exact_formula: Option<String>,
    pub require_forces: bool,
    pub require_velocities: bool,
    pub require_energy: bool,
    pub limit: Option<usize>,
}

Non-SQL selection builder (ASE.db-competitive campaign filters via secondary indexes).

Fields

traj_id: Option<TrajId>

natoms_min: Option<u32>

natoms_max: Option<u32>

symbols_all: Vec<String>

content_hash: Option<[u8; 16]>

energy_min: Option<f64>

energy_max: Option<f64>

fmax_min: Option<f64>

fmax_max: Option<f64>

mass_min: Option<f64>

mass_max: Option<f64>

volume_min: Option<f64>

volume_max: Option<f64>

pbc_exact: Option<[bool; 3]>

Exact PBC mask from metadata (pbc); frames without pbc key never match.

time_min: Option<f64>

time_max: Option<f64>

timestep_min: Option<f64>

timestep_max: Option<f64>

frame_index_min: Option<f64>

frame_index_max: Option<f64>

neb_bead_min: Option<f64>

neb_bead_max: Option<f64>

neb_band_min: Option<f64>

neb_band_max: Option<f64>

charge_min: Option<f64>

charge_max: Option<f64>

magmom_min: Option<f64>

magmom_max: Option<f64>

element_count_min: Vec<(String, u32)>

element_count_exact: Vec<(String, u32)>

exact_formula: Option<String>

require_forces: bool

require_velocities: bool

require_energy: bool

limit: Option<usize>

Implementations

impl Select

pub fn new() -> Self

pub fn trajectory(self, id: TrajId) -> Self

pub fn natoms_range(self, min: u32, max: u32) -> Self

pub fn require_symbol(self, s: impl Into<String>) -> Self

pub fn exact_hash(self, hash: [u8; 16]) -> Self

pub fn energy_range(self, min: f64, max: f64) -> Self

pub fn fmax_range(self, min: f64, max: f64) -> Self

pub fn mass_range(self, min: f64, max: f64) -> Self

pub fn volume_range(self, min: f64, max: f64) -> Self

pub fn pbc(self, xyz: [bool; 3]) -> Self

pub fn time_range(self, min: f64, max: f64) -> Self

pub fn timestep_range(self, min: f64, max: f64) -> Self

pub fn frame_index_range(self, min: f64, max: f64) -> Self

pub fn neb_bead_range(self, min: f64, max: f64) -> Self

pub fn neb_band_range(self, min: f64, max: f64) -> Self

pub fn charge_range(self, min: f64, max: f64) -> Self

pub fn magmom_range(self, min: f64, max: f64) -> Self

pub fn element_min(self, symbol: impl Into<String>, count: u32) -> Self

pub fn element_exact(self, symbol: impl Into<String>, count: u32) -> Self

pub fn exact_composition(self, formula: impl Into<String>) -> Self

pub fn require_forces(self) -> Self

pub fn require_velocities(self) -> Self

pub fn require_energy(self) -> Self

pub fn limit(self, n: usize) -> Self

Trait Implementations

impl Clone for Select

fn clone(&self) -> Select

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Select

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

Formats the value using the given formatter.

impl Default for Select

fn default() -> Select

Returns the “default value” for a type.