[−]Trait lumol::PairPotential
Marker trait for potentials that can be used for non-bonded two body interactions.
Example
use lumol_core::energy::{Potential, PairPotential}; // A no-op potential #[derive(Clone)] struct Null; impl Potential for Null { fn energy(&self, x: f64) -> f64 {0.0} fn force(&self, x: f64) -> f64 {0.0} } // By implementing this trait, we can use the Null potential for pair // interactions impl PairPotential for Null { fn tail_energy(&self, cutoff: f64) -> f64 { return 0.0; } fn tail_virial(&self, cutoff: f64) -> f64 { return 0.0; } }
Required methods
fn tail_energy(&self, cutoff: f64) -> f64
Compute the tail correction to the energy for the given cutoff.
Calling V(r) the Potential::energy(r) function corresponding to this
potential, this function should return the integral from cutoff to
infinity of r^2 V(r): \int_{cutoff}^\infty r^2 V(r) dr.
If this integral does not converge for the current potential, this function should then return 0 to disable tail corrections.
fn tail_virial(&self, cutoff: f64) -> f64
Compute the tail correction to the virial for the given cutoff.
Calling f(r) the Potential::force(r) function corresponding to this
potential, this function should return the integral from cutoff to
infinity of f(r) r^3: \int_{cutoff}^\infty r^3 f(r) dr.
If this integral does not converge for the current potential, this function should then return 0.0 to disable tail corrections.
Provided methods
fn virial(&self, r: &Vector3D) -> Matrix3
Compute the virial contribution corresponding to the distance r
between the particles.