Struct lumol::TableComputation

pub struct TableComputation { /* fields omitted */ }

Computation of a potential using tabulated values.

This can be faster than direct computation for smooth potentials, but will uses more memory and be less precise than direct computation. Values are tabulated in the [0, max) range, and a cutoff is applied after max.

Implementations

impl TableComputation

pub fn new(
    potential: Box<dyn PairPotential + 'static, Global>,
    size: usize,
    max: f64
) -> TableComputation

Create a new TableComputation for potential, with size points and a maximum value of max.

Examples

use lumol_core::energy::TableComputation;
use lumol_core::energy::Harmonic;

let potential = Box::new(Harmonic{x0: 0.5, k: 4.2});
let table = TableComputation::new(potential, 1000, 2.0);

assert_eq!(table.energy(1.0), 0.525);
assert_eq!(table.energy(3.0), 0.0);

Trait Implementations

impl Clone for TableComputation

pub fn clone(&self) -> TableComputation

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Computation for TableComputation

pub fn compute_energy(&self, r: f64) -> f64

Compute the energy value at r

pub fn compute_force(&self, r: f64) -> f64

Compute the force value at r

impl FromTomlWithData for TableComputation

type Data = Box<dyn PairPotential + 'static, Global>

The type of the additional data needed.

pub fn from_toml(
    table: &Map<String, Value>,
    potential: Box<dyn PairPotential + 'static, Global>
) -> Result<TableComputation, Error>

Do the conversion from table and data to Self.

impl PairPotential for TableComputation

pub fn tail_energy(&self, cutoff: f64) -> f64

Compute the tail correction to the energy for the given cutoff.

pub fn tail_virial(&self, cutoff: f64) -> f64

Compute the tail correction to the virial for the given cutoff.

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles.