Struct Computed 

pub struct Computed { /* private fields */ }

The computed model properties by external application

Implementations

impl Computed

pub fn parse_all(output: &str) -> Result<Vec<Computed>>

Parse mulitple entries of Computed from string slice

pub fn is_empty(&self) -> bool

Return true if there is no useful properties

impl Computed

pub fn set_energy(&mut self, e: f64)

Set item energy.

pub fn set_forces(&mut self, f: Vec<[f64; 3]>)

Set item forces.

pub fn set_stress(&mut self, s: [[f64; 3]; 3])

Set item stress

pub fn set_dipole(&mut self, d: [f64; 3])

Set item dipole.

pub fn set_molecule(&mut self, m: Molecule)

Set item Molecule.

pub fn set_force_constants(&mut self, fc: Vec<[f64; 3]>)

Set item force constants.

pub fn get_energy(&self) -> Option<f64>

Get energy component.

pub fn get_dipole(&self) -> Option<[f64; 3]>

Get dipole moment component.

pub fn get_forces(&self) -> Option<&Vec<[f64; 3]>>

Get forces component.

pub fn get_stress(&self) -> Option<[[f64; 3]; 3]>

Get stress component.

pub fn get_molecule(&self) -> Option<&Molecule>

Get molecule structure.

pub fn get_force_constants(&self) -> Option<&Vec<[f64; 3]>>

Get force constants component.

pub fn set_structure<A, C>(&mut self, atoms: A, cell: Option<C>, scaled: bool)

where A: IntoIterator, A::Item: Into<Atom>, C: Into<[[f64; 3]; 3]>,

Set molecule structure.

Parameters

• atoms: a list of symbol and position pairs

• cell: three Lattice vectors array

• scaled: indicates if input atom positions in scaled coordinates

Trait Implementations

impl Clone for Computed

fn clone(&self) -> Computed

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Computed

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

Formats the value using the given formatter.

impl Default for Computed

fn default() -> Computed

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Computed

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for Computed

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

Formats the value using the given formatter.

impl FromStr for Computed

type Err = Error

The associated error which can be returned from parsing.

fn from_str(s: &str) -> Result<Self>

Parses a string s to return a value of this type.

impl Serialize for Computed

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.