[]Trait lumol::sys::compute::Compute

pub trait Compute {
    type Output;
    fn compute(&self, system: &System) -> Self::Output;
}

The Compute trait allow to compute properties of a system, without modifying this system. The Output type is the type of the computed property.

Associated Types

type Output

The data type of the property

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Required methods

fn compute(&self, system: &System) -> Self::Output

Compute the property

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Implementors

impl Compute for AtomicVirial

type Output = Matrix3

impl Compute for Forces

type Output = Vec<Vector3D>

impl Compute for KineticEnergy

type Output = f64

impl Compute for MolecularVirial

type Output = Matrix3

impl Compute for PotentialEnergy

type Output = f64

impl Compute for Pressure

type Output = f64

impl Compute for PressureAtTemperature

type Output = f64

impl Compute for Stress

type Output = Matrix3

impl Compute for StressAtTemperature

type Output = Matrix3

impl Compute for Temperature

type Output = f64

impl Compute for TotalEnergy

type Output = f64

impl Compute for Virial

type Output = Matrix3

impl Compute for Volume

type Output = f64

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