Struct rest::geom_io::GeomCell

source · [−]

pub struct GeomCell {
    pub name: String,
    pub elem: Vec<String>,
    pub fix: Vec<bool>,
    pub unit: GeomUnit,
    pub position: MatrixFull<f64>,
    pub lattice: MatrixFull<f64>,
    pub nfree: usize,
    pub pbc: MOrC,
    pub rest: Vec<(usize, String)>,
}

Fields

name: Stringelem: Vec<String>fix: Vec<bool>unit: GeomUnitposition: MatrixFull<f64>lattice: MatrixFull<f64>nfree: usizepbc: MOrCrest: Vec<(usize, String)>

Implementations

impl GeomCell

pub fn new() -> GeomCell

pub fn copy(&mut self, name: String) -> GeomCell

pub fn get_nfree(&self) -> Result<usize>

pub fn get_elem(&self, index_a: usize) -> Result<String>

pub fn get_elems_iter(&mut self) -> Iter<'_, String>

pub fn calc_nuc_energy(&mut self) -> f64

pub fn get_fix(&self, index_a: usize) -> Result<bool>

pub fn get_relax_index(&self, index_a: usize) -> Result<usize>

pub fn parse_position(
position: &Vec<Value>,
unit: &GeomUnit
) -> Result<(Vec<String>, Vec<bool>, MatrixFull<f64>, usize)>

pub fn parse_lattice(
lattice: &Vec<Value>,
unit: &GeomUnit
) -> Result<MatrixFull<f64>>

pub fn to_numgrid_io(&self) -> Vec<(f64, f64, f64)>ⓘNotable traits for Vec<u8, A>`impl<A> Write for Vec<u8, A>where A: Allocator,`

Trait Implementations

impl Clone for GeomCell

fn clone(&self) -> GeomCell

Returns a copy of the value. Read more

1.0.0 · source

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

Performs copy-assignment from source. Read more

Auto Trait Implementations

impl RefUnwindSafe for GeomCell

impl Send for GeomCell

impl Sync for GeomCell

impl Unpin for GeomCell

impl UnwindSafe for GeomCell

Blanket Implementations

impl<T> Any for Twhere
T: 'static + ?Sized,

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fn is_in_subset(&self) -> bool

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